============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TYR 4 0.840 12.984 35.993 38.523 -99.200 -91.000 TRP 9 1.040 10.866 31.112 41.664 -99.200 -91.000 TRP6 9 1.020 10.805 33.340 42.436 -99.200 -91.000 HIS 14 0.900 1.286 24.150 44.626 -99.200 -91.000 TYR 56 0.840 17.204 21.860 34.736 -99.200 -91.000 HIS 59 0.900 5.582 15.776 33.802 -99.200 -91.000 TYR 68 0.840 10.902 45.185 26.034 -99.200 -91.000 PHE 74 1.000 25.329 28.590 32.341 -99.200 -91.000 HIS 76 0.900 24.983 22.717 20.962 -99.200 -91.000 PHE 78 1.000 21.164 16.686 17.706 -99.200 -91.000 PHE 79 1.000 22.373 10.981 22.804 -99.200 -91.000 TRP 92 1.040 25.752 3.286 22.628 -99.200 -91.000 TRP6 92 1.020 24.629 4.923 21.333 -99.200 -91.000 HIS 101 0.900 17.869 16.623 28.448 -99.200 -91.000 PHE 114 1.000 10.051 27.328 27.434 -99.200 -91.000 PHE 129 1.000 11.732 31.500 24.058 -99.200 -91.000 PHE 132 1.000 15.864 27.058 26.421 -99.200 -91.000 PHE 139 1.000 10.311 11.817 16.705 -99.200 -91.000 TYR 146 0.840 11.840 12.080 11.579 -99.200 -91.000 HIS 147 0.900 3.960 12.074 12.462 -99.200 -91.000 PHE 162 1.000 9.044 37.623 20.141 -99.200 -91.000 HIS 163 0.900 19.173 36.991 18.899 -99.200 -91.000 PHE 168 1.000 14.496 24.671 19.126 -99.200 -91.000 TYR 170 0.840 13.982 11.105 18.505 -99.200 -91.000 HIS 173 0.900 4.375 20.831 14.385 -99.200 -91.000 HIS 211 0.900 25.212 22.715 11.631 -99.200 -91.000 HIS 225 0.900 8.136 35.452 6.962 -99.200 -91.000 PHE 236 1.000 21.416 18.490 9.357 -99.200 -91.000 PHE 245 1.000 11.223 31.286 0.915 -99.200 -91.000 PHE 261 1.000 18.938 11.088 2.630 -99.200 -91.000 TYR 262 0.840 12.625 12.072 1.448 -99.200 -91.000 HIS 280 0.900 27.074 21.655 -3.452 -99.200 -91.000 TYR 288 0.840 20.455 5.366 10.583 -99.200 -91.000 PHE 291 1.000 14.522 7.172 9.735 -99.200 -91.000 TYR 302 0.840 7.006 19.257 -6.293 -99.200 -91.000 HIS 306 0.900 6.887 22.983 -7.858 -99.200 -91.000 PHE 319 1.000 20.150 22.955 -9.085 -99.200 -91.000 TYR 321 0.840 18.905 13.335 -9.324 -99.200 -91.000 HIS 352 0.900 28.778 22.080 -13.018 -99.200 -91.000 HIS 361 0.900 21.565 19.831 -16.975 -99.200 -91.000 HIS 370 0.900 5.919 36.634 -21.976 -99.200 -91.000 TYR 385 0.840 7.014 20.204 -21.691 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2inuB1 PRO 52 HA -0.08 -0.12 0.28 -0.51 4.44 4.02 2inuB1 PRO 52 HB2 -0.03 0.02 0.01 -0.04 2.28 2.24 2inuB1 PRO 52 HB3 -0.03 -0.00 0.02 -0.04 2.02 1.96 2inuB1 PRO 52 HG2 -0.02 -0.01 0.03 -0.04 2.03 1.99 2inuB1 PRO 52 HG3 -0.03 -0.01 0.05 -0.04 2.03 2.00 2inuB1 PRO 52 HD2 -0.02 -0.00 0.05 -0.04 3.68 3.66 2inuB1 PRO 52 HD3 -0.03 -0.01 0.05 -0.04 3.65 3.61 2inuB1 ASN 53 H -0.13 0.12 0.11 -0.55 8.53 8.08 2inuB1 ASN 53 HA -0.09 0.02 0.33 -0.75 4.76 4.26 2inuB1 ASN 53 HB2 -0.02 0.18 -0.10 -0.04 2.88 2.89 2inuB1 ASN 53 HB3 0.01 0.04 0.37 -0.04 2.79 3.17 2inuB1 ASN 53 HD21 -0.00 -0.04 -0.03 -0.04 7.03 6.92 2inuB1 ASN 53 HD22 -0.01 0.01 -0.11 -0.04 7.74 7.60 2inuB1 THR 54 H -0.19 0.06 -0.43 -0.55 8.28 7.17 2inuB1 THR 54 HA 0.00 0.26 1.08 -0.75 4.39 4.97 2inuB1 THR 54 HB -0.06 -0.07 0.03 -0.04 4.32 4.18 2inuB1 THR 54 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.07 2inuB1 TYR 55 H 0.17 0.76 0.41 -0.55 8.29 9.08 2inuB1 TYR 55 HA -0.01 0.18 0.96 -0.75 4.56 4.93 2inuB1 TYR 55 HB2 -0.20 -0.02 0.03 -0.04 3.06 2.83 2inuB1 TYR 55 HB3 -0.18 -0.02 0.01 -0.04 2.98 2.75 2inuB1 TYR 55 HD2 -0.45 0.11 -0.12 -0.04 7.15 6.65 2inuB1 TYR 55 HE2 -0.55 0.02 -0.11 -0.04 6.85 6.17 2inuB1 ASP 56 H 0.17 0.26 0.17 -0.55 8.40 8.45 2inuB1 ASP 56 HA 0.06 0.27 0.91 -0.75 4.63 5.11 2inuB1 ASP 56 HB2 0.08 0.08 0.00 -0.04 2.71 2.84 2inuB1 ASP 56 HB3 0.11 -0.07 0.17 -0.04 2.70 2.86 2inuB1 VAL 57 H -0.03 0.74 0.29 -0.55 8.24 8.69 2inuB1 VAL 57 HA 0.02 0.07 0.36 -0.75 4.13 3.82 2inuB1 VAL 57 HB -0.13 -0.06 0.06 -0.04 2.12 1.95 2inuB1 VAL 57 HG13 -0.16 0.03 -0.05 -0.04 0.97 0.76 2inuB1 VAL 57 HG23 -0.30 0.06 0.12 -0.04 0.95 0.80 2inuB1 THR 58 H 0.06 0.10 -0.20 -0.55 8.28 7.69 2inuB1 THR 58 HA 0.11 0.05 0.46 -0.75 4.39 4.25 2inuB1 THR 58 HB 0.11 0.02 0.08 -0.04 4.32 4.49 2inuB1 THR 58 HG23 0.19 0.00 -0.00 -0.04 1.22 1.37 2inuB1 THR 59 H 0.14 0.25 -0.21 -0.55 8.28 7.91 2inuB1 THR 59 HA 0.09 0.19 0.78 -0.75 4.39 4.69 2inuB1 THR 59 HB 0.09 -0.00 0.12 -0.04 4.32 4.48 2inuB1 THR 59 HG23 0.08 -0.02 -0.02 -0.04 1.22 1.22 2inuB1 TRP 60 H 0.31 0.24 -0.17 -0.55 7.97 7.81 2inuB1 TRP 60 HA 0.05 0.07 0.77 -0.75 4.62 4.76 2inuB1 TRP 60 HB2 0.12 -0.06 0.04 -0.04 3.23 3.29 2inuB1 TRP 60 HB3 0.05 0.06 0.13 -0.04 3.23 3.43 2inuB1 TRP 60 HD1 0.01 -0.04 -0.22 -0.04 7.22 6.93 2inuB1 TRP 60 HE1 0.01 -0.08 -0.25 -0.04 10.20 9.84 2inuB1 TRP 60 HE3 0.18 -0.03 -0.01 -0.04 7.59 7.69 2inuB1 TRP 60 HZ2 0.06 0.02 -0.04 -0.04 7.44 7.44 2inuB1 TRP 60 HZ3 0.13 -0.02 0.00 -0.04 7.13 7.20 2inuB1 TRP 60 HH2 0.15 -0.01 0.02 -0.04 7.19 7.30 2inuB1 ARG 61 H -0.47 0.15 0.19 -0.55 8.46 7.77 2inuB1 ARG 61 HA -0.10 0.19 0.69 -0.75 4.34 4.36 2inuB1 ARG 61 HB2 -0.12 0.04 -0.03 -0.04 1.90 1.74 2inuB1 ARG 61 HB3 -0.13 0.04 0.02 -0.04 1.80 1.69 2inuB1 ARG 61 HG2 -0.38 -0.02 0.10 -0.04 1.67 1.32 2inuB1 ARG 61 HG3 -0.28 -0.06 -0.29 -0.04 1.67 1.00 2inuB1 ARG 61 HD2 -0.11 0.02 -0.06 -0.04 3.22 3.03 2inuB1 ARG 61 HD3 -0.13 0.02 0.01 -0.04 3.22 3.08 2inuB1 ILE 62 H -0.04 0.31 0.07 -0.55 8.25 8.04 2inuB1 ILE 62 HA 0.00 0.09 0.64 -0.75 4.18 4.16 2inuB1 ILE 62 HB 0.09 0.26 0.14 -0.04 1.89 2.34 2inuB1 ILE 62 HG12 0.25 0.00 -0.05 -0.04 1.49 1.65 2inuB1 ILE 62 HG13 0.14 0.09 0.01 -0.04 1.21 1.41 2inuB1 ILE 62 HG23 0.13 -0.09 -0.05 -0.04 0.93 0.89 2inuB1 ILE 62 HD13 0.10 0.00 -0.15 -0.04 0.88 0.78 2inuB1 LYS 63 H -0.09 0.25 0.10 -0.55 8.42 8.13 2inuB1 LYS 63 HA -0.09 0.08 0.24 -0.75 4.32 3.79 2inuB1 LYS 63 HB2 -0.09 0.07 0.12 -0.04 1.87 1.93 2inuB1 LYS 63 HB3 -0.01 -0.03 0.08 -0.04 1.79 1.78 2inuB1 LYS 63 HG2 -0.04 0.01 -0.14 -0.04 1.46 1.25 2inuB1 LYS 63 HG3 -0.07 0.00 0.04 -0.04 1.46 1.39 2inuB1 LYS 63 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 2inuB1 LYS 63 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 2inuB1 LYS 63 HE2 -0.08 -0.01 0.01 -0.04 2.99 2.88 2inuB1 LYS 63 HE3 -0.08 0.03 0.03 -0.04 2.99 2.93 2inuB1 ALA 64 H 0.07 0.05 -0.21 -0.55 8.40 7.77 2inuB1 ALA 64 HA -0.09 0.16 0.65 -0.75 4.34 4.31 2inuB1 ALA 64 HB3 0.07 -0.00 0.04 -0.04 1.41 1.48 2inuB1 HIS 65 H 0.11 0.14 -0.45 -0.55 8.41 7.67 2inuB1 HIS 65 HA -0.01 0.18 0.80 -0.75 4.63 4.85 2inuB1 HIS 65 HB2 0.01 -0.02 0.13 -0.04 3.26 3.35 2inuB1 HIS 65 HB3 0.01 -0.06 0.11 -0.04 3.20 3.21 2inuB1 HIS 65 HD2 0.00 -0.03 -0.00 -0.04 6.97 6.89 2inuB1 HIS 65 HE1 0.01 -0.01 -0.08 -0.04 7.75 7.62 2inuB1 PRO 66 HA -0.01 0.06 0.45 -0.51 4.44 4.43 2inuB1 PRO 66 HB2 -0.02 -0.04 0.05 -0.04 2.28 2.22 2inuB1 PRO 66 HB3 -0.03 0.01 0.01 -0.04 2.02 1.98 2inuB1 PRO 66 HG2 -0.05 0.02 0.00 -0.04 2.03 1.97 2inuB1 PRO 66 HG3 -0.05 0.05 -0.04 -0.04 2.03 1.95 2inuB1 PRO 66 HD2 -0.07 0.12 -0.09 -0.04 3.68 3.59 2inuB1 PRO 66 HD3 -0.05 0.17 -0.52 -0.04 3.65 3.21 2inuB1 GLU 67 H 0.02 0.12 -0.14 -0.55 8.60 8.06 2inuB1 GLU 67 HA 0.02 0.23 0.74 -0.75 4.29 4.52 2inuB1 GLU 67 HB2 0.01 -0.01 0.04 -0.04 2.09 2.09 2inuB1 GLU 67 HB3 0.02 0.01 0.03 -0.04 1.99 2.01 2inuB1 GLU 67 HG2 0.01 -0.01 0.07 -0.04 2.34 2.37 2inuB1 GLU 67 HG3 0.02 -0.01 0.18 -0.04 2.34 2.49 2inuB1 VAL 68 H 0.06 0.34 -0.47 -0.55 8.24 7.62 2inuB1 VAL 68 HA 0.05 0.03 0.62 -0.75 4.13 4.07 2inuB1 VAL 68 HB 0.08 0.18 0.24 -0.04 2.12 2.57 2inuB1 VAL 68 HG13 0.03 -0.01 -0.03 -0.04 0.97 0.92 2inuB1 VAL 68 HG23 0.07 -0.03 -0.02 -0.04 0.95 0.92 2inuB1 THR 69 H 0.06 0.19 0.12 -0.55 8.28 8.09 2inuB1 THR 69 HA 0.08 0.32 0.69 -0.75 4.39 4.73 2inuB1 THR 69 HB 0.09 -0.05 0.17 -0.04 4.32 4.48 2inuB1 THR 69 HG23 0.05 0.09 -0.07 -0.04 1.22 1.24 2inuB1 ALA 70 H 0.11 0.29 0.12 -0.55 8.40 8.37 2inuB1 ALA 70 HA 0.05 0.03 0.28 -0.75 4.34 3.95 2inuB1 ALA 70 HB3 -0.01 0.06 -0.03 -0.04 1.41 1.39 2inuB1 GLN 71 H 0.16 0.04 -0.20 -0.55 8.47 7.92 2inuB1 GLN 71 HA 0.18 0.19 0.57 -0.75 4.36 4.54 2inuB1 GLN 71 HB2 0.07 -0.07 0.07 -0.04 2.15 2.18 2inuB1 GLN 71 HB3 0.03 0.07 0.08 -0.04 2.02 2.15 2inuB1 GLN 71 HG2 0.05 0.10 0.05 -0.04 2.40 2.56 2inuB1 GLN 71 HG3 0.11 -0.08 0.07 -0.04 2.39 2.45 2inuB1 GLN 71 HE21 0.01 0.00 0.03 -0.04 6.97 6.97 2inuB1 GLN 71 HE22 0.04 -0.02 0.04 -0.04 7.69 7.71 2inuB1 SER 72 H 0.09 0.00 -0.23 -0.55 8.46 7.77 2inuB1 SER 72 HA 0.09 0.16 0.74 -0.75 4.49 4.73 2inuB1 SER 72 HB2 0.05 0.02 0.09 -0.04 3.95 4.06 2inuB1 SER 72 HB3 0.05 -0.01 0.11 -0.04 3.93 4.04 2inuB1 ASP 73 H 0.08 0.65 -0.05 -0.55 8.40 8.53 2inuB1 ASP 73 HA 0.10 0.31 0.69 -0.75 4.63 4.98 2inuB1 ASP 73 HB2 0.08 0.14 -0.14 -0.04 2.71 2.75 2inuB1 ASP 73 HB3 0.04 -0.01 0.18 -0.04 2.70 2.88 2inuB1 ILE 74 H 0.05 0.67 0.15 -0.55 8.25 8.57 2inuB1 ILE 74 HA -0.00 -0.02 0.44 -0.75 4.18 3.84 2inuB1 ILE 74 HB -0.01 0.26 0.13 -0.04 1.89 2.23 2inuB1 ILE 74 HG12 -0.09 -0.02 -0.05 -0.04 1.49 1.28 2inuB1 ILE 74 HG13 -0.15 -0.09 0.09 -0.04 1.21 1.03 2inuB1 ILE 74 HG23 -0.01 0.04 -0.26 -0.04 0.93 0.65 2inuB1 ILE 74 HD13 -0.42 0.02 -0.09 -0.04 0.88 0.34 2inuB1 GLY 75 H -0.02 0.02 -0.26 -0.55 8.43 7.63 2inuB1 GLY 75 HA2 -0.12 0.11 0.41 -0.51 4.01 3.90 2inuB1 GLY 75 HA3 -0.07 0.28 0.34 -0.51 4.01 4.05 2inuB1 ALA 76 H 0.00 0.08 -0.11 -0.55 8.40 7.83 2inuB1 ALA 76 HA -0.01 0.06 0.38 -0.75 4.34 4.01 2inuB1 ALA 76 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 2inuB1 VAL 77 H 0.03 0.36 -0.28 -0.55 8.24 7.79 2inuB1 VAL 77 HA 0.15 0.04 0.35 -0.75 4.13 3.92 2inuB1 VAL 77 HB 0.01 0.07 0.14 -0.04 2.12 2.30 2inuB1 VAL 77 HG13 0.13 0.02 -0.08 -0.04 0.97 1.00 2inuB1 VAL 77 HG23 0.09 0.04 -0.18 -0.04 0.95 0.87 2inuB1 ILE 78 H -0.04 0.66 -0.07 -0.55 8.25 8.25 2inuB1 ILE 78 HA -0.19 -0.01 0.40 -0.75 4.18 3.63 2inuB1 ILE 78 HB -0.02 0.13 0.13 -0.04 1.89 2.09 2inuB1 ILE 78 HG12 -0.10 -0.07 -0.01 -0.04 1.49 1.26 2inuB1 ILE 78 HG13 -0.07 0.10 0.09 -0.04 1.21 1.30 2inuB1 ILE 78 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 2inuB1 ILE 78 HD13 0.09 -0.01 -0.08 -0.04 0.88 0.85 2inuB1 ASN 79 H -0.04 0.58 -0.18 -0.55 8.53 8.34 2inuB1 ASN 79 HA -0.04 0.03 0.47 -0.75 4.76 4.46 2inuB1 ASN 79 HB2 -0.01 0.10 0.15 -0.04 2.88 3.08 2inuB1 ASN 79 HB3 -0.01 -0.06 0.04 -0.04 2.79 2.72 2inuB1 ASN 79 HD21 -0.04 0.52 -0.04 -0.04 7.03 7.42 2inuB1 ASN 79 HD22 -0.03 -0.13 -0.15 -0.04 7.74 7.39 2inuB1 ASP 80 H 0.02 0.53 -0.22 -0.55 8.40 8.19 2inuB1 ASP 80 HA 0.08 0.01 0.44 -0.75 4.63 4.40 2inuB1 ASP 80 HB2 0.16 0.04 0.11 -0.04 2.71 2.98 2inuB1 ASP 80 HB3 0.38 0.15 0.06 -0.04 2.70 3.25 2inuB1 ILE 81 H -0.24 0.41 -0.29 -0.55 8.25 7.57 2inuB1 ILE 81 HA -0.96 0.04 0.50 -0.75 4.18 3.00 2inuB1 ILE 81 HB -0.58 0.13 0.16 -0.04 1.89 1.55 2inuB1 ILE 81 HG12 -2.01 -0.06 -0.03 -0.04 1.49 -0.66 2inuB1 ILE 81 HG13 -1.14 0.14 -0.02 -0.04 1.21 0.15 2inuB1 ILE 81 HG23 -1.66 -0.02 -0.21 -0.04 0.93 -1.00 2inuB1 ILE 81 HD13 -0.45 -0.02 -0.13 -0.04 0.88 0.23 2inuB1 ILE 82 H -0.23 0.68 -0.00 -0.55 8.25 8.15 2inuB1 ILE 82 HA -0.20 0.01 0.38 -0.75 4.18 3.62 2inuB1 ILE 82 HB -0.07 0.14 0.16 -0.04 1.89 2.07 2inuB1 ILE 82 HG12 -0.12 -0.06 0.02 -0.04 1.49 1.29 2inuB1 ILE 82 HG13 -0.16 0.13 0.08 -0.04 1.21 1.22 2inuB1 ILE 82 HG23 -0.05 -0.01 -0.04 -0.04 0.93 0.79 2inuB1 ILE 82 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.76 2inuB1 ALA 83 H -0.06 0.46 -0.36 -0.55 8.40 7.89 2inuB1 ALA 83 HA 0.00 0.03 0.41 -0.75 4.34 4.02 2inuB1 ALA 83 HB3 0.04 0.04 0.10 -0.04 1.41 1.55 2inuB1 ASP 84 H -0.04 0.39 -0.34 -0.55 8.40 7.86 2inuB1 ASP 84 HA 0.13 0.02 0.48 -0.75 4.63 4.51 2inuB1 ASP 84 HB2 0.34 0.03 0.15 -0.04 2.71 3.19 2inuB1 ASP 84 HB3 -0.08 0.14 0.15 -0.04 2.70 2.88 2inuB1 ILE 85 H -0.08 0.42 -0.24 -0.55 8.25 7.80 2inuB1 ILE 85 HA 0.07 0.01 0.43 -0.75 4.18 3.94 2inuB1 ILE 85 HB -0.06 0.14 0.16 -0.04 1.89 2.09 2inuB1 ILE 85 HG12 0.08 -0.04 -0.07 -0.04 1.49 1.42 2inuB1 ILE 85 HG13 -0.24 0.24 -0.01 -0.04 1.21 1.16 2inuB1 ILE 85 HG23 0.01 0.00 -0.15 -0.04 0.93 0.74 2inuB1 ILE 85 HD13 -0.20 -0.03 -0.16 -0.04 0.88 0.45 2inuB1 LYS 86 H -0.01 0.57 -0.06 -0.55 8.42 8.37 2inuB1 LYS 86 HA 0.01 0.13 0.36 -0.75 4.32 4.07 2inuB1 LYS 86 HB2 0.01 0.05 0.09 -0.04 1.87 1.98 2inuB1 LYS 86 HB3 0.01 -0.03 -0.01 -0.04 1.79 1.72 2inuB1 LYS 86 HG2 0.00 0.02 0.01 -0.04 1.46 1.45 2inuB1 LYS 86 HG3 -0.01 0.08 0.04 -0.04 1.46 1.52 2inuB1 LYS 86 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.62 2inuB1 LYS 86 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.61 2inuB1 LYS 86 HE2 -0.01 -0.02 -0.13 -0.04 2.99 2.79 2inuB1 LYS 86 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 2inuB1 GLN 87 H 0.04 0.22 -0.60 -0.55 8.47 7.59 2inuB1 GLN 87 HA 0.04 -0.04 0.32 -0.75 4.36 3.92 2inuB1 GLN 87 HB2 0.08 0.11 0.22 -0.04 2.15 2.51 2inuB1 GLN 87 HB3 0.08 0.30 0.21 -0.04 2.02 2.57 2inuB1 GLN 87 HG2 0.09 -0.06 -0.01 -0.04 2.40 2.37 2inuB1 GLN 87 HG3 0.06 -0.01 -0.12 -0.04 2.39 2.27 2inuB1 GLN 87 HE21 0.08 -0.06 -0.02 -0.04 6.97 6.93 2inuB1 GLN 87 HE22 0.11 -0.01 -0.00 -0.04 7.69 7.75 2inuB1 ARG 88 H 0.06 0.40 -0.22 -0.55 8.46 8.15 2inuB1 ARG 88 HA 0.04 0.01 0.56 -0.75 4.34 4.19 2inuB1 ARG 88 HB2 0.06 0.10 0.21 -0.04 1.90 2.22 2inuB1 ARG 88 HB3 0.04 -0.09 0.06 -0.04 1.80 1.76 2inuB1 ARG 88 HG2 0.06 -0.08 0.02 -0.04 1.67 1.64 2inuB1 ARG 88 HG3 0.09 0.17 0.12 -0.04 1.67 2.01 2inuB1 ARG 88 HD2 0.05 -0.07 0.03 -0.04 3.22 3.19 2inuB1 ARG 88 HD3 0.10 -0.06 0.02 -0.04 3.22 3.24 2inuB1 GLN 89 H 0.03 0.80 0.09 -0.55 8.47 8.85 2inuB1 GLN 89 HA 0.03 0.04 0.87 -0.75 4.36 4.55 2inuB1 GLN 89 HB2 0.03 -0.02 0.24 -0.04 2.15 2.36 2inuB1 GLN 89 HB3 0.03 0.21 0.34 -0.04 2.02 2.56 2inuB1 GLN 89 HG2 0.03 -0.02 0.01 -0.04 2.40 2.38 2inuB1 GLN 89 HG3 0.03 0.02 0.11 -0.04 2.39 2.51 2inuB1 GLN 89 HE21 0.03 0.44 0.15 -0.04 6.97 7.55 2inuB1 GLN 89 HE22 0.03 -0.08 0.05 -0.04 7.69 7.65 2inuB1 THR 90 H 0.02 0.23 0.11 -0.55 8.28 8.08 2inuB1 THR 90 HA 0.02 0.22 0.68 -0.75 4.39 4.56 2inuB1 THR 90 HB 0.02 -0.09 0.09 -0.04 4.32 4.29 2inuB1 THR 90 HG23 0.02 0.04 -0.07 -0.04 1.22 1.17 2inuB1 SER 91 H 0.02 0.14 -0.02 -0.55 8.46 8.05 2inuB1 SER 91 HA 0.02 0.23 0.75 -0.75 4.49 4.73 2inuB1 SER 91 HB2 0.02 0.04 0.07 -0.04 3.95 4.04 2inuB1 SER 91 HB3 0.02 0.05 0.15 -0.04 3.93 4.11 2inuB1 PRO 92 HA 0.03 0.16 0.37 -0.51 4.44 4.49 2inuB1 PRO 92 HB2 0.02 -0.04 0.03 -0.04 2.28 2.24 2inuB1 PRO 92 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 2inuB1 PRO 92 HG2 0.02 -0.00 0.09 -0.04 2.03 2.09 2inuB1 PRO 92 HG3 0.02 0.11 0.06 -0.04 2.03 2.18 2inuB1 PRO 92 HD2 0.02 0.01 0.26 -0.04 3.68 3.92 2inuB1 PRO 92 HD3 0.02 0.49 0.26 -0.04 3.65 4.38 2inuB1 ASP 93 H 0.02 0.01 -0.57 -0.55 8.40 7.32 2inuB1 ASP 93 HA 0.03 0.19 0.67 -0.75 4.63 4.76 2inuB1 ASP 93 HB2 0.02 -0.04 -0.01 -0.04 2.71 2.64 2inuB1 ASP 93 HB3 0.01 -0.00 -0.05 -0.04 2.70 2.62 2inuB1 ALA 94 H 0.03 0.67 -0.45 -0.55 8.40 8.10 2inuB1 ALA 94 HA 0.01 0.13 0.70 -0.75 4.34 4.43 2inuB1 ALA 94 HB3 0.01 -0.03 0.08 -0.04 1.41 1.43 2inuB1 ARG 95 H 0.05 0.17 -0.28 -0.55 8.46 7.85 2inuB1 ARG 95 HA 0.05 0.15 0.80 -0.75 4.34 4.58 2inuB1 ARG 95 HB2 0.08 -0.00 0.02 -0.04 1.90 1.97 2inuB1 ARG 95 HB3 0.08 -0.03 0.10 -0.04 1.80 1.91 2inuB1 ARG 95 HG2 0.04 0.06 -0.06 -0.04 1.67 1.67 2inuB1 ARG 95 HG3 0.04 0.27 -0.56 -0.04 1.67 1.38 2inuB1 ARG 95 HD2 0.03 -0.10 -0.03 -0.04 3.22 3.08 2inuB1 ARG 95 HD3 0.03 0.50 -0.09 -0.04 3.22 3.61 2inuB1 PRO 96 HA -0.08 0.02 0.39 -0.51 4.44 4.26 2inuB1 PRO 96 HB2 -0.00 0.13 -0.01 -0.04 2.28 2.36 2inuB1 PRO 96 HB3 -0.04 -0.01 0.01 -0.04 2.02 1.94 2inuB1 PRO 96 HG2 -0.01 0.02 -0.02 -0.04 2.03 1.98 2inuB1 PRO 96 HG3 -0.03 0.01 -0.02 -0.04 2.03 1.95 2inuB1 PRO 96 HD2 0.02 0.21 -0.12 -0.04 3.68 3.76 2inuB1 PRO 96 HD3 0.02 -0.09 -0.49 -0.04 3.65 3.05 2inuB1 GLY 97 H 0.06 0.01 -0.18 -0.55 8.43 7.77 2inuB1 GLY 97 HA2 0.05 -0.05 0.17 -0.51 4.01 3.67 2inuB1 GLY 97 HA3 0.09 0.39 0.69 -0.51 4.01 4.67 2inuB1 ALA 98 H -0.00 0.38 0.31 -0.55 8.40 8.54 2inuB1 ALA 98 HA 0.02 0.12 0.53 -0.75 4.34 4.25 2inuB1 ALA 98 HB3 0.10 0.04 -0.00 -0.04 1.41 1.51 2inuB1 ALA 99 H 0.04 0.79 0.49 -0.55 8.40 9.17 2inuB1 ALA 99 HA -0.07 0.29 1.17 -0.75 4.34 4.98 2inuB1 ALA 99 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.41 2inuB1 ILE 100 H -0.11 0.87 0.45 -0.55 8.25 8.91 2inuB1 ILE 100 HA -0.03 0.08 0.95 -0.75 4.18 4.42 2inuB1 ILE 100 HB -0.18 0.01 0.20 -0.04 1.89 1.88 2inuB1 ILE 100 HG12 -0.36 -0.01 -0.14 -0.04 1.49 0.94 2inuB1 ILE 100 HG13 -0.19 0.00 -0.33 -0.04 1.21 0.65 2inuB1 ILE 100 HG23 -0.18 -0.02 -0.16 -0.04 0.93 0.53 2inuB1 ILE 100 HD13 -0.28 -0.01 -0.09 -0.04 0.88 0.46 2inuB1 ILE 101 H -0.02 0.74 0.34 -0.55 8.25 8.77 2inuB1 ILE 101 HA -0.10 0.31 0.89 -0.75 4.18 4.52 2inuB1 ILE 101 HB 0.04 -0.10 0.25 -0.04 1.89 2.04 2inuB1 ILE 101 HG12 -0.01 0.09 -0.00 -0.04 1.49 1.53 2inuB1 ILE 101 HG13 0.00 -0.04 -0.04 -0.04 1.21 1.09 2inuB1 ILE 101 HG23 0.05 -0.01 -0.16 -0.04 0.93 0.77 2inuB1 ILE 101 HD13 -0.10 0.01 -0.14 -0.04 0.88 0.60 2inuB1 ILE 102 H -0.08 0.83 0.43 -0.55 8.25 8.88 2inuB1 ILE 102 HA -0.10 0.04 1.08 -0.75 4.18 4.45 2inuB1 ILE 102 HB -0.14 0.01 0.13 -0.04 1.89 1.86 2inuB1 ILE 102 HG12 -0.29 -0.06 -0.13 -0.04 1.49 0.96 2inuB1 ILE 102 HG13 -0.27 0.02 -0.34 -0.04 1.21 0.58 2inuB1 ILE 102 HG23 -0.21 0.02 -0.14 -0.04 0.93 0.57 2inuB1 ILE 102 HD13 -0.62 0.01 -0.14 -0.04 0.88 0.09 2inuB1 PRO 103 HA 0.30 0.07 0.38 -0.51 4.44 4.68 2inuB1 PRO 103 HB2 0.23 0.02 -0.02 -0.04 2.28 2.46 2inuB1 PRO 103 HB3 0.09 0.07 0.08 -0.04 2.02 2.22 2inuB1 PRO 103 HG2 0.12 -0.10 0.05 -0.04 2.03 2.06 2inuB1 PRO 103 HG3 0.17 0.07 0.02 -0.04 2.03 2.25 2inuB1 PRO 103 HD2 0.02 -0.01 0.24 -0.04 3.68 3.89 2inuB1 PRO 103 HD3 0.09 0.26 -0.27 -0.04 3.65 3.69 2inuB1 PRO 104 HA 0.14 0.02 0.22 -0.51 4.44 4.31 2inuB1 PRO 104 HB2 -0.05 -0.00 0.11 -0.04 2.28 2.30 2inuB1 PRO 104 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.02 2inuB1 PRO 104 HG2 -0.27 0.03 0.09 -0.04 2.03 1.85 2inuB1 PRO 104 HG3 -0.08 0.01 0.08 -0.04 2.03 2.00 2inuB1 PRO 104 HD2 -0.23 0.07 0.20 -0.04 3.68 3.68 2inuB1 PRO 104 HD3 -0.37 0.12 0.16 -0.04 3.65 3.53 2inuB1 GLY 105 H 0.09 0.63 0.42 -0.55 8.43 9.02 2inuB1 GLY 105 HA2 -0.13 -0.04 0.34 -0.51 4.01 3.66 2inuB1 GLY 105 HA3 -0.33 0.07 0.45 -0.51 4.01 3.69 2inuB1 ASP 106 H -0.37 0.12 0.15 -0.55 8.40 7.75 2inuB1 ASP 106 HA -0.14 0.25 0.88 -0.75 4.63 4.88 2inuB1 ASP 106 HB2 -0.14 -0.07 0.19 -0.04 2.71 2.64 2inuB1 ASP 106 HB3 -0.09 0.03 0.00 -0.04 2.70 2.60 2inuB1 TYR 107 H -0.14 0.76 0.33 -0.55 8.29 8.69 2inuB1 TYR 107 HA -0.02 0.13 1.04 -0.75 4.56 4.95 2inuB1 TYR 107 HB2 -0.03 -0.01 0.02 -0.04 3.06 2.99 2inuB1 TYR 107 HB3 -0.01 0.13 -0.02 -0.04 2.98 3.04 2inuB1 TYR 107 HD2 0.02 0.03 -0.48 -0.04 7.15 6.68 2inuB1 TYR 107 HE2 0.05 0.05 -0.18 -0.04 6.85 6.72 2inuB1 ASP 108 H 0.07 0.48 0.19 -0.55 8.40 8.60 2inuB1 ASP 108 HA -0.08 0.16 0.85 -0.75 4.63 4.80 2inuB1 ASP 108 HB2 0.06 0.15 0.19 -0.04 2.71 3.07 2inuB1 ASP 108 HB3 -0.08 -0.02 -0.02 -0.04 2.70 2.54 2inuB1 LEU 109 H -0.12 0.96 0.35 -0.55 8.37 9.01 2inuB1 LEU 109 HA -0.03 -0.17 1.03 -0.75 4.35 4.43 2inuB1 LEU 109 HB2 -0.05 0.02 -0.11 -0.04 1.64 1.46 2inuB1 LEU 109 HB3 -0.08 0.01 0.14 -0.04 1.64 1.67 2inuB1 LEU 109 HG -0.11 -0.19 -0.01 -0.04 1.64 1.28 2inuB1 LEU 109 HD13 -0.30 0.03 -0.08 -0.04 0.93 0.53 2inuB1 LEU 109 HD23 -0.13 0.03 -0.43 -0.04 0.89 0.32 2inuB1 HIS 110 H 0.08 -0.03 0.16 -0.55 8.41 8.08 2inuB1 HIS 110 HA -0.01 0.40 0.72 -0.75 4.63 4.98 2inuB1 HIS 110 HB2 -0.01 -0.10 0.17 -0.04 3.26 3.28 2inuB1 HIS 110 HB3 -0.01 -0.01 0.04 -0.04 3.20 3.18 2inuB1 HIS 110 HD2 0.00 0.34 0.10 -0.04 6.97 7.36 2inuB1 HIS 110 HE1 0.00 -0.02 0.01 -0.04 7.75 7.70 2inuB1 THR 111 H 0.05 -0.14 0.12 -0.55 8.28 7.76 2inuB1 THR 111 HA 0.01 0.18 0.78 -0.75 4.39 4.60 2inuB1 THR 111 HB -0.02 -0.18 -0.03 -0.04 4.32 4.05 2inuB1 THR 111 HG23 -0.02 0.08 -0.14 -0.04 1.22 1.09 2inuB1 GLN 112 H -0.02 0.11 0.14 -0.55 8.47 8.15 2inuB1 GLN 112 HA -0.11 0.18 0.40 -0.75 4.36 4.07 2inuB1 GLN 112 HB2 -0.03 0.20 0.08 -0.04 2.15 2.36 2inuB1 GLN 112 HB3 -0.02 -0.15 0.08 -0.04 2.02 1.89 2inuB1 GLN 112 HG2 -0.02 -0.10 -0.55 -0.04 2.40 1.68 2inuB1 GLN 112 HG3 -0.03 0.38 -0.17 -0.04 2.39 2.53 2inuB1 GLN 112 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.86 2inuB1 GLN 112 HE22 0.00 -0.05 -0.13 -0.04 7.69 7.47 2inuB1 VAL 113 H -0.22 0.80 0.34 -0.55 8.24 8.60 2inuB1 VAL 113 HA -0.05 0.10 0.84 -0.75 4.13 4.26 2inuB1 VAL 113 HB -0.30 0.04 0.27 -0.04 2.12 2.09 2inuB1 VAL 113 HG13 0.17 -0.03 -0.28 -0.04 0.97 0.78 2inuB1 VAL 113 HG23 -0.23 0.03 0.06 -0.04 0.95 0.77 2inuB1 VAL 114 H 0.01 0.18 0.14 -0.55 8.24 8.03 2inuB1 VAL 114 HA 0.07 0.34 0.91 -0.75 4.13 4.69 2inuB1 VAL 114 HB 0.02 -0.05 0.17 -0.04 2.12 2.22 2inuB1 VAL 114 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.83 2inuB1 VAL 114 HG23 0.02 0.01 -0.11 -0.04 0.95 0.83 2inuB1 VAL 115 H 0.13 0.65 0.24 -0.55 8.24 8.71 2inuB1 VAL 115 HA 0.04 0.09 0.84 -0.75 4.13 4.35 2inuB1 VAL 115 HB 0.19 -0.05 0.09 -0.04 2.12 2.30 2inuB1 VAL 115 HG13 -0.03 -0.00 -0.10 -0.04 0.97 0.79 2inuB1 VAL 115 HG23 0.23 0.02 -0.18 -0.04 0.95 0.98 2inuB1 ASP 116 H 0.01 0.18 0.10 -0.55 8.40 8.14 2inuB1 ASP 116 HA 0.03 0.19 0.84 -0.75 4.63 4.93 2inuB1 ASP 116 HB2 0.01 -0.03 0.24 -0.04 2.71 2.89 2inuB1 ASP 116 HB3 0.02 0.13 -0.03 -0.04 2.70 2.78 2inuB1 VAL 117 H -0.03 0.13 -0.01 -0.55 8.24 7.78 2inuB1 VAL 117 HA -0.04 0.23 0.95 -0.75 4.13 4.52 2inuB1 VAL 117 HB -0.03 0.04 -0.04 -0.04 2.12 2.05 2inuB1 VAL 117 HG13 -0.06 -0.05 -0.02 -0.04 0.97 0.81 2inuB1 VAL 117 HG23 -0.02 0.08 -0.12 -0.04 0.95 0.85 2inuB1 SER 118 H -0.12 0.18 0.08 -0.55 8.46 8.05 2inuB1 SER 118 HA -0.27 -0.01 0.55 -0.75 4.49 4.00 2inuB1 SER 118 HB2 -0.47 0.07 0.09 -0.04 3.95 3.60 2inuB1 SER 118 HB3 -1.45 0.12 0.09 -0.04 3.93 2.64 2inuB1 TYR 119 H -0.35 0.49 0.21 -0.55 8.29 8.09 2inuB1 TYR 119 HA -0.10 0.18 0.19 -0.75 4.56 4.08 2inuB1 TYR 119 HB2 -0.04 0.23 0.14 -0.04 3.06 3.35 2inuB1 TYR 119 HB3 -0.04 -0.04 0.18 -0.04 2.98 3.03 2inuB1 TYR 119 HD2 -0.01 0.12 -0.17 -0.04 7.15 7.04 2inuB1 TYR 119 HE2 0.01 -0.01 -0.09 -0.04 6.85 6.72 2inuB1 LEU 120 H -0.18 0.05 -0.15 -0.55 8.37 7.54 2inuB1 LEU 120 HA -0.10 0.14 0.82 -0.75 4.35 4.47 2inuB1 LEU 120 HB2 -0.13 0.11 -0.03 -0.04 1.64 1.54 2inuB1 LEU 120 HB3 -0.25 -0.09 0.07 -0.04 1.64 1.33 2inuB1 LEU 120 HG -0.23 0.02 -0.22 -0.04 1.64 1.17 2inuB1 LEU 120 HD13 -0.13 0.05 -0.05 -0.04 0.93 0.76 2inuB1 LEU 120 HD23 -0.14 -0.04 -0.07 -0.04 0.89 0.60 2inuB1 THR 121 H -0.13 0.62 0.43 -0.55 8.28 8.66 2inuB1 THR 121 HA -0.25 0.36 1.21 -0.75 4.39 4.96 2inuB1 THR 121 HB -0.09 -0.00 0.25 -0.04 4.32 4.44 2inuB1 THR 121 HG23 -0.10 -0.03 -0.21 -0.04 1.22 0.83 2inuB1 ILE 122 H -0.30 0.67 0.37 -0.55 8.25 8.44 2inuB1 ILE 122 HA -0.19 0.25 1.09 -0.75 4.18 4.58 2inuB1 ILE 122 HB -0.22 -0.03 0.23 -0.04 1.89 1.83 2inuB1 ILE 122 HG12 -0.21 0.00 -0.05 -0.04 1.49 1.18 2inuB1 ILE 122 HG13 -0.34 -0.06 -0.35 -0.04 1.21 0.42 2inuB1 ILE 122 HG23 -0.47 -0.00 -0.08 -0.04 0.93 0.34 2inuB1 ILE 122 HD13 -0.20 -0.01 -0.08 -0.04 0.88 0.55 2inuB1 ALA 123 H -0.14 0.55 0.33 -0.55 8.40 8.60 2inuB1 ALA 123 HA 0.10 0.45 1.11 -0.75 4.34 5.24 2inuB1 ALA 123 HB3 -0.10 -0.01 -0.03 -0.04 1.41 1.23 2inuB1 GLY 124 H 0.07 0.44 0.19 -0.55 8.43 8.59 2inuB1 GLY 124 HA2 -0.03 0.09 0.98 -0.51 4.01 4.54 2inuB1 GLY 124 HA3 0.15 0.04 0.53 -0.51 4.01 4.22 2inuB1 PHE 125 H 0.33 0.08 0.32 -0.55 8.34 8.51 2inuB1 PHE 125 HA 0.06 0.23 1.06 -0.75 4.62 5.22 2inuB1 PHE 125 HB2 0.06 -0.05 0.11 -0.04 3.15 3.23 2inuB1 PHE 125 HB3 0.05 -0.03 0.23 -0.04 3.06 3.27 2inuB1 PHE 125 HD2 0.05 0.05 0.01 -0.04 7.28 7.35 2inuB1 PHE 125 HE2 0.03 -0.04 -0.11 -0.04 7.38 7.22 2inuB1 PHE 125 HZ 0.02 -0.02 -0.06 -0.04 7.32 7.22 2inuB1 GLY 126 H 0.19 0.63 0.29 -0.55 8.43 8.99 2inuB1 GLY 126 HA2 0.20 0.07 0.46 -0.51 4.01 4.23 2inuB1 GLY 126 HA3 0.14 -0.05 0.44 -0.51 4.01 4.03 2inuB1 HIS 127 H 0.45 0.09 0.16 -0.55 8.41 8.56 2inuB1 HIS 127 HA 0.01 0.38 0.66 -0.75 4.63 4.93 2inuB1 HIS 127 HB2 0.05 0.04 -0.12 -0.04 3.26 3.20 2inuB1 HIS 127 HB3 0.03 0.23 0.01 -0.04 3.20 3.42 2inuB1 HIS 127 HD2 0.13 0.03 -0.10 -0.04 6.97 6.98 2inuB1 HIS 127 HE1 0.05 0.01 0.03 -0.04 7.75 7.81 2inuB1 GLY 128 H -0.33 -0.06 -0.14 -0.55 8.43 7.35 2inuB1 GLY 128 HA2 -0.24 -0.03 0.14 -0.51 4.01 3.37 2inuB1 GLY 128 HA3 -0.11 0.22 -0.06 -0.51 4.01 3.55 2inuB1 PHE 129 H -0.23 -0.02 -0.31 -0.55 8.34 7.22 2inuB1 PHE 129 HA 0.03 0.15 0.35 -0.75 4.62 4.40 2inuB1 PHE 129 HB2 0.16 0.08 -0.02 -0.04 3.15 3.32 2inuB1 PHE 129 HB3 0.09 -0.06 -0.04 -0.04 3.06 3.00 2inuB1 PHE 129 HD2 0.07 0.03 -0.21 -0.04 7.28 7.12 2inuB1 PHE 129 HE2 0.05 0.08 -0.07 -0.04 7.38 7.39 2inuB1 PHE 129 HZ 0.06 -0.08 -0.15 -0.04 7.32 7.11 2inuB1 PHE 130 H -1.27 0.31 0.10 -0.55 8.34 6.92 2inuB1 PHE 130 HA -0.28 0.04 0.47 -0.75 4.62 4.09 2inuB1 PHE 130 HB2 -0.24 0.13 -0.27 -0.04 3.15 2.73 2inuB1 PHE 130 HB3 -0.35 -0.01 -0.15 -0.04 3.06 2.51 2inuB1 PHE 130 HD2 -0.19 -0.01 -0.29 -0.04 7.28 6.75 2inuB1 PHE 130 HE2 -0.03 0.06 -0.30 -0.04 7.38 7.07 2inuB1 PHE 130 HZ 0.30 0.10 -0.26 -0.04 7.32 7.41 2inuB1 SER 131 H -0.58 0.18 0.00 -0.55 8.46 7.52 2inuB1 SER 131 HA -0.27 0.11 0.51 -0.75 4.49 4.09 2inuB1 SER 131 HB2 0.03 0.10 0.07 -0.04 3.95 4.11 2inuB1 SER 131 HB3 -0.26 0.04 0.17 -0.04 3.93 3.83 2inuB1 ARG 132 H -0.38 0.35 0.28 -0.55 8.46 8.16 2inuB1 ARG 132 HA -0.18 0.11 0.38 -0.75 4.34 3.91 2inuB1 ARG 132 HB2 -1.42 -0.02 0.12 -0.04 1.90 0.54 2inuB1 ARG 132 HB3 -1.15 0.06 0.02 -0.04 1.80 0.70 2inuB1 ARG 132 HG2 -0.11 0.06 0.04 -0.04 1.67 1.62 2inuB1 ARG 132 HG3 -0.16 0.03 0.01 -0.04 1.67 1.51 2inuB1 ARG 132 HD2 -0.43 -0.07 -0.08 -0.04 3.22 2.60 2inuB1 ARG 132 HD3 -0.49 0.18 -0.05 -0.04 3.22 2.82 2inuB1 SER 133 H -0.02 0.05 -0.20 -0.55 8.46 7.74 2inuB1 SER 133 HA 0.37 0.14 0.34 -0.75 4.49 4.58 2inuB1 SER 133 HB2 0.37 0.03 0.07 -0.04 3.95 4.38 2inuB1 SER 133 HB3 0.18 -0.07 0.01 -0.04 3.93 4.00 2inuB1 ILE 134 H 0.02 0.07 -0.27 -0.55 8.25 7.53 2inuB1 ILE 134 HA 0.24 0.09 0.35 -0.75 4.18 4.11 2inuB1 ILE 134 HB 0.03 0.06 0.05 -0.04 1.89 1.99 2inuB1 ILE 134 HG12 -0.08 0.04 -0.04 -0.04 1.49 1.37 2inuB1 ILE 134 HG13 -0.04 -0.09 -0.03 -0.04 1.21 1.01 2inuB1 ILE 134 HG23 0.27 0.01 -0.14 -0.04 0.93 1.02 2inuB1 ILE 134 HD13 -0.07 0.00 -0.02 -0.04 0.88 0.75 2inuB1 LEU 135 H -0.01 0.29 -0.26 -0.55 8.37 7.84 2inuB1 LEU 135 HA -0.43 0.00 0.32 -0.75 4.35 3.49 2inuB1 LEU 135 HB2 0.18 -0.03 0.04 -0.04 1.64 1.79 2inuB1 LEU 135 HB3 -0.01 0.08 0.15 -0.04 1.64 1.82 2inuB1 LEU 135 HG -0.16 0.03 -0.29 -0.04 1.64 1.19 2inuB1 LEU 135 HD13 -0.48 -0.02 0.02 -0.04 0.93 0.42 2inuB1 LEU 135 HD23 0.12 -0.01 0.03 -0.04 0.89 0.99 2inuB1 ASP 136 H 0.00 0.64 -0.09 -0.55 8.40 8.40 2inuB1 ASP 136 HA -0.03 0.01 0.42 -0.75 4.63 4.28 2inuB1 ASP 136 HB2 0.16 0.10 0.15 -0.04 2.71 3.07 2inuB1 ASP 136 HB3 0.11 -0.08 -0.00 -0.04 2.70 2.69 2inuB1 ASN 137 H 0.07 0.28 -0.60 -0.55 8.53 7.73 2inuB1 ASN 137 HA -0.02 0.13 0.89 -0.75 4.76 5.00 2inuB1 ASN 137 HB2 0.23 0.06 0.06 -0.04 2.88 3.19 2inuB1 ASN 137 HB3 -0.07 -0.10 0.17 -0.04 2.79 2.75 2inuB1 ASN 137 HD21 0.18 -0.08 -0.10 -0.04 7.03 6.98 2inuB1 ASN 137 HD22 0.32 0.38 -0.01 -0.04 7.74 8.40 2inuB1 SER 138 H -0.09 0.49 -0.18 -0.55 8.46 8.12 2inuB1 SER 138 HA -0.00 0.10 0.87 -0.75 4.49 4.70 2inuB1 SER 138 HB2 -0.24 0.07 0.02 -0.04 3.95 3.76 2inuB1 SER 138 HB3 0.05 -0.15 0.05 -0.04 3.93 3.84 2inuB1 ASN 139 H -0.05 0.13 0.10 -0.55 8.53 8.16 2inuB1 ASN 139 HA -0.17 0.21 0.85 -0.75 4.76 4.90 2inuB1 ASN 139 HB2 -0.04 0.02 0.09 -0.04 2.88 2.91 2inuB1 ASN 139 HB3 -0.01 -0.00 0.23 -0.04 2.79 2.97 2inuB1 ASN 139 HD21 -0.02 -0.03 0.02 -0.04 7.03 6.96 2inuB1 ASN 139 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 2inuB1 PRO 140 HA -1.52 0.08 0.38 -0.51 4.44 2.87 2inuB1 PRO 140 HB2 -0.23 -0.03 0.03 -0.04 2.28 2.01 2inuB1 PRO 140 HB3 -0.31 0.01 0.10 -0.04 2.02 1.77 2inuB1 PRO 140 HG2 -0.28 0.04 0.06 -0.04 2.03 1.80 2inuB1 PRO 140 HG3 -0.67 0.06 0.01 -0.04 2.03 1.38 2inuB1 PRO 140 HD2 -0.25 0.04 0.28 -0.04 3.68 3.71 2inuB1 PRO 140 HD3 -0.42 0.60 -0.32 -0.04 3.65 3.48 2inuB1 THR 141 H -0.11 0.05 -0.51 -0.55 8.28 7.17 2inuB1 THR 141 HA 0.01 -0.03 0.32 -0.75 4.39 3.94 2inuB1 THR 141 HB 0.04 0.04 0.07 -0.04 4.32 4.43 2inuB1 THR 141 HG23 0.03 -0.00 -0.11 -0.04 1.22 1.10 2inuB1 GLY 142 H 0.08 0.10 0.20 -0.55 8.43 8.27 2inuB1 GLY 142 HA2 0.09 -0.02 0.32 -0.51 4.01 3.89 2inuB1 GLY 142 HA3 0.12 0.05 0.47 -0.51 4.01 4.14 2inuB1 TRP 143 H 0.35 0.55 -0.19 -0.55 7.97 8.13 2inuB1 TRP 143 HA 0.02 -0.00 0.51 -0.75 4.62 4.39 2inuB1 TRP 143 HB2 0.02 0.21 0.17 -0.04 3.23 3.60 2inuB1 TRP 143 HB3 0.04 0.03 -0.02 -0.04 3.23 3.24 2inuB1 TRP 143 HD1 0.02 0.12 -0.31 -0.04 7.22 7.00 2inuB1 TRP 143 HE1 0.02 -0.01 -0.06 -0.04 10.20 10.11 2inuB1 TRP 143 HE3 0.16 0.29 0.09 -0.04 7.59 8.08 2inuB1 TRP 143 HZ2 0.01 -0.02 -0.11 -0.04 7.44 7.27 2inuB1 TRP 143 HZ3 -0.01 -0.04 -0.08 -0.04 7.13 6.97 2inuB1 TRP 143 HH2 -0.06 -0.07 -0.26 -0.04 7.19 6.76 2inuB1 GLN 144 H -0.01 0.13 0.18 -0.55 8.47 8.22 2inuB1 GLN 144 HA 0.04 0.12 0.52 -0.75 4.36 4.29 2inuB1 GLN 144 HB2 -0.04 -0.02 0.08 -0.04 2.15 2.12 2inuB1 GLN 144 HB3 -0.02 -0.02 0.12 -0.04 2.02 2.06 2inuB1 GLN 144 HG2 0.00 0.00 0.01 -0.04 2.40 2.37 2inuB1 GLN 144 HG3 -0.01 0.10 0.08 -0.04 2.39 2.52 2inuB1 GLN 144 HE21 -0.06 -0.03 0.02 -0.04 6.97 6.86 2inuB1 GLN 144 HE22 -0.08 0.04 0.06 -0.04 7.69 7.67 2inuB1 ASN 145 H 0.14 0.18 -0.22 -0.55 8.53 8.09 2inuB1 ASN 145 HA -0.05 0.13 0.68 -0.75 4.76 4.76 2inuB1 ASN 145 HB2 0.08 -0.04 -0.03 -0.04 2.88 2.85 2inuB1 ASN 145 HB3 -0.22 0.06 -0.03 -0.04 2.79 2.55 2inuB1 ASN 145 HD21 -0.04 0.02 -0.14 -0.04 7.03 6.82 2inuB1 ASN 145 HD22 -0.04 -0.09 -0.20 -0.04 7.74 7.38 2inuB1 LEU 146 H -0.15 0.14 0.11 -0.55 8.37 7.92 2inuB1 LEU 146 HA 0.26 0.19 0.81 -0.75 4.35 4.86 2inuB1 LEU 146 HB2 -0.04 0.00 -0.02 -0.04 1.64 1.54 2inuB1 LEU 146 HB3 -0.00 0.02 0.12 -0.04 1.64 1.75 2inuB1 LEU 146 HG 0.10 -0.02 -0.38 -0.04 1.64 1.29 2inuB1 LEU 146 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.83 2inuB1 LEU 146 HD23 0.06 0.03 -0.01 -0.04 0.89 0.92 2inuB1 GLN 147 H -0.66 0.06 0.05 -0.55 8.47 7.38 2inuB1 GLN 147 HA -0.63 0.17 0.64 -0.75 4.36 3.79 2inuB1 GLN 147 HB2 -0.24 -0.11 -0.07 -0.04 2.15 1.69 2inuB1 GLN 147 HB3 -0.25 0.17 -0.00 -0.04 2.02 1.89 2inuB1 GLN 147 HG2 -0.10 0.08 0.07 -0.04 2.40 2.41 2inuB1 GLN 147 HG3 -0.12 -0.06 -0.42 -0.04 2.39 1.76 2inuB1 GLN 147 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.85 2inuB1 GLN 147 HE22 -0.04 -0.03 -0.08 -0.04 7.69 7.49 2inuB1 PRO 148 HA -0.31 0.06 0.32 -0.51 4.44 4.00 2inuB1 PRO 148 HB2 -0.73 -0.02 -0.02 -0.04 2.28 1.46 2inuB1 PRO 148 HB3 -0.23 0.20 0.05 -0.04 2.02 2.00 2inuB1 PRO 148 HG2 -0.08 -0.00 0.05 -0.04 2.03 1.96 2inuB1 PRO 148 HG3 -0.11 0.04 0.06 -0.04 2.03 1.98 2inuB1 PRO 148 HD2 -0.20 0.12 0.19 -0.04 3.68 3.75 2inuB1 PRO 148 HD3 -0.19 0.11 0.02 -0.04 3.65 3.56 2inuB1 GLY 149 H -0.23 0.35 0.11 -0.55 8.43 8.12 2inuB1 GLY 149 HA2 -0.21 0.26 0.86 -0.51 4.01 4.40 2inuB1 GLY 149 HA3 -0.15 -0.08 0.32 -0.51 4.01 3.59 2inuB1 ALA 150 H -0.03 0.09 0.12 -0.55 8.40 8.04 2inuB1 ALA 150 HA 0.05 0.01 0.31 -0.75 4.34 3.96 2inuB1 ALA 150 HB3 0.06 0.08 -0.06 -0.04 1.41 1.45 2inuB1 SER 151 H 0.19 0.21 0.18 -0.55 8.46 8.49 2inuB1 SER 151 HA 0.31 0.16 0.69 -0.75 4.49 4.90 2inuB1 SER 151 HB2 0.28 -0.04 0.47 -0.04 3.95 4.62 2inuB1 SER 151 HB3 0.21 0.10 0.16 -0.04 3.93 4.36 2inuB1 HIS 152 H 0.26 0.57 0.01 -0.55 8.41 8.70 2inuB1 HIS 152 HA 0.12 0.07 0.53 -0.75 4.63 4.59 2inuB1 HIS 152 HB2 0.00 0.02 -0.34 -0.04 3.26 2.90 2inuB1 HIS 152 HB3 -0.02 0.21 0.17 -0.04 3.20 3.51 2inuB1 HIS 152 HD2 0.03 0.03 -0.23 -0.04 6.97 6.76 2inuB1 HIS 152 HE1 -0.08 -0.07 -0.06 -0.04 7.75 7.49 2inuB1 ILE 153 H 0.22 0.78 0.36 -0.55 8.25 9.06 2inuB1 ILE 153 HA 0.07 0.19 1.02 -0.75 4.18 4.70 2inuB1 ILE 153 HB 0.26 0.14 0.26 -0.04 1.89 2.52 2inuB1 ILE 153 HG12 0.10 -0.06 -0.14 -0.04 1.49 1.35 2inuB1 ILE 153 HG13 0.20 0.05 -0.23 -0.04 1.21 1.18 2inuB1 ILE 153 HG23 0.09 -0.04 -0.27 -0.04 0.93 0.66 2inuB1 ILE 153 HD13 0.12 -0.02 -0.11 -0.04 0.88 0.83 2inuB1 ARG 154 H -0.14 0.95 0.41 -0.55 8.46 9.12 2inuB1 ARG 154 HA -0.08 0.19 0.89 -0.75 4.34 4.59 2inuB1 ARG 154 HB2 -0.14 -0.08 0.20 -0.04 1.90 1.84 2inuB1 ARG 154 HB3 -0.10 0.04 0.01 -0.04 1.80 1.71 2inuB1 ARG 154 HG2 -0.19 -0.00 -0.04 -0.04 1.67 1.39 2inuB1 ARG 154 HG3 -0.81 -0.02 -0.18 -0.04 1.67 0.62 2inuB1 ARG 154 HD2 -0.15 -0.02 -0.08 -0.04 3.22 2.93 2inuB1 ARG 154 HD3 -0.19 -0.01 -0.19 -0.04 3.22 2.79 2inuB1 VAL 155 H 0.01 0.65 0.31 -0.55 8.24 8.66 2inuB1 VAL 155 HA -0.04 0.02 0.65 -0.75 4.13 4.01 2inuB1 VAL 155 HB 0.05 0.02 0.13 -0.04 2.12 2.28 2inuB1 VAL 155 HG13 0.03 -0.03 -0.03 -0.04 0.97 0.90 2inuB1 VAL 155 HG23 0.09 0.01 -0.02 -0.04 0.95 0.98 2inuB1 LEU 156 H -0.13 0.70 0.31 -0.55 8.37 8.70 2inuB1 LEU 156 HA -0.06 0.19 0.84 -0.75 4.35 4.56 2inuB1 LEU 156 HB2 -0.60 -0.03 0.06 -0.04 1.64 1.04 2inuB1 LEU 156 HB3 -0.20 -0.05 0.13 -0.04 1.64 1.49 2inuB1 LEU 156 HG -0.19 0.06 -0.35 -0.04 1.64 1.12 2inuB1 LEU 156 HD13 -0.27 -0.03 -0.05 -0.04 0.93 0.54 2inuB1 LEU 156 HD23 -0.06 0.07 -0.20 -0.04 0.89 0.66 2inuB1 THR 157 H -0.01 0.09 -0.20 -0.55 8.28 7.61 2inuB1 THR 157 HA 0.01 0.16 0.61 -0.75 4.39 4.41 2inuB1 THR 157 HB 0.01 0.25 -0.01 -0.04 4.32 4.53 2inuB1 THR 157 HG23 -0.03 -0.04 -0.23 -0.04 1.22 0.88 2inuB1 SER 158 H 0.03 0.14 0.17 -0.55 8.46 8.25 2inuB1 SER 158 HA 0.04 0.18 0.58 -0.75 4.49 4.53 2inuB1 SER 158 HB2 0.03 -0.06 0.09 -0.04 3.95 3.97 2inuB1 SER 158 HB3 0.04 0.06 0.10 -0.04 3.93 4.10 2inuB1 PRO 159 HA 0.04 0.15 0.39 -0.51 4.44 4.50 2inuB1 PRO 159 HB2 0.02 -0.06 0.08 -0.04 2.28 2.29 2inuB1 PRO 159 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 2inuB1 PRO 159 HG2 0.03 0.01 0.08 -0.04 2.03 2.11 2inuB1 PRO 159 HG3 0.04 0.10 0.08 -0.04 2.03 2.21 2inuB1 PRO 159 HD2 0.03 0.04 0.21 -0.04 3.68 3.91 2inuB1 PRO 159 HD3 0.04 0.26 0.20 -0.04 3.65 4.11 2inuB1 SER 160 H 0.02 0.06 -0.28 -0.55 8.46 7.71 2inuB1 SER 160 HA 0.01 0.07 0.35 -0.75 4.49 4.17 2inuB1 SER 160 HB2 0.01 0.01 0.07 -0.04 3.95 4.00 2inuB1 SER 160 HB3 0.01 -0.03 0.06 -0.04 3.93 3.93 2inuB1 ALA 161 H 0.02 0.56 -0.67 -0.55 8.40 7.76 2inuB1 ALA 161 HA 0.01 0.06 0.52 -0.75 4.34 4.18 2inuB1 ALA 161 HB3 0.00 -0.01 0.02 -0.04 1.41 1.38 2inuB1 PRO 162 HA 0.03 0.12 0.35 -0.51 4.44 4.43 2inuB1 PRO 162 HB2 0.02 -0.15 0.05 -0.04 2.28 2.16 2inuB1 PRO 162 HB3 0.04 0.15 0.07 -0.04 2.02 2.24 2inuB1 PRO 162 HG2 0.02 -0.07 0.06 -0.04 2.03 1.99 2inuB1 PRO 162 HG3 0.03 0.12 0.15 -0.04 2.03 2.28 2inuB1 PRO 162 HD2 0.01 0.00 0.01 -0.04 3.68 3.67 2inuB1 PRO 162 HD3 0.02 0.35 -0.12 -0.04 3.65 3.86 2inuB1 GLN 163 H 0.02 0.05 -0.20 -0.55 8.47 7.79 2inuB1 GLN 163 HA 0.05 0.20 0.44 -0.75 4.36 4.30 2inuB1 GLN 163 HB2 0.03 -0.02 -0.25 -0.04 2.15 1.87 2inuB1 GLN 163 HB3 0.06 0.10 -0.28 -0.04 2.02 1.86 2inuB1 GLN 163 HG2 0.02 -0.01 -0.13 -0.04 2.40 2.24 2inuB1 GLN 163 HG3 0.02 -0.05 -0.12 -0.04 2.39 2.20 2inuB1 GLN 163 HE21 0.00 0.01 -0.07 -0.04 6.97 6.87 2inuB1 GLN 163 HE22 -0.00 -0.02 -0.10 -0.04 7.69 7.53 2inuB1 ALA 164 H 0.06 0.61 0.36 -0.55 8.40 8.88 2inuB1 ALA 164 HA -0.15 -0.01 0.43 -0.75 4.34 3.86 2inuB1 ALA 164 HB3 -0.00 0.06 0.22 -0.04 1.41 1.65 2inuB1 PHE 165 H 0.16 0.42 0.09 -0.55 8.34 8.46 2inuB1 PHE 165 HA 0.08 0.24 1.00 -0.75 4.62 5.19 2inuB1 PHE 165 HB2 -0.04 -0.02 0.23 -0.04 3.15 3.28 2inuB1 PHE 165 HB3 0.19 -0.03 -0.02 -0.04 3.06 3.16 2inuB1 PHE 165 HD2 0.15 0.07 -0.04 -0.04 7.28 7.42 2inuB1 PHE 165 HE2 0.14 -0.01 -0.09 -0.04 7.38 7.38 2inuB1 PHE 165 HZ -0.06 -0.03 -0.11 -0.04 7.32 7.08 2inuB1 LEU 166 H 0.14 0.93 0.26 -0.55 8.37 9.16 2inuB1 LEU 166 HA 0.11 0.26 1.05 -0.75 4.35 5.02 2inuB1 LEU 166 HB2 0.05 -0.02 -0.14 -0.04 1.64 1.49 2inuB1 LEU 166 HB3 0.06 0.01 0.07 -0.04 1.64 1.74 2inuB1 LEU 166 HG 0.06 -0.03 -0.29 -0.04 1.64 1.34 2inuB1 LEU 166 HD13 0.05 0.04 -0.05 -0.04 0.93 0.92 2inuB1 LEU 166 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.77 2inuB1 VAL 167 H 0.17 0.70 0.35 -0.55 8.24 8.90 2inuB1 VAL 167 HA 0.16 0.23 0.94 -0.75 4.13 4.71 2inuB1 VAL 167 HB 0.28 -0.10 0.24 -0.04 2.12 2.50 2inuB1 VAL 167 HG13 0.31 0.01 -0.09 -0.04 0.97 1.16 2inuB1 VAL 167 HG23 0.40 0.00 -0.10 -0.04 0.95 1.21 2inuB1 LYS 168 H 0.09 0.65 0.29 -0.55 8.42 8.89 2inuB1 LYS 168 HA 0.06 -0.00 0.50 -0.75 4.32 4.12 2inuB1 LYS 168 HB2 0.03 -0.00 -0.06 -0.04 1.87 1.80 2inuB1 LYS 168 HB3 0.05 0.03 -0.21 -0.04 1.79 1.62 2inuB1 LYS 168 HG2 0.05 0.02 -0.28 -0.04 1.46 1.21 2inuB1 LYS 168 HG3 0.03 0.01 -0.25 -0.04 1.46 1.21 2inuB1 LYS 168 HD2 0.02 -0.00 -0.15 -0.04 1.69 1.52 2inuB1 LYS 168 HD3 0.03 -0.02 -0.18 -0.04 1.68 1.47 2inuB1 LYS 168 HE2 0.03 0.02 -0.12 -0.04 2.99 2.88 2inuB1 LYS 168 HE3 0.02 -0.01 -0.12 -0.04 2.99 2.84 2inuB1 ARG 169 H 0.03 0.26 0.16 -0.55 8.46 8.36 2inuB1 ARG 169 HA 0.02 0.06 0.60 -0.75 4.34 4.26 2inuB1 ARG 169 HB2 0.02 0.01 -0.16 -0.04 1.90 1.73 2inuB1 ARG 169 HB3 0.02 -0.00 -0.04 -0.04 1.80 1.73 2inuB1 ARG 169 HG2 0.01 0.42 0.02 -0.04 1.67 2.08 2inuB1 ARG 169 HG3 0.01 -0.10 0.17 -0.04 1.67 1.70 2inuB1 ARG 169 HD2 0.00 -0.04 0.02 -0.04 3.22 3.16 2inuB1 ARG 169 HD3 -0.00 0.11 0.00 -0.04 3.22 3.29 2inuB1 ALA 170 H 0.01 0.11 0.14 -0.55 8.40 8.11 2inuB1 ALA 170 HA 0.00 0.14 0.77 -0.75 4.34 4.49 2inuB1 ALA 170 HB3 0.01 -0.03 0.08 -0.04 1.41 1.43 2inuB1 GLY 171 H 0.00 0.02 0.13 -0.55 8.43 8.03 2inuB1 GLY 171 HA2 0.00 -0.06 0.34 -0.51 4.01 3.78 2inuB1 GLY 171 HA3 0.00 0.14 0.46 -0.51 4.01 4.11 2inuB1 ASP 172 H 0.00 0.07 0.17 -0.55 8.40 8.09 2inuB1 ASP 172 HA -0.00 0.21 0.77 -0.75 4.63 4.85 2inuB1 ASP 172 HB2 0.00 -0.05 0.11 -0.04 2.71 2.73 2inuB1 ASP 172 HB3 0.00 0.01 0.05 -0.04 2.70 2.72 2inuB1 PRO 173 HA 0.00 -0.08 0.31 -0.51 4.44 4.16 2inuB1 PRO 173 HB2 -0.00 0.06 0.08 -0.04 2.28 2.37 2inuB1 PRO 173 HB3 0.01 0.03 0.05 -0.04 2.02 2.08 2inuB1 PRO 173 HG2 0.01 0.07 0.06 -0.04 2.03 2.13 2inuB1 PRO 173 HG3 0.01 -0.03 -0.02 -0.04 2.03 1.95 2inuB1 PRO 173 HD2 0.01 1.14 -1.03 -0.04 3.68 3.75 2inuB1 PRO 173 HD3 0.01 0.03 -0.81 -0.04 3.65 2.84 2inuB1 ARG 174 H -0.01 0.02 0.08 -0.55 8.46 8.01 2inuB1 ARG 174 HA -0.01 0.15 0.54 -0.75 4.34 4.26 2inuB1 ARG 174 HB2 -0.02 -0.08 -0.11 -0.04 1.90 1.65 2inuB1 ARG 174 HB3 -0.04 0.31 -0.12 -0.04 1.80 1.91 2inuB1 ARG 174 HG2 -0.03 0.02 -0.01 -0.04 1.67 1.61 2inuB1 ARG 174 HG3 -0.02 -0.11 0.01 -0.04 1.67 1.52 2inuB1 ARG 174 HD2 -0.06 0.06 -0.29 -0.04 3.22 2.88 2inuB1 ARG 174 HD3 -0.04 -0.04 -0.06 -0.04 3.22 3.03 2inuB1 LEU 175 H 0.01 0.24 0.16 -0.55 8.37 8.24 2inuB1 LEU 175 HA -0.01 0.05 0.36 -0.75 4.35 4.00 2inuB1 LEU 175 HB2 0.15 0.05 0.06 -0.04 1.64 1.86 2inuB1 LEU 175 HB3 0.32 -0.04 -0.11 -0.04 1.64 1.77 2inuB1 LEU 175 HG 0.03 0.09 -0.08 -0.04 1.64 1.64 2inuB1 LEU 175 HD13 0.10 0.00 -0.22 -0.04 0.93 0.76 2inuB1 LEU 175 HD23 -0.02 0.03 -0.32 -0.04 0.89 0.54 2inuB1 SER 176 H -0.13 0.17 0.25 -0.55 8.46 8.21 2inuB1 SER 176 HA 0.34 0.28 0.95 -0.75 4.49 5.30 2inuB1 SER 176 HB2 0.11 0.01 0.06 -0.04 3.95 4.09 2inuB1 SER 176 HB3 0.05 0.03 -0.16 -0.04 3.93 3.82 2inuB1 GLY 177 H 0.20 0.52 0.21 -0.55 8.43 8.81 2inuB1 GLY 177 HA2 0.11 0.24 0.37 -0.51 4.01 4.21 2inuB1 GLY 177 HA3 0.22 0.02 0.42 -0.51 4.01 4.17 2inuB1 ILE 178 H -0.63 0.01 -0.35 -0.55 8.25 6.72 2inuB1 ILE 178 HA -0.35 0.15 0.63 -0.75 4.18 3.86 2inuB1 ILE 178 HB -1.84 -0.09 0.04 -0.04 1.89 -0.04 2inuB1 ILE 178 HG12 -0.34 -0.05 0.10 -0.04 1.49 1.16 2inuB1 ILE 178 HG13 -0.46 -0.07 -0.07 -0.04 1.21 0.57 2inuB1 ILE 178 HG23 -0.56 0.04 -0.11 -0.04 0.93 0.26 2inuB1 ILE 178 HD13 -0.11 -0.00 -0.12 -0.04 0.88 0.61 2inuB1 VAL 179 H -0.32 0.68 0.40 -0.55 8.24 8.45 2inuB1 VAL 179 HA -0.08 0.33 1.15 -0.75 4.13 4.77 2inuB1 VAL 179 HB -0.12 -0.06 0.15 -0.04 2.12 2.05 2inuB1 VAL 179 HG13 -0.11 -0.02 -0.16 -0.04 0.97 0.63 2inuB1 VAL 179 HG23 0.01 0.06 -0.14 -0.04 0.95 0.84 2inuB1 PHE 180 H 0.07 0.60 0.41 -0.55 8.34 8.86 2inuB1 PHE 180 HA 0.00 0.20 1.03 -0.75 4.62 5.10 2inuB1 PHE 180 HB2 -0.03 -0.03 0.24 -0.04 3.15 3.29 2inuB1 PHE 180 HB3 -0.11 0.03 0.02 -0.04 3.06 2.96 2inuB1 PHE 180 HD2 -0.02 0.04 -0.05 -0.04 7.28 7.21 2inuB1 PHE 180 HE2 -0.39 -0.02 -0.10 -0.04 7.38 6.83 2inuB1 PHE 180 HZ 0.01 -0.05 -0.11 -0.04 7.32 7.12 2inuB1 ARG 181 H 0.17 0.73 0.40 -0.55 8.46 9.21 2inuB1 ARG 181 HA -0.05 0.25 0.94 -0.75 4.34 4.73 2inuB1 ARG 181 HB2 -0.07 0.05 0.14 -0.04 1.90 1.97 2inuB1 ARG 181 HB3 -0.12 -0.07 -0.30 -0.04 1.80 1.28 2inuB1 ARG 181 HG2 -0.04 0.01 -0.07 -0.04 1.67 1.53 2inuB1 ARG 181 HG3 -0.04 -0.01 -0.21 -0.04 1.67 1.37 2inuB1 ARG 181 HD2 -0.11 -0.01 -0.14 -0.04 3.22 2.93 2inuB1 ARG 181 HD3 -0.07 -0.02 -0.10 -0.04 3.22 2.99 2inuB1 ASP 182 H -0.03 0.40 0.40 -0.55 8.40 8.61 2inuB1 ASP 182 HA 0.03 0.38 0.34 -0.75 4.63 4.62 2inuB1 ASP 182 HB2 -0.00 0.11 -0.07 -0.04 2.71 2.71 2inuB1 ASP 182 HB3 0.05 -0.11 -0.03 -0.04 2.70 2.57 2inuB1 PHE 183 H -0.15 0.19 -0.28 -0.55 8.34 7.55 2inuB1 PHE 183 HA 0.05 0.16 0.86 -0.75 4.62 4.94 2inuB1 PHE 183 HB2 0.05 0.13 0.25 -0.04 3.15 3.55 2inuB1 PHE 183 HB3 0.01 -0.09 -0.11 -0.04 3.06 2.82 2inuB1 PHE 183 HD2 -0.01 0.18 -0.19 -0.04 7.28 7.22 2inuB1 PHE 183 HE2 0.07 -0.00 -0.10 -0.04 7.38 7.31 2inuB1 PHE 183 HZ -0.42 -0.05 -0.11 -0.04 7.32 6.71 2inuB1 CYS 184 H 0.35 0.74 0.33 -0.55 8.50 9.37 2inuB1 CYS 184 HA -0.10 0.47 1.24 -0.75 4.58 5.44 2inuB1 CYS 184 HB2 0.08 0.06 -0.31 -0.04 2.97 2.76 2inuB1 CYS 184 HB3 0.20 -0.07 -0.12 -0.04 2.97 2.94 2inuB1 LEU 185 H -0.12 0.89 0.44 -0.55 8.37 9.03 2inuB1 LEU 185 HA 0.16 0.21 1.04 -0.75 4.35 5.00 2inuB1 LEU 185 HB2 -0.13 0.02 0.27 -0.04 1.64 1.76 2inuB1 LEU 185 HB3 0.18 -0.07 0.08 -0.04 1.64 1.79 2inuB1 LEU 185 HG 0.01 0.03 -0.27 -0.04 1.64 1.37 2inuB1 LEU 185 HD13 0.09 -0.04 -0.09 -0.04 0.93 0.85 2inuB1 LEU 185 HD23 0.43 0.01 0.02 -0.04 0.89 1.31 2inuB1 ASP 186 H 0.13 0.73 0.36 -0.55 8.40 9.07 2inuB1 ASP 186 HA 0.15 0.34 1.08 -0.75 4.63 5.44 2inuB1 ASP 186 HB2 0.19 0.03 -0.06 -0.04 2.71 2.82 2inuB1 ASP 186 HB3 0.27 0.07 0.08 -0.04 2.70 3.08 2inuB1 GLY 187 H 0.14 0.71 0.25 -0.55 8.43 8.98 2inuB1 GLY 187 HA2 0.07 0.08 0.61 -0.51 4.01 4.26 2inuB1 GLY 187 HA3 0.07 0.28 0.38 -0.51 4.01 4.23 2inuB1 VAL 188 H 0.06 -0.01 -0.44 -0.55 8.24 7.29 2inuB1 VAL 188 HA 0.01 -0.05 0.35 -0.75 4.13 3.69 2inuB1 VAL 188 HB 0.01 0.26 0.08 -0.04 2.12 2.43 2inuB1 VAL 188 HG13 0.01 -0.03 -0.09 -0.04 0.97 0.82 2inuB1 VAL 188 HG23 -0.00 0.01 -0.18 -0.04 0.95 0.74 2inuB1 GLY 189 H -0.01 0.81 0.09 -0.55 8.43 8.78 2inuB1 GLY 189 HA2 0.20 -0.01 0.47 -0.51 4.01 4.16 2inuB1 GLY 189 HA3 0.05 0.04 0.34 -0.51 4.01 3.92 2inuB1 PHE 190 H -0.02 0.15 0.18 -0.55 8.34 8.10 2inuB1 PHE 190 HA -0.03 0.22 0.84 -0.75 4.62 4.89 2inuB1 PHE 190 HB2 -0.15 0.18 0.05 -0.04 3.15 3.19 2inuB1 PHE 190 HB3 -0.06 -0.13 0.02 -0.04 3.06 2.84 2inuB1 PHE 190 HD2 -0.41 0.19 -0.21 -0.04 7.28 6.81 2inuB1 PHE 190 HE2 -0.59 -0.01 -0.41 -0.04 7.38 6.33 2inuB1 PHE 190 HZ -0.18 0.10 -0.29 -0.04 7.32 6.90 2inuB1 THR 191 H 0.23 0.82 0.38 -0.55 8.28 9.15 2inuB1 THR 191 HA 0.09 0.17 0.75 -0.75 4.39 4.66 2inuB1 THR 191 HB 0.10 -0.01 0.07 -0.04 4.32 4.44 2inuB1 THR 191 HG23 0.05 -0.01 -0.12 -0.04 1.22 1.10 2inuB1 PRO 192 HA 0.04 0.07 0.35 -0.51 4.44 4.40 2inuB1 PRO 192 HB2 0.01 -0.03 0.11 -0.04 2.28 2.33 2inuB1 PRO 192 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 2inuB1 PRO 192 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 2inuB1 PRO 192 HG3 0.02 0.03 0.03 -0.04 2.03 2.06 2inuB1 PRO 192 HD2 0.01 0.07 0.59 -0.04 3.68 4.32 2inuB1 PRO 192 HD3 0.04 0.17 -0.56 -0.04 3.65 3.26 2inuB1 GLY 193 H 0.03 0.14 -0.01 -0.55 8.43 8.04 2inuB1 GLY 193 HA2 0.03 0.13 0.59 -0.51 4.01 4.24 2inuB1 GLY 193 HA3 0.03 0.03 0.26 -0.51 4.01 3.82 2inuB1 LYS 194 H 0.04 0.18 0.19 -0.55 8.42 8.28 2inuB1 LYS 194 HA 0.13 0.24 0.46 -0.75 4.32 4.39 2inuB1 LYS 194 HB2 0.10 0.03 0.18 -0.04 1.87 2.14 2inuB1 LYS 194 HB3 0.05 0.03 0.18 -0.04 1.79 2.02 2inuB1 LYS 194 HG2 0.02 -0.10 0.09 -0.04 1.46 1.42 2inuB1 LYS 194 HG3 0.06 0.02 -0.21 -0.04 1.46 1.29 2inuB1 LYS 194 HD2 0.03 0.09 0.10 -0.04 1.69 1.86 2inuB1 LYS 194 HD3 0.01 -0.06 0.09 -0.04 1.68 1.68 2inuB1 LYS 194 HE2 -0.03 -0.11 0.04 -0.04 2.99 2.85 2inuB1 LYS 194 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.91 2inuB1 ASN 195 H 0.07 0.02 -0.41 -0.55 8.53 7.66 2inuB1 ASN 195 HA 0.17 0.21 0.80 -0.75 4.76 5.18 2inuB1 ASN 195 HB2 -0.01 0.01 0.00 -0.04 2.88 2.84 2inuB1 ASN 195 HB3 0.22 0.04 0.09 -0.04 2.79 3.11 2inuB1 ASN 195 HD21 -0.15 0.04 -0.06 -0.04 7.03 6.82 2inuB1 ASN 195 HD22 -0.21 0.04 -0.02 -0.04 7.74 7.52 2inuB1 SER 196 H 0.07 0.43 -0.43 -0.55 8.46 7.99 2inuB1 SER 196 HA 0.09 0.16 0.42 -0.75 4.49 4.42 2inuB1 SER 196 HB2 0.01 0.03 -0.00 -0.04 3.95 3.94 2inuB1 SER 196 HB3 0.04 -0.15 0.01 -0.04 3.93 3.79 2inuB1 TYR 197 H -0.99 0.12 -0.26 -0.55 8.29 6.61 2inuB1 TYR 197 HA -2.77 0.02 0.07 -0.75 4.56 1.13 2inuB1 TYR 197 HB2 -0.26 0.29 -0.10 -0.04 3.06 2.95 2inuB1 TYR 197 HB3 -0.48 -0.08 0.17 -0.04 2.98 2.55 2inuB1 TYR 197 HD2 -0.15 0.01 -0.51 -0.04 7.15 6.45 2inuB1 TYR 197 HE2 -0.17 -0.03 -0.19 -0.04 6.85 6.42 2inuB1 HIS 198 H -0.19 0.07 -0.33 -0.55 8.41 7.41 2inuB1 HIS 198 HA -0.04 0.11 0.90 -0.75 4.63 4.84 2inuB1 HIS 198 HB2 -0.02 -0.03 -0.05 -0.04 3.26 3.12 2inuB1 HIS 198 HB3 0.01 0.02 -0.02 -0.04 3.20 3.17 2inuB1 HIS 198 HD2 -0.00 -0.06 0.01 -0.04 6.97 6.88 2inuB1 HIS 198 HE1 -0.06 -0.03 -0.02 -0.04 7.75 7.59 2inuB1 ASN 199 H 0.12 -0.27 0.28 -0.55 8.53 8.11 2inuB1 ASN 199 HA 0.16 0.16 0.51 -0.75 4.76 4.84 2inuB1 ASN 199 HB2 0.13 0.12 0.29 -0.04 2.88 3.38 2inuB1 ASN 199 HB3 0.31 0.11 0.08 -0.04 2.79 3.25 2inuB1 ASN 199 HD21 0.11 0.05 0.17 -0.04 7.03 7.32 2inuB1 ASN 199 HD22 -0.03 0.38 0.03 -0.04 7.74 8.08 2inuB1 GLY 200 H 0.11 -0.21 0.24 -0.55 8.43 8.02 2inuB1 GLY 200 HA2 0.12 0.00 0.34 -0.51 4.01 3.96 2inuB1 GLY 200 HA3 0.09 0.13 0.39 -0.51 4.01 4.11 2inuB1 LYS 201 H 0.13 -0.08 -0.25 -0.55 8.42 7.66 2inuB1 LYS 201 HA 0.08 0.32 0.88 -0.75 4.32 4.85 2inuB1 LYS 201 HB2 0.11 -0.16 0.09 -0.04 1.87 1.87 2inuB1 LYS 201 HB3 0.08 0.07 0.04 -0.04 1.79 1.94 2inuB1 LYS 201 HG2 0.05 0.06 -0.02 -0.04 1.46 1.51 2inuB1 LYS 201 HG3 0.08 0.10 -0.13 -0.04 1.46 1.46 2inuB1 LYS 201 HD2 0.07 -0.03 0.17 -0.04 1.69 1.86 2inuB1 LYS 201 HD3 0.05 0.04 0.14 -0.04 1.68 1.87 2inuB1 LYS 201 HE2 0.03 -0.06 0.06 -0.04 2.99 2.98 2inuB1 LYS 201 HE3 0.05 -0.03 0.11 -0.04 2.99 3.07 2inuB1 THR 202 H 0.08 0.50 -0.02 -0.55 8.28 8.29 2inuB1 THR 202 HA 0.16 0.35 0.96 -0.75 4.39 5.10 2inuB1 THR 202 HB 0.06 -0.09 -0.17 -0.04 4.32 4.07 2inuB1 THR 202 HG23 0.06 -0.01 -0.31 -0.04 1.22 0.93 2inuB1 GLY 203 H 0.15 0.58 0.32 -0.55 8.43 8.93 2inuB1 GLY 203 HA2 0.21 0.01 0.60 -0.51 4.01 4.32 2inuB1 GLY 203 HA3 0.32 0.11 0.48 -0.51 4.01 4.41 2inuB1 ILE 204 H 0.11 0.65 0.35 -0.55 8.25 8.81 2inuB1 ILE 204 HA 0.10 0.19 1.00 -0.75 4.18 4.71 2inuB1 ILE 204 HB -0.01 -0.01 0.16 -0.04 1.89 1.98 2inuB1 ILE 204 HG12 -0.53 0.01 -0.00 -0.04 1.49 0.93 2inuB1 ILE 204 HG13 0.06 -0.03 -0.38 -0.04 1.21 0.82 2inuB1 ILE 204 HG23 -0.32 -0.01 -0.18 -0.04 0.93 0.37 2inuB1 ILE 204 HD13 -0.62 0.00 -0.07 -0.04 0.88 0.15 2inuB1 GLU 205 H 0.09 0.79 0.31 -0.55 8.60 9.25 2inuB1 GLU 205 HA 0.03 0.24 1.13 -0.75 4.29 4.93 2inuB1 GLU 205 HB2 0.02 -0.03 -0.18 -0.04 2.09 1.86 2inuB1 GLU 205 HB3 0.04 -0.00 0.08 -0.04 1.99 2.07 2inuB1 GLU 205 HG2 0.02 -0.03 -0.39 -0.04 2.34 1.90 2inuB1 GLU 205 HG3 -0.00 -0.00 -0.04 -0.04 2.34 2.25 2inuB1 VAL 206 H 0.05 0.79 0.34 -0.55 8.24 8.86 2inuB1 VAL 206 HA 0.13 0.16 1.05 -0.75 4.13 4.72 2inuB1 VAL 206 HB 0.04 -0.12 0.35 -0.04 2.12 2.35 2inuB1 VAL 206 HG13 -0.03 0.03 -0.03 -0.04 0.97 0.89 2inuB1 VAL 206 HG23 0.29 0.00 -0.07 -0.04 0.95 1.13 2inuB1 ALA 207 H 0.06 0.54 0.24 -0.55 8.40 8.69 2inuB1 ALA 207 HA 0.00 0.11 0.80 -0.75 4.34 4.49 2inuB1 ALA 207 HB3 0.02 -0.01 0.01 -0.04 1.41 1.39 2inuB1 SER 208 H 0.01 0.19 0.02 -0.55 8.46 8.14 2inuB1 SER 208 HA -0.02 0.17 1.00 -0.75 4.49 4.89 2inuB1 SER 208 HB2 0.02 -0.02 0.08 -0.04 3.95 3.98 2inuB1 SER 208 HB3 -0.01 0.13 0.17 -0.04 3.93 4.17 2inuB1 ASP 209 H -0.04 0.06 0.15 -0.55 8.40 8.03 2inuB1 ASP 209 HA -0.10 0.18 0.50 -0.75 4.63 4.45 2inuB1 ASP 209 HB2 -0.05 -0.06 0.17 -0.04 2.71 2.73 2inuB1 ASP 209 HB3 -0.07 0.05 0.06 -0.04 2.70 2.70 2inuB1 ASN 210 H -0.20 0.45 0.33 -0.55 8.53 8.56 2inuB1 ASN 210 HA -0.23 0.28 0.98 -0.75 4.76 5.03 2inuB1 ASN 210 HB2 -2.01 -0.08 -0.01 -0.04 2.88 0.73 2inuB1 ASN 210 HB3 -0.81 0.05 -0.12 -0.04 2.79 1.86 2inuB1 ASN 210 HD21 -0.20 -0.05 -0.38 -0.04 7.03 6.36 2inuB1 ASN 210 HD22 -0.26 0.40 0.06 -0.04 7.74 7.91 2inuB1 ASP 211 H -0.03 0.68 0.37 -0.55 8.40 8.88 2inuB1 ASP 211 HA -0.05 0.28 1.04 -0.75 4.63 5.15 2inuB1 ASP 211 HB2 -0.02 0.00 -0.14 -0.04 2.71 2.51 2inuB1 ASP 211 HB3 0.04 -0.01 0.04 -0.04 2.70 2.72 2inuB1 SER 212 H 0.05 0.57 0.26 -0.55 8.46 8.78 2inuB1 SER 212 HA 0.09 0.35 0.39 -0.75 4.49 4.55 2inuB1 SER 212 HB2 0.08 -0.05 -0.08 -0.04 3.95 3.86 2inuB1 SER 212 HB3 0.14 -0.08 0.18 -0.04 3.93 4.13 2inuB1 PHE 213 H 0.29 -0.00 -0.22 -0.55 8.34 7.85 2inuB1 PHE 213 HA 0.07 0.16 0.52 -0.75 4.62 4.62 2inuB1 PHE 213 HB2 0.07 -0.11 -0.00 -0.04 3.15 3.06 2inuB1 PHE 213 HB3 0.12 0.06 -0.05 -0.04 3.06 3.14 2inuB1 PHE 213 HD2 0.08 0.02 -0.23 -0.04 7.28 7.12 2inuB1 PHE 213 HE2 0.04 -0.00 -0.34 -0.04 7.38 7.04 2inuB1 PHE 213 HZ 0.01 0.00 -0.17 -0.04 7.32 7.12 2inuB1 HIS 214 H 0.15 0.68 0.34 -0.55 8.41 9.04 2inuB1 HIS 214 HA 0.10 0.18 0.97 -0.75 4.63 5.12 2inuB1 HIS 214 HB2 0.05 0.08 -0.14 -0.04 3.26 3.21 2inuB1 HIS 214 HB3 0.01 -0.05 0.12 -0.04 3.20 3.24 2inuB1 HIS 214 HD2 0.06 0.10 0.07 -0.04 6.97 7.15 2inuB1 HIS 214 HE1 0.02 -0.03 -0.07 -0.04 7.75 7.61 2inuB1 ILE 215 H 0.33 0.73 0.32 -0.55 8.25 9.08 2inuB1 ILE 215 HA 0.10 0.25 1.12 -0.75 4.18 4.89 2inuB1 ILE 215 HB 0.13 -0.06 0.30 -0.04 1.89 2.22 2inuB1 ILE 215 HG12 0.23 -0.07 -0.32 -0.04 1.49 1.28 2inuB1 ILE 215 HG13 0.15 -0.05 -0.09 -0.04 1.21 1.18 2inuB1 ILE 215 HG23 0.14 -0.00 -0.05 -0.04 0.93 0.97 2inuB1 ILE 215 HD13 0.29 0.03 -0.04 -0.04 0.88 1.12 2inuB1 THR 216 H -0.14 0.44 0.27 -0.55 8.28 8.30 2inuB1 THR 216 HA 0.01 0.28 1.02 -0.75 4.39 4.94 2inuB1 THR 216 HB -0.04 -0.05 -0.14 -0.04 4.32 4.05 2inuB1 THR 216 HG23 -0.35 -0.02 -0.08 -0.04 1.22 0.73 2inuB1 GLY 217 H -0.01 0.44 0.11 -0.55 8.43 8.43 2inuB1 GLY 217 HA2 -0.03 0.28 0.45 -0.51 4.01 4.20 2inuB1 GLY 217 HA3 -0.02 -0.04 0.38 -0.51 4.01 3.82 2inuB1 GLY 219 HA2 0.18 -0.13 0.31 -0.51 4.01 3.86 2inuB1 GLY 219 HA3 0.12 0.19 0.36 -0.51 4.01 4.18 2inuB1 PHE 220 H 0.36 0.18 0.28 -0.55 8.34 8.60 2inuB1 PHE 220 HA 0.12 0.27 1.13 -0.75 4.62 5.38 2inuB1 PHE 220 HB2 0.10 -0.04 0.22 -0.04 3.15 3.39 2inuB1 PHE 220 HB3 0.11 -0.05 0.08 -0.04 3.06 3.16 2inuB1 PHE 220 HD2 0.03 -0.01 0.09 -0.04 7.28 7.35 2inuB1 PHE 220 HE2 -0.07 -0.04 -0.05 -0.04 7.38 7.17 2inuB1 PHE 220 HZ -0.16 -0.04 -0.08 -0.04 7.32 7.00 2inuB1 VAL 221 H 0.26 0.71 0.40 -0.55 8.24 9.07 2inuB1 VAL 221 HA 0.40 0.39 0.83 -0.75 4.13 4.99 2inuB1 VAL 221 HB 0.30 0.03 -0.18 -0.04 2.12 2.23 2inuB1 VAL 221 HG13 0.04 -0.01 -0.01 -0.04 0.97 0.95 2inuB1 VAL 221 HG23 0.02 0.06 0.11 -0.04 0.95 1.09 2inuB1 TYR 222 H 0.45 0.56 0.23 -0.55 8.29 8.98 2inuB1 TYR 222 HA 0.05 0.28 0.39 -0.75 4.56 4.53 2inuB1 TYR 222 HB2 -0.10 -0.05 -0.38 -0.04 3.06 2.49 2inuB1 TYR 222 HB3 -0.36 -0.05 0.01 -0.04 2.98 2.55 2inuB1 TYR 222 HD2 -0.20 0.10 -0.12 -0.04 7.15 6.89 2inuB1 TYR 222 HE2 -0.03 -0.03 0.02 -0.04 6.85 6.77 2inuB1 LEU 223 H 0.28 0.18 -0.14 -0.55 8.37 8.15 2inuB1 LEU 223 HA 0.17 0.19 0.78 -0.75 4.35 4.74 2inuB1 LEU 223 HB2 0.21 -0.04 -0.19 -0.04 1.64 1.58 2inuB1 LEU 223 HB3 0.17 0.10 -0.28 -0.04 1.64 1.59 2inuB1 LEU 223 HG 0.21 0.06 -0.29 -0.04 1.64 1.58 2inuB1 LEU 223 HD13 0.32 -0.02 -0.01 -0.04 0.93 1.18 2inuB1 LEU 223 HD23 0.14 0.01 -0.27 -0.04 0.89 0.74 2inuB1 GLU 224 H 0.16 0.22 0.14 -0.55 8.60 8.57 2inuB1 GLU 224 HA -0.03 0.08 0.39 -0.75 4.29 3.96 2inuB1 GLU 224 HB2 0.06 -0.29 0.19 -0.04 2.09 2.01 2inuB1 GLU 224 HB3 0.07 0.16 0.06 -0.04 1.99 2.23 2inuB1 GLU 224 HG2 -0.52 0.05 -0.00 -0.04 2.34 1.82 2inuB1 GLU 224 HG3 -0.36 0.29 0.23 -0.04 2.34 2.46 2inuB1 HIS 225 H 0.14 0.49 -0.03 -0.55 8.41 8.46 2inuB1 HIS 225 HA -0.02 0.16 0.76 -0.75 4.63 4.78 2inuB1 HIS 225 HB2 0.01 -0.04 0.00 -0.04 3.26 3.19 2inuB1 HIS 225 HB3 -0.02 0.01 -0.18 -0.04 3.20 2.97 2inuB1 HIS 225 HD2 0.01 -0.02 -0.27 -0.04 6.97 6.64 2inuB1 HIS 225 HE1 -0.03 0.00 -0.08 -0.04 7.75 7.60 2inuB1 ALA 226 H -0.02 0.65 0.13 -0.55 8.40 8.61 2inuB1 ALA 226 HA 0.06 -0.03 0.61 -0.75 4.34 4.22 2inuB1 ALA 226 HB3 -0.36 0.07 0.21 -0.04 1.41 1.29 2inuB1 LEU 227 H -0.22 0.69 0.27 -0.55 8.37 8.55 2inuB1 LEU 227 HA -0.12 0.31 1.11 -0.75 4.35 4.89 2inuB1 LEU 227 HB2 -0.55 0.01 -0.06 -0.04 1.64 1.00 2inuB1 LEU 227 HB3 -0.29 0.06 0.18 -0.04 1.64 1.55 2inuB1 LEU 227 HG -0.06 -0.07 -0.37 -0.04 1.64 1.09 2inuB1 LEU 227 HD13 -0.03 0.05 -0.03 -0.04 0.93 0.88 2inuB1 LEU 227 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.70 2inuB1 ILE 228 H -0.03 0.67 0.36 -0.55 8.25 8.71 2inuB1 ILE 228 HA -0.02 0.18 1.03 -0.75 4.18 4.62 2inuB1 ILE 228 HB -0.02 -0.04 0.14 -0.04 1.89 1.92 2inuB1 ILE 228 HG12 -0.01 0.03 -0.11 -0.04 1.49 1.36 2inuB1 ILE 228 HG13 -0.00 -0.05 -0.53 -0.04 1.21 0.58 2inuB1 ILE 228 HG23 -0.03 0.00 -0.12 -0.04 0.93 0.74 2inuB1 ILE 228 HD13 -0.20 -0.00 -0.14 -0.04 0.88 0.49 2inuB1 VAL 229 H -0.00 0.70 0.27 -0.55 8.24 8.67 2inuB1 VAL 229 HA 0.01 0.16 1.00 -0.75 4.13 4.54 2inuB1 VAL 229 HB 0.02 -0.06 0.08 -0.04 2.12 2.12 2inuB1 VAL 229 HG13 -0.02 -0.00 -0.15 -0.04 0.97 0.76 2inuB1 VAL 229 HG23 0.06 -0.01 -0.31 -0.04 0.95 0.65 2inuB1 ARG 230 H -0.01 0.65 0.22 -0.55 8.46 8.77 2inuB1 ARG 230 HA 0.00 0.19 0.68 -0.75 4.34 4.46 2inuB1 ARG 230 HB2 -0.01 -0.07 0.02 -0.04 1.90 1.80 2inuB1 ARG 230 HB3 -0.02 0.11 0.01 -0.04 1.80 1.86 2inuB1 ARG 230 HG2 -0.02 0.03 -0.20 -0.04 1.67 1.43 2inuB1 ARG 230 HG3 -0.01 -0.08 -0.27 -0.04 1.67 1.27 2inuB1 ARG 230 HD2 -0.01 -0.03 -0.06 -0.04 3.22 3.08 2inuB1 ARG 230 HD3 -0.01 0.10 -0.04 -0.04 3.22 3.22 2inuB1 GLY 231 H -0.03 0.31 0.38 -0.55 8.43 8.55 2inuB1 GLY 231 HA2 -0.09 0.14 0.42 -0.51 4.01 3.96 2inuB1 GLY 231 HA3 -0.08 -0.06 0.41 -0.51 4.01 3.78 2inuB1 ALA 232 H -0.04 0.18 -0.04 -0.55 8.40 7.95 2inuB1 ALA 232 HA -0.13 0.07 0.46 -0.75 4.34 3.99 2inuB1 ALA 232 HB3 0.05 -0.02 -0.01 -0.04 1.41 1.39 2inuB1 ASP 233 H -0.10 0.25 0.18 -0.55 8.40 8.18 2inuB1 ASP 233 HA -0.07 0.14 0.88 -0.75 4.63 4.83 2inuB1 ASP 233 HB2 -0.09 0.03 -0.08 -0.04 2.71 2.53 2inuB1 ASP 233 HB3 -0.08 0.32 0.31 -0.04 2.70 3.21 2inuB1 ALA 234 H -0.02 0.64 0.17 -0.55 8.40 8.65 2inuB1 ALA 234 HA 0.00 0.47 0.54 -0.75 4.34 4.60 2inuB1 ALA 234 HB3 0.01 -0.02 0.17 -0.04 1.41 1.52 2inuB1 LEU 235 H 0.02 -0.01 -0.29 -0.55 8.37 7.54 2inuB1 LEU 235 HA 0.10 0.19 0.52 -0.75 4.35 4.41 2inuB1 LEU 235 HB2 0.04 -0.07 -0.04 -0.04 1.64 1.53 2inuB1 LEU 235 HB3 0.06 -0.07 -0.04 -0.04 1.64 1.55 2inuB1 LEU 235 HG 0.09 0.03 -0.46 -0.04 1.64 1.25 2inuB1 LEU 235 HD13 0.18 0.04 -0.15 -0.04 0.93 0.96 2inuB1 LEU 235 HD23 0.06 -0.01 -0.15 -0.04 0.89 0.75 2inuB1 ARG 236 H 0.13 0.44 0.18 -0.55 8.46 8.66 2inuB1 ARG 236 HA 0.05 0.25 1.03 -0.75 4.34 4.91 2inuB1 ARG 236 HB2 -0.05 0.07 -0.10 -0.04 1.90 1.78 2inuB1 ARG 236 HB3 -0.08 -0.00 0.19 -0.04 1.80 1.87 2inuB1 ARG 236 HG2 0.09 -0.04 -0.35 -0.04 1.67 1.33 2inuB1 ARG 236 HG3 -0.00 0.00 -0.03 -0.04 1.67 1.60 2inuB1 ARG 236 HD2 -0.65 -0.02 -0.06 -0.04 3.22 2.45 2inuB1 ARG 236 HD3 -0.06 -0.04 -0.10 -0.04 3.22 2.98 2inuB1 VAL 237 H 0.06 0.75 0.31 -0.55 8.24 8.82 2inuB1 VAL 237 HA 0.11 0.27 0.94 -0.75 4.13 4.70 2inuB1 VAL 237 HB 0.03 -0.03 0.24 -0.04 2.12 2.31 2inuB1 VAL 237 HG13 0.02 0.00 -0.05 -0.04 0.97 0.90 2inuB1 VAL 237 HG23 0.06 -0.02 -0.19 -0.04 0.95 0.77 2inuB1 ASN 238 H 0.11 0.58 0.26 -0.55 8.53 8.93 2inuB1 ASN 238 HA 0.03 0.37 0.84 -0.75 4.76 5.25 2inuB1 ASN 238 HB2 0.04 0.00 0.02 -0.04 2.88 2.90 2inuB1 ASN 238 HB3 0.06 -0.04 -0.26 -0.04 2.79 2.51 2inuB1 ASN 238 HD21 0.14 -0.02 -0.12 -0.04 7.03 7.00 2inuB1 ASN 238 HD22 0.06 0.00 -0.15 -0.04 7.74 7.61 2inuB1 ASP 239 H 0.01 0.32 0.12 -0.55 8.40 8.29 2inuB1 ASP 239 HA -0.00 0.30 0.44 -0.75 4.63 4.62 2inuB1 ASP 239 HB2 0.03 -0.04 -0.25 -0.04 2.71 2.40 2inuB1 ASP 239 HB3 0.01 -0.11 0.35 -0.04 2.70 2.91 2inuB1 ASN 240 H 0.03 0.10 -0.15 -0.55 8.53 7.96 2inuB1 ASN 240 HA 0.04 0.20 0.95 -0.75 4.76 5.19 2inuB1 ASN 240 HB2 0.09 -0.00 -0.05 -0.04 2.88 2.88 2inuB1 ASN 240 HB3 0.19 0.12 0.07 -0.04 2.79 3.13 2inuB1 ASN 240 HD21 0.07 0.45 0.13 -0.04 7.03 7.64 2inuB1 ASN 240 HD22 0.06 -0.13 -0.27 -0.04 7.74 7.35 2inuB1 ILE 242 HA 0.27 -0.12 0.45 -0.75 4.18 4.03 2inuB1 ILE 242 HB -0.03 0.03 0.08 -0.04 1.89 1.93 2inuB1 ILE 242 HG12 0.23 -0.02 0.04 -0.04 1.49 1.69 2inuB1 ILE 242 HG13 0.10 -0.04 -0.42 -0.04 1.21 0.80 2inuB1 ILE 242 HG23 -0.12 -0.02 -0.04 -0.04 0.93 0.72 2inuB1 ILE 242 HD13 -0.11 -0.01 -0.14 -0.04 0.88 0.58 2inuB1 ALA 243 H 0.26 0.42 0.35 -0.55 8.40 8.89 2inuB1 ALA 243 HA 0.15 0.56 1.04 -0.75 4.34 5.33 2inuB1 ALA 243 HB3 0.11 -0.03 -0.08 -0.04 1.41 1.37 2inuB1 GLU 244 H 0.30 0.39 0.20 -0.55 8.60 8.94 2inuB1 GLU 244 HA 0.45 0.10 0.28 -0.75 4.29 4.37 2inuB1 GLU 244 HB2 0.52 0.17 0.03 -0.04 2.09 2.77 2inuB1 GLU 244 HB3 0.60 -0.09 0.25 -0.04 1.99 2.72 2inuB1 GLU 244 HG2 0.32 0.07 0.03 -0.04 2.34 2.73 2inuB1 GLU 244 HG3 0.36 0.07 -0.08 -0.04 2.34 2.65 2inuB1 CYS 245 H 0.28 0.46 -0.06 -0.55 8.50 8.63 2inuB1 CYS 245 HA 0.36 0.02 0.69 -0.75 4.58 4.90 2inuB1 CYS 245 HB2 0.12 0.08 -0.27 -0.04 2.97 2.86 2inuB1 CYS 245 HB3 0.09 0.14 -0.16 -0.04 2.97 3.00 2inuB1 GLY 246 H 0.09 0.44 0.14 -0.55 8.43 8.55 2inuB1 GLY 246 HA2 -0.16 -0.03 0.45 -0.51 4.01 3.75 2inuB1 GLY 246 HA3 -0.22 0.14 0.46 -0.51 4.01 3.88 2inuB1 ASN 247 H -0.12 0.36 0.03 -0.55 8.53 8.25 2inuB1 ASN 247 HA -0.11 0.31 0.89 -0.75 4.76 5.10 2inuB1 ASN 247 HB2 -0.10 -0.07 0.13 -0.04 2.88 2.80 2inuB1 ASN 247 HB3 -0.03 -0.03 -0.02 -0.04 2.79 2.67 2inuB1 ASN 247 HD21 -0.34 0.03 -0.09 -0.04 7.03 6.58 2inuB1 ASN 247 HD22 -0.54 0.45 0.03 -0.04 7.74 7.64 2inuB1 CYS 248 H -0.08 0.50 0.23 -0.55 8.50 8.60 2inuB1 CYS 248 HA -0.10 0.05 0.88 -0.75 4.58 4.66 2inuB1 CYS 248 HB2 -0.10 0.16 0.30 -0.04 2.97 3.29 2inuB1 CYS 248 HB3 -0.11 -0.01 -0.01 -0.04 2.97 2.80 2inuB1 VAL 249 H -0.08 0.85 0.32 -0.55 8.24 8.78 2inuB1 VAL 249 HA -0.11 0.29 1.14 -0.75 4.13 4.69 2inuB1 VAL 249 HB -0.07 -0.03 0.18 -0.04 2.12 2.16 2inuB1 VAL 249 HG13 -0.05 -0.02 -0.18 -0.04 0.97 0.67 2inuB1 VAL 249 HG23 -0.11 0.01 -0.16 -0.04 0.95 0.64 2inuB1 GLU 250 H -0.04 0.64 0.22 -0.55 8.60 8.87 2inuB1 GLU 250 HA -0.02 0.17 1.02 -0.75 4.29 4.71 2inuB1 GLU 250 HB2 -0.00 0.01 0.19 -0.04 2.09 2.25 2inuB1 GLU 250 HB3 0.00 -0.04 -0.05 -0.04 1.99 1.85 2inuB1 GLU 250 HG2 0.01 -0.00 -0.17 -0.04 2.34 2.14 2inuB1 GLU 250 HG3 0.01 -0.02 -0.46 -0.04 2.34 1.82 2inuB1 LEU 251 H -0.05 0.84 0.22 -0.55 8.37 8.83 2inuB1 LEU 251 HA 0.02 0.32 0.89 -0.75 4.35 4.82 2inuB1 LEU 251 HB2 -0.31 -0.11 0.32 -0.04 1.64 1.51 2inuB1 LEU 251 HB3 0.01 0.03 0.11 -0.04 1.64 1.75 2inuB1 LEU 251 HG -0.09 0.05 -0.07 -0.04 1.64 1.48 2inuB1 LEU 251 HD13 -0.19 -0.02 -0.11 -0.04 0.93 0.57 2inuB1 LEU 251 HD23 -0.01 -0.00 -0.19 -0.04 0.89 0.65 2inuB1 THR 252 H 0.02 0.23 -0.07 -0.55 8.28 7.90 2inuB1 THR 252 HA 0.03 0.12 0.62 -0.75 4.39 4.40 2inuB1 THR 252 HB 0.00 -0.07 0.09 -0.04 4.32 4.30 2inuB1 THR 252 HG23 -0.00 0.02 -0.22 -0.04 1.22 0.98 2inuB1 GLY 253 H 0.01 0.12 0.09 -0.55 8.43 8.11 2inuB1 GLY 253 HA2 -0.01 0.00 0.41 -0.51 4.01 3.91 2inuB1 GLY 253 HA3 -0.01 -0.00 0.52 -0.51 4.01 4.00 2inuB1 ALA 254 H -0.03 0.32 0.51 -0.55 8.40 8.65 2inuB1 ALA 254 HA -0.06 0.44 0.53 -0.75 4.34 4.50 2inuB1 ALA 254 HB3 -0.08 0.00 0.07 -0.04 1.41 1.37 2inuB1 GLY 255 H -0.37 0.50 0.40 -0.55 8.43 8.41 2inuB1 GLY 255 HA2 -0.39 0.32 0.68 -0.51 4.01 4.12 2inuB1 GLY 255 HA3 -1.54 -0.06 0.35 -0.51 4.01 2.25 2inuB1 GLN 256 H -0.21 0.54 0.38 -0.55 8.47 8.63 2inuB1 GLN 256 HA -0.11 0.37 0.96 -0.75 4.36 4.82 2inuB1 GLN 256 HB2 -0.08 -0.05 0.09 -0.04 2.15 2.07 2inuB1 GLN 256 HB3 -0.06 -0.01 0.13 -0.04 2.02 2.04 2inuB1 GLN 256 HG2 -0.13 0.26 -0.39 -0.04 2.40 2.10 2inuB1 GLN 256 HG3 -0.10 0.00 -0.18 -0.04 2.39 2.07 2inuB1 GLN 256 HE21 -0.05 -0.04 0.01 -0.04 6.97 6.85 2inuB1 GLN 256 HE22 -0.07 0.06 0.01 -0.04 7.69 7.65 2inuB1 ALA 257 H -0.03 0.31 0.27 -0.55 8.40 8.41 2inuB1 ALA 257 HA -0.00 0.31 0.45 -0.75 4.34 4.34 2inuB1 ALA 257 HB3 -0.01 -0.01 0.14 -0.04 1.41 1.49 2inuB1 THR 258 H 0.05 0.08 -0.22 -0.55 8.28 7.63 2inuB1 THR 258 HA 0.03 0.26 0.87 -0.75 4.39 4.80 2inuB1 THR 258 HB 0.14 -0.10 -0.09 -0.04 4.32 4.23 2inuB1 THR 258 HG23 0.05 0.01 -0.24 -0.04 1.22 0.99 2inuB1 ILE 259 H 0.03 0.70 0.29 -0.55 8.25 8.72 2inuB1 ILE 259 HA 0.01 0.21 1.12 -0.75 4.18 4.78 2inuB1 ILE 259 HB 0.01 -0.00 0.15 -0.04 1.89 2.01 2inuB1 ILE 259 HG12 0.01 0.02 -0.11 -0.04 1.49 1.36 2inuB1 ILE 259 HG13 0.01 0.02 -0.36 -0.04 1.21 0.84 2inuB1 ILE 259 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.73 2inuB1 ILE 259 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.76 2inuB1 VAL 260 H 0.01 0.73 0.31 -0.55 8.24 8.75 2inuB1 VAL 260 HA 0.01 0.40 1.07 -0.75 4.13 4.86 2inuB1 VAL 260 HB 0.01 -0.04 0.23 -0.04 2.12 2.28 2inuB1 VAL 260 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.84 2inuB1 VAL 260 HG23 -0.01 -0.02 -0.20 -0.04 0.95 0.68 2inuB1 SER 261 H 0.01 0.54 0.35 -0.55 8.46 8.81 2inuB1 SER 261 HA -0.02 0.24 0.86 -0.75 4.49 4.81 2inuB1 SER 261 HB2 -0.01 0.04 0.15 -0.04 3.95 4.09 2inuB1 SER 261 HB3 -0.00 -0.08 -0.09 -0.04 3.93 3.73 2inuB1 GLY 262 H -0.04 0.39 0.17 -0.55 8.43 8.40 2inuB1 GLY 262 HA2 -0.07 0.27 0.51 -0.51 4.01 4.21 2inuB1 GLY 262 HA3 -0.03 -0.07 0.52 -0.51 4.01 3.91 2inuB1 ASN 263 H -0.07 0.03 -0.37 -0.55 8.53 7.57 2inuB1 ASN 263 HA -0.04 0.19 0.91 -0.75 4.76 5.07 2inuB1 ASN 263 HB2 -0.06 -0.06 -0.09 -0.04 2.88 2.63 2inuB1 ASN 263 HB3 -0.02 0.15 -0.02 -0.04 2.79 2.86 2inuB1 ASN 263 HD21 0.01 0.32 -0.14 -0.04 7.03 7.18 2inuB1 ASN 263 HD22 -0.02 -0.10 -0.21 -0.04 7.74 7.36 2inuB1 HIS 264 H 0.07 0.72 0.32 -0.55 8.41 8.98 2inuB1 HIS 264 HA -0.01 0.26 0.78 -0.75 4.63 4.91 2inuB1 HIS 264 HB2 0.02 0.09 0.08 -0.04 3.26 3.41 2inuB1 HIS 264 HB3 0.21 0.01 0.07 -0.04 3.20 3.45 2inuB1 HIS 264 HD2 -0.02 0.01 -0.05 -0.04 6.97 6.87 2inuB1 HIS 264 HE1 0.02 -0.05 -0.02 -0.04 7.75 7.66 2inuB1 GLY 266 HA2 -0.28 0.10 0.35 -0.51 4.01 3.67 2inuB1 GLY 266 HA3 0.09 -0.10 0.31 -0.51 4.01 3.80 2inuB1 ALA 267 H -0.12 -0.04 -0.03 -0.55 8.40 7.67 2inuB1 ALA 267 HA -0.02 0.26 0.81 -0.75 4.34 4.63 2inuB1 ALA 267 HB3 -0.13 -0.02 -0.07 -0.04 1.41 1.15 2inuB1 GLY 268 H -0.26 0.39 0.19 -0.55 8.43 8.20 2inuB1 GLY 268 HA2 -1.21 0.19 0.86 -0.51 4.01 3.34 2inuB1 GLY 268 HA3 -0.94 -0.06 0.36 -0.51 4.01 2.86 2inuB1 PRO 269 HA -0.14 0.14 0.25 -0.51 4.44 4.17 2inuB1 PRO 269 HB2 -0.09 -0.05 0.05 -0.04 2.28 2.15 2inuB1 PRO 269 HB3 -0.15 0.11 0.03 -0.04 2.02 1.97 2inuB1 PRO 269 HG2 0.06 0.01 0.06 -0.04 2.03 2.12 2inuB1 PRO 269 HG3 0.07 0.04 0.07 -0.04 2.03 2.17 2inuB1 PRO 269 HD2 -0.64 0.05 0.17 -0.04 3.68 3.22 2inuB1 PRO 269 HD3 -0.66 0.15 0.21 -0.04 3.65 3.31 2inuB1 ASP 270 H -0.18 0.08 -0.33 -0.55 8.40 7.43 2inuB1 ASP 270 HA -0.10 0.18 0.80 -0.75 4.63 4.76 2inuB1 ASP 270 HB2 0.02 0.03 0.02 -0.04 2.71 2.74 2inuB1 ASP 270 HB3 0.01 -0.05 0.17 -0.04 2.70 2.79 2inuB1 GLY 271 H -0.18 0.78 -0.12 -0.55 8.43 8.37 2inuB1 GLY 271 HA2 -0.11 0.11 0.96 -0.51 4.01 4.45 2inuB1 GLY 271 HA3 -0.18 0.40 0.41 -0.51 4.01 4.13 2inuB1 VAL 272 H -0.08 0.12 0.22 -0.55 8.24 7.95 2inuB1 VAL 272 HA -0.07 0.14 0.85 -0.75 4.13 4.30 2inuB1 VAL 272 HB -0.04 -0.01 -0.26 -0.04 2.12 1.78 2inuB1 VAL 272 HG13 -0.03 0.01 -0.17 -0.04 0.97 0.74 2inuB1 VAL 272 HG23 -0.03 -0.00 -0.16 -0.04 0.95 0.71 2inuB1 THR 273 H -0.07 0.18 -0.02 -0.55 8.28 7.82 2inuB1 THR 273 HA -0.11 0.10 0.73 -0.75 4.39 4.36 2inuB1 THR 273 HB -0.11 0.15 0.37 -0.04 4.32 4.69 2inuB1 THR 273 HG23 -0.18 0.01 0.03 -0.04 1.22 1.04 2inuB1 LEU 274 H -0.07 0.36 0.07 -0.55 8.37 8.18 2inuB1 LEU 274 HA -0.05 0.28 1.04 -0.75 4.35 4.86 2inuB1 LEU 274 HB2 -0.06 0.03 0.00 -0.04 1.64 1.57 2inuB1 LEU 274 HB3 -0.05 0.04 0.26 -0.04 1.64 1.86 2inuB1 LEU 274 HG 0.06 -0.08 -0.33 -0.04 1.64 1.26 2inuB1 LEU 274 HD13 -0.03 0.03 -0.02 -0.04 0.93 0.86 2inuB1 LEU 274 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 2inuB1 LEU 275 H -0.02 0.69 0.30 -0.55 8.37 8.79 2inuB1 LEU 275 HA 0.06 0.33 1.02 -0.75 4.35 5.01 2inuB1 LEU 275 HB2 0.00 -0.03 -0.14 -0.04 1.64 1.43 2inuB1 LEU 275 HB3 -0.01 0.01 0.08 -0.04 1.64 1.68 2inuB1 LEU 275 HG 0.01 -0.04 -0.39 -0.04 1.64 1.18 2inuB1 LEU 275 HD13 0.04 0.05 -0.07 -0.04 0.93 0.90 2inuB1 LEU 275 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 2inuB1 ALA 276 H 0.13 0.64 0.34 -0.55 8.40 8.96 2inuB1 ALA 276 HA -0.16 0.31 0.98 -0.75 4.34 4.72 2inuB1 ALA 276 HB3 -0.36 -0.02 -0.09 -0.04 1.41 0.90 2inuB1 GLU 277 H 0.05 0.77 0.18 -0.55 8.60 9.05 2inuB1 GLU 277 HA 0.03 0.18 1.08 -0.75 4.29 4.83 2inuB1 GLU 277 HB2 0.05 -0.12 -0.01 -0.04 2.09 1.97 2inuB1 GLU 277 HB3 0.03 0.07 -0.04 -0.04 1.99 2.01 2inuB1 GLU 277 HG2 0.03 0.04 -0.17 -0.04 2.34 2.19 2inuB1 GLU 277 HG3 0.02 0.01 -0.31 -0.04 2.34 2.03 2inuB1 ASN 278 H 0.02 0.58 0.11 -0.55 8.53 8.69 2inuB1 ASN 278 HA -0.00 0.33 0.33 -0.75 4.76 4.66 2inuB1 ASN 278 HB2 -0.01 0.19 0.21 -0.04 2.88 3.23 2inuB1 ASN 278 HB3 -0.02 -0.05 0.25 -0.04 2.79 2.93 2inuB1 ASN 278 HD21 0.01 -0.10 -0.02 -0.04 7.03 6.87 2inuB1 ASN 278 HD22 0.00 0.50 -0.03 -0.04 7.74 8.16 2inuB1 HIS 279 H 0.01 0.01 -0.17 -0.55 8.41 7.72 2inuB1 HIS 279 HA -0.09 0.22 0.89 -0.75 4.63 4.90 2inuB1 HIS 279 HB2 -0.26 -0.08 -0.16 -0.04 3.26 2.72 2inuB1 HIS 279 HB3 -0.20 -0.06 -0.24 -0.04 3.20 2.65 2inuB1 HIS 279 HD2 -0.08 0.18 -0.42 -0.04 6.97 6.60 2inuB1 HIS 279 HE1 -0.05 -0.02 -0.10 -0.04 7.75 7.53 2inuB1 GLU 280 H -0.10 0.52 0.18 -0.55 8.60 8.65 2inuB1 GLU 280 HA -0.04 0.44 0.91 -0.75 4.29 4.84 2inuB1 GLU 280 HB2 -0.04 0.02 0.00 -0.04 2.09 2.03 2inuB1 GLU 280 HB3 -0.07 0.10 0.22 -0.04 1.99 2.20 2inuB1 GLU 280 HG2 -0.04 -0.04 0.02 -0.04 2.34 2.24 2inuB1 GLU 280 HG3 -0.03 0.02 -0.16 -0.04 2.34 2.13 2inuB1 GLY 281 H -0.02 0.45 0.10 -0.55 8.43 8.42 2inuB1 GLY 281 HA2 -0.01 0.19 0.41 -0.51 4.01 4.10 2inuB1 GLY 281 HA3 -0.01 -0.05 0.60 -0.51 4.01 4.03 2inuB1 LEU 282 H -0.03 0.03 -0.24 -0.55 8.37 7.59 2inuB1 LEU 282 HA 0.02 0.19 0.58 -0.75 4.35 4.39 2inuB1 LEU 282 HB2 -0.04 -0.04 -0.15 -0.04 1.64 1.37 2inuB1 LEU 282 HB3 -0.18 -0.09 -0.05 -0.04 1.64 1.28 2inuB1 LEU 282 HG 0.00 0.05 -0.41 -0.04 1.64 1.23 2inuB1 LEU 282 HD13 -0.04 0.05 -0.19 -0.04 0.93 0.71 2inuB1 LEU 282 HD23 -0.39 -0.01 -0.20 -0.04 0.89 0.24 2inuB1 LEU 283 H 0.02 0.63 0.35 -0.55 8.37 8.82 2inuB1 LEU 283 HA 0.04 0.17 0.97 -0.75 4.35 4.78 2inuB1 LEU 283 HB2 0.01 0.11 0.11 -0.04 1.64 1.83 2inuB1 LEU 283 HB3 0.01 -0.09 0.10 -0.04 1.64 1.62 2inuB1 LEU 283 HG 0.01 0.01 -0.04 -0.04 1.64 1.58 2inuB1 LEU 283 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 2inuB1 LEU 283 HD23 0.02 0.01 -0.05 -0.04 0.89 0.82 2inuB1 VAL 284 H 0.06 0.72 0.31 -0.55 8.24 8.77 2inuB1 VAL 284 HA 0.02 0.37 1.03 -0.75 4.13 4.79 2inuB1 VAL 284 HB 0.07 -0.04 0.22 -0.04 2.12 2.33 2inuB1 VAL 284 HG13 -0.00 -0.00 -0.04 -0.04 0.97 0.88 2inuB1 VAL 284 HG23 0.14 -0.02 -0.25 -0.04 0.95 0.77 2inuB1 THR 285 H -0.00 0.54 0.29 -0.55 8.28 8.56 2inuB1 THR 285 HA -0.01 0.41 1.03 -0.75 4.39 5.06 2inuB1 THR 285 HB -0.01 0.03 0.07 -0.04 4.32 4.37 2inuB1 THR 285 HG23 0.01 -0.04 -0.25 -0.04 1.22 0.90 2inuB1 GLY 286 H -0.02 0.54 0.28 -0.55 8.43 8.68 2inuB1 GLY 286 HA2 -0.04 0.24 0.55 -0.51 4.01 4.26 2inuB1 GLY 286 HA3 -0.03 -0.07 0.53 -0.51 4.01 3.93 2inuB1 ASN 287 H -0.05 0.08 -0.07 -0.55 8.53 7.94 2inuB1 ASN 287 HA -0.11 0.18 0.91 -0.75 4.76 4.99 2inuB1 ASN 287 HB2 -0.07 -0.06 -0.05 -0.04 2.88 2.65 2inuB1 ASN 287 HB3 -0.10 0.11 -0.07 -0.04 2.79 2.69 2inuB1 ASN 287 HD21 -0.02 0.56 0.01 -0.04 7.03 7.53 2inuB1 ASN 287 HD22 -0.04 -0.09 -0.18 -0.04 7.74 7.39 2inuB1 ASN 288 H -0.17 0.83 0.26 -0.55 8.53 8.90 2inuB1 ASN 288 HA -0.05 0.14 1.02 -0.75 4.76 5.11 2inuB1 ASN 288 HB2 -0.13 -0.02 -0.01 -0.04 2.88 2.67 2inuB1 ASN 288 HB3 -0.05 -0.00 0.25 -0.04 2.79 2.94 2inuB1 ASN 288 HD21 0.03 -0.03 -0.04 -0.04 7.03 6.95 2inuB1 ASN 288 HD22 -0.00 -0.01 -0.03 -0.04 7.74 7.65 2inuB1 LEU 289 H -0.10 0.58 0.21 -0.55 8.37 8.51 2inuB1 LEU 289 HA -0.44 0.13 0.92 -0.75 4.35 4.21 2inuB1 LEU 289 HB2 -0.14 -0.08 0.19 -0.04 1.64 1.57 2inuB1 LEU 289 HB3 -0.22 0.05 0.09 -0.04 1.64 1.52 2inuB1 LEU 289 HG -0.12 -0.06 -0.17 -0.04 1.64 1.24 2inuB1 LEU 289 HD13 -0.11 0.01 -0.09 -0.04 0.93 0.69 2inuB1 LEU 289 HD23 -0.18 0.02 -0.21 -0.04 0.89 0.48 2inuB1 PHE 290 H -1.09 0.24 0.29 -0.55 8.34 7.23 2inuB1 PHE 290 HA -0.15 0.19 1.04 -0.75 4.62 4.95 2inuB1 PHE 290 HB2 -0.13 0.01 0.14 -0.04 3.15 3.12 2inuB1 PHE 290 HB3 -0.08 -0.04 -0.05 -0.04 3.06 2.84 2inuB1 PHE 290 HD2 -0.04 0.02 -0.13 -0.04 7.28 7.09 2inuB1 PHE 290 HE2 0.03 -0.05 0.03 -0.04 7.38 7.36 2inuB1 PHE 290 HZ -0.13 0.05 -0.22 -0.04 7.32 6.97 2inuB1 PRO 291 HA -0.37 0.08 0.38 -0.51 4.44 4.03 2inuB1 PRO 291 HB2 -0.22 -0.02 0.06 -0.04 2.28 2.05 2inuB1 PRO 291 HB3 -0.96 -0.00 0.07 -0.04 2.02 1.09 2inuB1 PRO 291 HG2 -0.72 -0.02 -0.04 -0.04 2.03 1.22 2inuB1 PRO 291 HG3 -1.26 0.01 -0.17 -0.04 2.03 0.57 2inuB1 PRO 291 HD2 -0.04 0.02 0.17 -0.04 3.68 3.79 2inuB1 PRO 291 HD3 -0.19 0.23 0.13 -0.04 3.65 3.79 2inuB1 ARG 292 H -0.09 0.28 -0.12 -0.55 8.46 7.98 2inuB1 ARG 292 HA -0.15 -0.06 0.27 -0.75 4.34 3.65 2inuB1 ARG 292 HB2 0.15 0.03 0.07 -0.04 1.90 2.11 2inuB1 ARG 292 HB3 -0.03 -0.14 -0.02 -0.04 1.80 1.57 2inuB1 ARG 292 HG2 -0.12 0.21 -0.13 -0.04 1.67 1.58 2inuB1 ARG 292 HG3 -0.25 -0.04 0.04 -0.04 1.67 1.39 2inuB1 ARG 292 HD2 -0.43 0.00 -0.03 -0.04 3.22 2.72 2inuB1 ARG 292 HD3 -0.13 0.02 0.01 -0.04 3.22 3.09 2inuB1 GLY 293 H -0.11 0.05 -0.15 -0.55 8.43 7.68 2inuB1 GLY 293 HA2 -0.13 0.32 0.46 -0.51 4.01 4.15 2inuB1 GLY 293 HA3 -0.08 0.07 0.25 -0.51 4.01 3.74 2inuB1 ARG 294 H -0.08 0.82 0.34 -0.55 8.46 8.99 2inuB1 ARG 294 HA -0.09 0.04 0.55 -0.75 4.34 4.09 2inuB1 ARG 294 HB2 -0.13 -0.06 0.16 -0.04 1.90 1.83 2inuB1 ARG 294 HB3 -0.12 0.18 0.14 -0.04 1.80 1.96 2inuB1 ARG 294 HG2 -0.07 0.04 -0.00 -0.04 1.67 1.59 2inuB1 ARG 294 HG3 -0.07 -0.05 -0.30 -0.04 1.67 1.21 2inuB1 ARG 294 HD2 -0.09 0.00 -0.08 -0.04 3.22 3.02 2inuB1 ARG 294 HD3 -0.08 0.02 -0.30 -0.04 3.22 2.82 2inuB1 SER 295 H -0.04 0.13 0.00 -0.55 8.46 8.01 2inuB1 SER 295 HA 0.01 0.36 0.46 -0.75 4.49 4.56 2inuB1 SER 295 HB2 -0.02 -0.09 0.06 -0.04 3.95 3.86 2inuB1 SER 295 HB3 -0.01 0.24 -0.07 -0.04 3.93 4.04 2inuB1 LEU 296 H -0.05 0.23 0.07 -0.55 8.37 8.07 2inuB1 LEU 296 HA -0.10 0.14 0.92 -0.75 4.35 4.55 2inuB1 LEU 296 HB2 -0.08 0.04 0.02 -0.04 1.64 1.57 2inuB1 LEU 296 HB3 -0.12 -0.02 -0.01 -0.04 1.64 1.45 2inuB1 LEU 296 HG -0.08 0.02 -0.34 -0.04 1.64 1.21 2inuB1 LEU 296 HD13 -0.10 0.02 -0.32 -0.04 0.93 0.49 2inuB1 LEU 296 HD23 -0.15 0.03 -0.22 -0.04 0.89 0.50 2inuB1 ILE 297 H -0.08 0.21 0.23 -0.55 8.25 8.06 2inuB1 ILE 297 HA -0.10 0.23 0.89 -0.75 4.18 4.45 2inuB1 ILE 297 HB -0.19 -0.02 0.10 -0.04 1.89 1.74 2inuB1 ILE 297 HG12 -0.10 0.07 0.00 -0.04 1.49 1.41 2inuB1 ILE 297 HG13 -0.11 -0.05 -0.53 -0.04 1.21 0.47 2inuB1 ILE 297 HG23 -0.46 -0.01 -0.19 -0.04 0.93 0.23 2inuB1 ILE 297 HD13 -0.12 -0.00 -0.11 -0.04 0.88 0.61 2inuB1 GLU 298 H -0.03 0.61 0.24 -0.55 8.60 8.88 2inuB1 GLU 298 HA -0.05 0.26 1.11 -0.75 4.29 4.86 2inuB1 GLU 298 HB2 -0.01 -0.02 -0.23 -0.04 2.09 1.79 2inuB1 GLU 298 HB3 0.02 -0.04 0.12 -0.04 1.99 2.05 2inuB1 GLU 298 HG2 0.05 -0.04 -0.27 -0.04 2.34 2.04 2inuB1 GLU 298 HG3 0.03 0.04 -0.02 -0.04 2.34 2.35 2inuB1 PHE 299 H 0.06 0.76 0.38 -0.55 8.34 8.99 2inuB1 PHE 299 HA -0.01 0.20 1.02 -0.75 4.62 5.07 2inuB1 PHE 299 HB2 0.01 0.01 0.22 -0.04 3.15 3.35 2inuB1 PHE 299 HB3 0.01 -0.09 -0.01 -0.04 3.06 2.93 2inuB1 PHE 299 HD2 -0.02 0.02 -0.30 -0.04 7.28 6.94 2inuB1 PHE 299 HE2 -0.04 0.00 -0.26 -0.04 7.38 7.04 2inuB1 PHE 299 HZ -0.03 0.05 -0.24 -0.04 7.32 7.05 2inuB1 THR 300 H 0.10 0.71 0.33 -0.55 8.28 8.87 2inuB1 THR 300 HA 0.09 0.24 1.04 -0.75 4.39 5.01 2inuB1 THR 300 HB 0.06 -0.01 -0.06 -0.04 4.32 4.27 2inuB1 THR 300 HG23 0.04 -0.01 0.06 -0.04 1.22 1.27 2inuB1 GLY 301 H 0.07 0.63 0.02 -0.55 8.43 8.61 2inuB1 GLY 301 HA2 0.04 0.27 0.17 -0.51 4.01 3.98 2inuB1 GLY 301 HA3 0.03 0.01 0.41 -0.51 4.01 3.95 2inuB1 CYS 302 H 0.05 0.01 -0.25 -0.55 8.50 7.77 2inuB1 CYS 302 HA -0.04 0.17 0.83 -0.75 4.58 4.79 2inuB1 CYS 302 HB2 -0.22 -0.07 -0.05 -0.04 2.97 2.59 2inuB1 CYS 302 HB3 -0.28 0.13 -0.00 -0.04 2.97 2.77 2inuB1 ASN 303 H -0.04 0.67 0.37 -0.55 8.53 8.98 2inuB1 ASN 303 HA 0.01 0.25 1.09 -0.75 4.76 5.37 2inuB1 ASN 303 HB2 -0.01 -0.01 0.08 -0.04 2.88 2.89 2inuB1 ASN 303 HB3 0.00 -0.00 0.06 -0.04 2.79 2.81 2inuB1 ASN 303 HD21 -0.00 0.05 -0.04 -0.04 7.03 7.00 2inuB1 ASN 303 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.65 2inuB1 ARG 304 H 0.02 0.59 0.18 -0.55 8.46 8.70 2inuB1 ARG 304 HA 0.02 0.46 0.44 -0.75 4.34 4.50 2inuB1 ARG 304 HB2 -0.01 0.02 0.01 -0.04 1.90 1.88 2inuB1 ARG 304 HB3 0.00 -0.02 0.30 -0.04 1.80 2.04 2inuB1 ARG 304 HG2 0.00 -0.01 0.07 -0.04 1.67 1.70 2inuB1 ARG 304 HG3 0.01 0.07 0.09 -0.04 1.67 1.79 2inuB1 ARG 304 HD2 -0.01 -0.01 -0.22 -0.04 3.22 2.94 2inuB1 ARG 304 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.14 2inuB1 CYS 305 H 0.04 0.03 -0.26 -0.55 8.50 7.76 2inuB1 CYS 305 HA 0.00 0.16 0.84 -0.75 4.58 4.82 2inuB1 CYS 305 HB2 0.05 -0.04 -0.17 -0.04 2.97 2.77 2inuB1 CYS 305 HB3 -0.06 0.08 0.01 -0.04 2.97 2.96 2inuB1 SER 306 H 0.08 0.76 0.30 -0.55 8.46 9.05 2inuB1 SER 306 HA 0.09 0.20 1.03 -0.75 4.49 5.05 2inuB1 SER 306 HB2 0.04 0.02 -0.11 -0.04 3.95 3.86 2inuB1 SER 306 HB3 0.04 0.01 0.10 -0.04 3.93 4.04 2inuB1 VAL 307 H 0.05 0.94 0.37 -0.55 8.24 9.05 2inuB1 VAL 307 HA 0.03 0.29 1.03 -0.75 4.13 4.73 2inuB1 VAL 307 HB -0.03 -0.04 0.20 -0.04 2.12 2.21 2inuB1 VAL 307 HG13 -0.07 -0.00 -0.10 -0.04 0.97 0.75 2inuB1 VAL 307 HG23 -0.01 -0.02 -0.23 -0.04 0.95 0.65 2inuB1 THR 308 H 0.01 0.62 0.29 -0.55 8.28 8.64 2inuB1 THR 308 HA -0.01 0.45 1.05 -0.75 4.39 5.12 2inuB1 THR 308 HB 0.00 -0.03 -0.01 -0.04 4.32 4.24 2inuB1 THR 308 HG23 0.00 0.03 -0.06 -0.04 1.22 1.14 2inuB1 SER 309 H -0.01 0.38 0.22 -0.55 8.46 8.50 2inuB1 SER 309 HA -0.01 0.32 0.56 -0.75 4.49 4.60 2inuB1 SER 309 HB2 -0.01 0.02 0.16 -0.04 3.95 4.08 2inuB1 SER 309 HB3 -0.01 -0.01 0.29 -0.04 3.93 4.16 2inuB1 ASN 310 H -0.03 0.13 0.04 -0.55 8.53 8.13 2inuB1 ASN 310 HA -0.04 0.22 1.09 -0.75 4.76 5.27 2inuB1 ASN 310 HB2 -0.05 -0.05 -0.11 -0.04 2.88 2.63 2inuB1 ASN 310 HB3 -0.06 0.08 -0.03 -0.04 2.79 2.74 2inuB1 ASN 310 HD21 -0.02 0.41 -0.17 -0.04 7.03 7.20 2inuB1 ASN 310 HD22 -0.04 -0.07 -0.30 -0.04 7.74 7.29 2inuB1 ARG 311 H -0.05 0.68 0.35 -0.55 8.46 8.88 2inuB1 ARG 311 HA 0.01 0.12 1.04 -0.75 4.34 4.76 2inuB1 ARG 311 HB2 -0.04 -0.02 0.03 -0.04 1.90 1.83 2inuB1 ARG 311 HB3 -0.03 -0.03 0.29 -0.04 1.80 1.99 2inuB1 ARG 311 HG2 -0.07 0.04 0.02 -0.04 1.67 1.62 2inuB1 ARG 311 HG3 -0.07 -0.04 -0.02 -0.04 1.67 1.50 2inuB1 ARG 311 HD2 0.02 -0.06 -0.14 -0.04 3.22 3.00 2inuB1 ARG 311 HD3 -0.01 0.09 -0.64 -0.04 3.22 2.62 2inuB1 LEU 312 H -0.01 0.82 0.38 -0.55 8.37 9.01 2inuB1 LEU 312 HA -0.07 0.33 1.16 -0.75 4.35 5.02 2inuB1 LEU 312 HB2 -0.08 0.01 0.12 -0.04 1.64 1.65 2inuB1 LEU 312 HB3 -0.08 0.01 -0.06 -0.04 1.64 1.48 2inuB1 LEU 312 HG -0.09 0.04 -0.09 -0.04 1.64 1.45 2inuB1 LEU 312 HD13 -0.08 -0.05 -0.41 -0.04 0.93 0.35 2inuB1 LEU 312 HD23 -0.10 -0.01 -0.10 -0.04 0.89 0.65 2inuB1 GLN 313 H -0.08 0.55 0.23 -0.55 8.47 8.63 2inuB1 GLN 313 HA -0.05 0.32 0.99 -0.75 4.36 4.88 2inuB1 GLN 313 HB2 -0.02 -0.03 -0.10 -0.04 2.15 1.96 2inuB1 GLN 313 HB3 -0.04 -0.07 0.22 -0.04 2.02 2.08 2inuB1 GLN 313 HG2 -0.15 0.03 -0.17 -0.04 2.40 2.07 2inuB1 GLN 313 HG3 -0.02 0.03 0.03 -0.04 2.39 2.39 2inuB1 GLN 313 HE21 0.02 -0.04 -0.05 -0.04 6.97 6.86 2inuB1 GLN 313 HE22 0.04 0.02 -0.07 -0.04 7.69 7.64 2inuB1 GLY 314 H -0.09 0.56 0.30 -0.55 8.43 8.65 2inuB1 GLY 314 HA2 -0.36 0.14 0.85 -0.51 4.01 4.13 2inuB1 GLY 314 HA3 -0.14 0.07 0.24 -0.51 4.01 3.67 2inuB1 PHE 315 H -0.49 0.19 0.13 -0.55 8.34 7.61 2inuB1 PHE 315 HA -0.22 0.40 0.94 -0.75 4.62 4.99 2inuB1 PHE 315 HB2 -1.08 0.06 0.05 -0.04 3.15 2.14 2inuB1 PHE 315 HB3 -0.36 -0.10 0.21 -0.04 3.06 2.77 2inuB1 PHE 315 HD2 -0.18 0.13 -0.23 -0.04 7.28 6.96 2inuB1 PHE 315 HE2 -0.03 0.03 -0.09 -0.04 7.38 7.25 2inuB1 PHE 315 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.24 2inuB1 TYR 316 H -0.09 0.09 -0.03 -0.55 8.29 7.71 2inuB1 TYR 316 HA 0.07 0.18 0.85 -0.75 4.56 4.91 2inuB1 TYR 316 HB2 -0.00 0.24 -0.06 -0.04 3.06 3.20 2inuB1 TYR 316 HB3 0.01 -0.10 0.16 -0.04 2.98 3.01 2inuB1 TYR 316 HD2 0.02 0.16 -0.01 -0.04 7.15 7.28 2inuB1 TYR 316 HE2 0.03 0.24 -0.05 -0.04 6.85 7.03 2inuB1 PRO 317 HA 0.18 -0.02 0.26 -0.51 4.44 4.36 2inuB1 PRO 317 HB2 0.01 -0.04 -0.12 -0.04 2.28 2.09 2inuB1 PRO 317 HB3 0.16 0.05 -0.12 -0.04 2.02 2.07 2inuB1 PRO 317 HG2 0.09 0.12 -0.34 -0.04 2.03 1.86 2inuB1 PRO 317 HG3 0.16 -0.04 -0.24 -0.04 2.03 1.86 2inuB1 PRO 317 HD2 0.18 0.07 0.20 -0.04 3.68 4.09 2inuB1 PRO 317 HD3 0.18 0.16 0.02 -0.04 3.65 3.97 2inuB1 GLY 318 H 0.26 0.33 0.03 -0.55 8.43 8.50 2inuB1 GLY 318 HA2 0.29 0.20 0.12 -0.51 4.01 4.11 2inuB1 GLY 318 HA3 0.27 -0.06 0.15 -0.51 4.01 3.85 2inuB1 LEU 320 HA -0.08 -0.04 0.51 -0.75 4.35 3.98 2inuB1 LEU 320 HB2 -0.03 -0.01 0.10 -0.04 1.64 1.66 2inuB1 LEU 320 HB3 0.00 -0.09 0.13 -0.04 1.64 1.64 2inuB1 LEU 320 HG -0.16 -0.03 0.01 -0.04 1.64 1.42 2inuB1 LEU 320 HD13 -0.10 -0.01 -0.08 -0.04 0.93 0.70 2inuB1 LEU 320 HD23 -0.15 0.01 -0.27 -0.04 0.89 0.44 2inuB1 ARG 321 H -0.07 0.68 0.42 -0.55 8.46 8.93 2inuB1 ARG 321 HA 0.09 0.29 1.21 -0.75 4.34 5.17 2inuB1 ARG 321 HB2 0.04 -0.11 0.16 -0.04 1.90 1.94 2inuB1 ARG 321 HB3 0.10 -0.06 -0.04 -0.04 1.80 1.76 2inuB1 ARG 321 HG2 0.23 0.04 -0.31 -0.04 1.67 1.59 2inuB1 ARG 321 HG3 0.08 0.13 -0.38 -0.04 1.67 1.46 2inuB1 ARG 321 HD2 0.05 -0.13 -0.08 -0.04 3.22 3.03 2inuB1 ARG 321 HD3 0.24 -0.07 -0.09 -0.04 3.22 3.25 2inuB1 LEU 322 H 0.10 0.88 0.33 -0.55 8.37 9.14 2inuB1 LEU 322 HA 0.11 0.12 0.97 -0.75 4.35 4.79 2inuB1 LEU 322 HB2 0.03 0.07 0.18 -0.04 1.64 1.89 2inuB1 LEU 322 HB3 0.07 -0.09 0.13 -0.04 1.64 1.70 2inuB1 LEU 322 HG 0.18 -0.01 -0.01 -0.04 1.64 1.76 2inuB1 LEU 322 HD13 -0.15 0.06 -0.32 -0.04 0.93 0.49 2inuB1 LEU 322 HD23 0.07 -0.01 -0.18 -0.04 0.89 0.73 2inuB1 LEU 323 H 0.12 0.71 0.26 -0.55 8.37 8.91 2inuB1 LEU 323 HA 0.12 0.13 0.99 -0.75 4.35 4.83 2inuB1 LEU 323 HB2 0.08 0.04 0.03 -0.04 1.64 1.75 2inuB1 LEU 323 HB3 0.08 -0.08 0.10 -0.04 1.64 1.70 2inuB1 LEU 323 HG 0.10 -0.04 -0.27 -0.04 1.64 1.38 2inuB1 LEU 323 HD13 0.05 0.02 -0.10 -0.04 0.93 0.86 2inuB1 LEU 323 HD23 0.09 0.03 -0.12 -0.04 0.89 0.84 2inuB1 ASN 324 H 0.07 0.14 0.17 -0.55 8.53 8.37 2inuB1 ASN 324 HA 0.04 0.02 0.37 -0.75 4.76 4.43 2inuB1 ASN 324 HB2 0.05 0.02 -0.05 -0.04 2.88 2.85 2inuB1 ASN 324 HB3 0.03 0.05 0.14 -0.04 2.79 2.97 2inuB1 ASN 324 HD21 0.04 0.06 0.03 -0.04 7.03 7.12 2inuB1 ASN 324 HD22 0.05 -0.01 0.13 -0.04 7.74 7.87 2inuB1 GLY 325 H 0.04 0.07 -0.14 -0.55 8.43 7.86 2inuB1 GLY 325 HA2 0.03 -0.03 0.24 -0.51 4.01 3.74 2inuB1 GLY 325 HA3 0.03 0.01 0.31 -0.51 4.01 3.84 2inuB1 CYS 326 H 0.06 0.40 0.11 -0.55 8.50 8.52 2inuB1 CYS 326 HA 0.05 0.23 0.68 -0.75 4.58 4.78 2inuB1 CYS 326 HB2 0.10 -0.07 0.03 -0.04 2.97 2.99 2inuB1 CYS 326 HB3 0.13 0.07 0.00 -0.04 2.97 3.14 2inuB1 LYS 327 H 0.03 0.37 0.26 -0.55 8.42 8.53 2inuB1 LYS 327 HA 0.03 0.27 1.18 -0.75 4.32 5.05 2inuB1 LYS 327 HB2 0.02 -0.01 0.03 -0.04 1.87 1.87 2inuB1 LYS 327 HB3 0.02 0.00 0.08 -0.04 1.79 1.85 2inuB1 LYS 327 HG2 0.02 -0.14 -0.31 -0.04 1.46 0.99 2inuB1 LYS 327 HG3 0.02 0.18 -0.07 -0.04 1.46 1.55 2inuB1 LYS 327 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.58 2inuB1 LYS 327 HD3 0.01 0.03 -0.04 -0.04 1.68 1.64 2inuB1 LYS 327 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2inuB1 LYS 327 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 2inuB1 GLU 328 H 0.03 0.64 0.19 -0.55 8.60 8.91 2inuB1 GLU 328 HA 0.02 0.40 0.29 -0.75 4.29 4.24 2inuB1 GLU 328 HB2 0.02 -0.03 -0.11 -0.04 2.09 1.93 2inuB1 GLU 328 HB3 0.02 0.03 0.23 -0.04 1.99 2.22 2inuB1 GLU 328 HG2 0.01 0.06 0.06 -0.04 2.34 2.44 2inuB1 GLU 328 HG3 0.02 -0.03 -0.01 -0.04 2.34 2.28 2inuB1 ASN 329 H 0.05 0.05 -0.21 -0.55 8.53 7.88 2inuB1 ASN 329 HA 0.06 0.30 0.93 -0.75 4.76 5.31 2inuB1 ASN 329 HB2 0.11 -0.05 -0.15 -0.04 2.88 2.74 2inuB1 ASN 329 HB3 0.16 0.08 -0.15 -0.04 2.79 2.85 2inuB1 ASN 329 HD21 0.09 0.24 -0.16 -0.04 7.03 7.15 2inuB1 ASN 329 HD22 0.10 -0.04 -0.41 -0.04 7.74 7.35 2inuB1 LEU 330 H 0.07 0.63 0.33 -0.55 8.37 8.86 2inuB1 LEU 330 HA 0.03 0.19 1.01 -0.75 4.35 4.83 2inuB1 LEU 330 HB2 0.03 0.02 0.01 -0.04 1.64 1.66 2inuB1 LEU 330 HB3 0.04 -0.00 0.21 -0.04 1.64 1.85 2inuB1 LEU 330 HG 0.02 -0.04 -0.27 -0.04 1.64 1.31 2inuB1 LEU 330 HD13 0.02 0.04 -0.04 -0.04 0.93 0.91 2inuB1 LEU 330 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 2inuB1 ILE 331 H 0.02 0.76 0.25 -0.55 8.25 8.73 2inuB1 ILE 331 HA 0.00 0.27 0.98 -0.75 4.18 4.67 2inuB1 ILE 331 HB 0.02 -0.05 0.17 -0.04 1.89 1.98 2inuB1 ILE 331 HG12 -0.03 0.03 -0.19 -0.04 1.49 1.26 2inuB1 ILE 331 HG13 0.02 -0.11 -0.54 -0.04 1.21 0.54 2inuB1 ILE 331 HG23 -0.03 0.00 -0.09 -0.04 0.93 0.77 2inuB1 ILE 331 HD13 -0.01 -0.01 -0.21 -0.04 0.88 0.62 2inuB1 THR 332 H -0.00 0.60 0.31 -0.55 8.28 8.64 2inuB1 THR 332 HA 0.01 0.37 0.96 -0.75 4.39 4.97 2inuB1 THR 332 HB 0.01 -0.03 -0.27 -0.04 4.32 3.99 2inuB1 THR 332 HG23 0.01 -0.02 -0.16 -0.04 1.22 1.01 2inuB1 ALA 333 H 0.00 0.43 0.25 -0.55 8.40 8.53 2inuB1 ALA 333 HA -0.00 0.35 0.57 -0.75 4.34 4.50 2inuB1 ALA 333 HB3 0.00 -0.01 0.16 -0.04 1.41 1.52 2inuB1 ASN 334 H -0.05 0.12 -0.11 -0.55 8.53 7.95 2inuB1 ASN 334 HA -0.03 0.17 1.06 -0.75 4.76 5.21 2inuB1 ASN 334 HB2 -0.12 -0.04 -0.10 -0.04 2.88 2.58 2inuB1 ASN 334 HB3 -0.10 0.07 -0.12 -0.04 2.79 2.60 2inuB1 ASN 334 HD21 -0.03 0.50 -0.00 -0.04 7.03 7.45 2inuB1 ASN 334 HD22 -0.05 -0.08 -0.22 -0.04 7.74 7.34 2inuB1 HIS 335 H 0.02 0.71 0.40 -0.55 8.41 9.00 2inuB1 HIS 335 HA -0.12 0.13 1.07 -0.75 4.63 4.95 2inuB1 HIS 335 HB2 -0.05 -0.01 0.11 -0.04 3.26 3.27 2inuB1 HIS 335 HB3 -0.06 -0.05 0.30 -0.04 3.20 3.35 2inuB1 HIS 335 HD2 -0.06 0.01 -0.35 -0.04 6.97 6.53 2inuB1 HIS 335 HE1 0.01 -0.04 -0.07 -0.04 7.75 7.60 2inuB1 ILE 336 H -0.51 0.74 0.31 -0.55 8.25 8.24 2inuB1 ILE 336 HA -0.13 0.18 0.99 -0.75 4.18 4.47 2inuB1 ILE 336 HB -0.97 -0.04 0.07 -0.04 1.89 0.91 2inuB1 ILE 336 HG12 -0.26 0.04 -0.25 -0.04 1.49 0.98 2inuB1 ILE 336 HG13 -0.39 -0.13 -0.59 -0.04 1.21 0.06 2inuB1 ILE 336 HG23 -0.15 0.00 -0.18 -0.04 0.93 0.56 2inuB1 ILE 336 HD13 -0.70 -0.00 -0.18 -0.04 0.88 -0.04 2inuB1 ARG 337 H 0.00 0.68 0.29 -0.55 8.46 8.88 2inuB1 ARG 337 HA 0.04 0.24 1.20 -0.75 4.34 5.06 2inuB1 ARG 337 HB2 0.18 -0.06 0.04 -0.04 1.90 2.01 2inuB1 ARG 337 HB3 0.10 0.10 0.20 -0.04 1.80 2.17 2inuB1 ARG 337 HG2 0.05 -0.07 -0.04 -0.04 1.67 1.56 2inuB1 ARG 337 HG3 0.02 -0.07 -0.15 -0.04 1.67 1.43 2inuB1 ARG 337 HD2 0.01 0.08 -0.52 -0.04 3.22 2.75 2inuB1 ARG 337 HD3 0.06 0.13 0.05 -0.04 3.22 3.42 2inuB1 ARG 338 H 0.06 0.42 0.28 -0.55 8.46 8.66 2inuB1 ARG 338 HA -0.01 0.24 0.90 -0.75 4.34 4.72 2inuB1 ARG 338 HB2 0.12 0.01 -0.07 -0.04 1.90 1.91 2inuB1 ARG 338 HB3 0.17 -0.08 0.07 -0.04 1.80 1.92 2inuB1 ARG 338 HG2 0.20 -0.07 -0.20 -0.04 1.67 1.55 2inuB1 ARG 338 HG3 -0.37 -0.05 -0.42 -0.04 1.67 0.79 2inuB1 ARG 338 HD2 0.01 0.08 -0.15 -0.04 3.22 3.12 2inuB1 ARG 338 HD3 0.10 0.08 -0.41 -0.04 3.22 2.95 2inuB1 THR 339 H 0.03 0.61 0.32 -0.55 8.28 8.69 2inuB1 THR 339 HA -0.17 0.22 0.60 -0.75 4.39 4.28 2inuB1 THR 339 HB 0.00 -0.02 -0.16 -0.04 4.32 4.11 2inuB1 THR 339 HG23 0.20 0.04 -0.17 -0.04 1.22 1.25 2inuB1 ASN 340 H -0.07 0.17 0.23 -0.55 8.53 8.31 2inuB1 ASN 340 HA -0.11 0.24 0.92 -0.75 4.76 5.05 2inuB1 ASN 340 HB2 -0.11 0.05 0.10 -0.04 2.88 2.87 2inuB1 ASN 340 HB3 -0.07 -0.04 0.10 -0.04 2.79 2.74 2inuB1 ASN 340 HD21 -0.06 -0.05 -0.03 -0.04 7.03 6.86 2inuB1 ASN 340 HD22 -0.08 0.07 -0.05 -0.04 7.74 7.64 2inuB1 GLU 341 H -0.34 0.18 0.22 -0.55 8.60 8.11 2inuB1 GLU 341 HA -2.42 -0.01 0.40 -0.75 4.29 1.51 2inuB1 GLU 341 HB2 -0.29 0.11 0.15 -0.04 2.09 2.02 2inuB1 GLU 341 HB3 -0.17 -0.06 0.16 -0.04 1.99 1.88 2inuB1 GLU 341 HG2 0.10 0.22 -0.41 -0.04 2.34 2.21 2inuB1 GLU 341 HG3 -0.08 -0.07 -0.53 -0.04 2.34 1.62 2inuB1 GLY 342 H -0.52 0.05 0.18 -0.55 8.43 7.60 2inuB1 GLY 342 HA2 -0.09 0.21 0.82 -0.51 4.01 4.44 2inuB1 GLY 342 HA3 -0.05 0.02 0.29 -0.51 4.01 3.76 2inuB1 TYR 343 H 0.17 0.05 0.01 -0.55 8.29 7.96 2inuB1 TYR 343 HA 0.06 0.22 0.75 -0.75 4.56 4.84 2inuB1 TYR 343 HB2 0.17 -0.02 0.05 -0.04 3.06 3.22 2inuB1 TYR 343 HB3 0.32 -0.03 0.14 -0.04 2.98 3.37 2inuB1 TYR 343 HD2 0.34 0.00 -0.02 -0.04 7.15 7.43 2inuB1 TYR 343 HE2 0.17 0.03 -0.07 -0.04 6.85 6.93 2inuB1 PRO 344 HA -0.07 0.01 0.34 -0.51 4.44 4.21 2inuB1 PRO 344 HB2 -0.24 0.06 0.10 -0.04 2.28 2.17 2inuB1 PRO 344 HB3 -0.11 0.01 0.05 -0.04 2.02 1.93 2inuB1 PRO 344 HG2 -0.07 0.02 0.11 -0.04 2.03 2.05 2inuB1 PRO 344 HG3 -0.05 0.03 0.09 -0.04 2.03 2.06 2inuB1 PRO 344 HD2 -0.10 0.07 0.26 -0.04 3.68 3.86 2inuB1 PRO 344 HD3 0.03 0.55 0.38 -0.04 3.65 4.57 2inuB1 PRO 345 HA -0.31 0.05 0.42 -0.51 4.44 4.09 2inuB1 PRO 345 HB2 -0.80 0.01 -0.04 -0.04 2.28 1.41 2inuB1 PRO 345 HB3 -0.51 0.02 0.05 -0.04 2.02 1.54 2inuB1 PRO 345 HG2 -0.59 0.06 0.02 -0.04 2.03 1.47 2inuB1 PRO 345 HG3 -0.35 0.06 0.07 -0.04 2.03 1.77 2inuB1 PRO 345 HD2 -1.06 0.01 -0.24 -0.04 3.68 2.35 2inuB1 PRO 345 HD3 -0.49 0.10 0.06 -0.04 3.65 3.28 2inuB1 PHE 346 H -0.02 0.45 -0.36 -0.55 8.34 7.85 2inuB1 PHE 346 HA 0.09 0.20 0.85 -0.75 4.62 5.01 2inuB1 PHE 346 HB2 0.19 0.00 0.02 -0.04 3.15 3.32 2inuB1 PHE 346 HB3 0.20 -0.02 0.13 -0.04 3.06 3.33 2inuB1 PHE 346 HD2 0.33 0.02 -0.02 -0.04 7.28 7.56 2inuB1 PHE 346 HE2 0.33 0.08 -0.04 -0.04 7.38 7.70 2inuB1 PHE 346 HZ 0.15 -0.04 -0.05 -0.04 7.32 7.34 2inuB1 ILE 347 H 0.01 0.48 -0.12 -0.55 8.25 8.07 2inuB1 ILE 347 HA 0.05 0.00 0.46 -0.75 4.18 3.94 2inuB1 ILE 347 HB -0.02 0.09 0.09 -0.04 1.89 2.01 2inuB1 ILE 347 HG12 -0.03 0.10 -0.24 -0.04 1.49 1.28 2inuB1 ILE 347 HG13 0.01 -0.03 -0.58 -0.04 1.21 0.57 2inuB1 ILE 347 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.75 2inuB1 ILE 347 HD13 -0.03 -0.00 -0.14 -0.04 0.88 0.67 2inuB1 GLY 348 H 0.05 0.12 0.19 -0.55 8.43 8.23 2inuB1 GLY 348 HA2 0.03 -0.04 0.33 -0.51 4.01 3.82 2inuB1 GLY 348 HA3 0.02 0.13 0.58 -0.51 4.01 4.24 2inuB1 ARG 349 H 0.13 0.38 -0.17 -0.55 8.46 8.26 2inuB1 ARG 349 HA 0.04 0.09 0.88 -0.75 4.34 4.60 2inuB1 ARG 349 HB2 0.12 -0.00 -0.02 -0.04 1.90 1.96 2inuB1 ARG 349 HB3 0.22 0.12 0.12 -0.04 1.80 2.22 2inuB1 ARG 349 HG2 0.09 0.01 -0.07 -0.04 1.67 1.65 2inuB1 ARG 349 HG3 0.00 -0.03 0.08 -0.04 1.67 1.68 2inuB1 ARG 349 HD2 0.05 -0.01 0.01 -0.04 3.22 3.22 2inuB1 ARG 349 HD3 0.06 -0.05 0.01 -0.04 3.22 3.20 2inuB1 GLY 350 H -0.05 0.11 0.16 -0.55 8.43 8.10 2inuB1 GLY 350 HA2 -0.19 0.29 0.97 -0.51 4.01 4.58 2inuB1 GLY 350 HA3 -0.09 -0.07 0.37 -0.51 4.01 3.71 2inuB1 ASN 351 H -0.29 0.11 0.23 -0.55 8.53 8.04 2inuB1 ASN 351 HA -0.31 0.31 0.94 -0.75 4.76 4.95 2inuB1 ASN 351 HB2 -0.25 0.06 0.28 -0.04 2.88 2.93 2inuB1 ASN 351 HB3 -0.66 0.07 0.07 -0.04 2.79 2.23 2inuB1 ASN 351 HD21 -0.06 0.20 0.06 -0.04 7.03 7.19 2inuB1 ASN 351 HD22 -0.09 0.36 0.18 -0.04 7.74 8.15 2inuB1 GLY 352 H -0.13 0.02 0.03 -0.55 8.43 7.80 2inuB1 GLY 352 HA2 -0.07 -0.01 0.30 -0.51 4.01 3.72 2inuB1 GLY 352 HA3 -0.10 0.14 0.47 -0.51 4.01 4.01 2inuB1 LEU 353 H -0.13 0.04 -0.30 -0.55 8.37 7.43 2inuB1 LEU 353 HA -0.11 0.15 0.90 -0.75 4.35 4.54 2inuB1 LEU 353 HB2 -0.19 0.05 -0.02 -0.04 1.64 1.44 2inuB1 LEU 353 HB3 -0.26 -0.02 0.02 -0.04 1.64 1.34 2inuB1 LEU 353 HG -0.33 0.12 -0.18 -0.04 1.64 1.21 2inuB1 LEU 353 HD13 -1.13 0.04 -0.12 -0.04 0.93 -0.32 2inuB1 LEU 353 HD23 -0.40 -0.00 -0.06 -0.04 0.89 0.39 2inuB1 ASP 354 H 0.03 0.10 0.15 -0.55 8.40 8.13 2inuB1 ASP 354 HA 0.05 0.27 0.92 -0.75 4.63 5.12 2inuB1 ASP 354 HB2 0.06 0.09 -0.07 -0.04 2.71 2.74 2inuB1 ASP 354 HB3 0.04 0.05 -0.05 -0.04 2.70 2.69 2inuB1 ASP 355 H 0.09 0.52 0.27 -0.55 8.40 8.73 2inuB1 ASP 355 HA 0.15 0.08 0.48 -0.75 4.63 4.59 2inuB1 ASP 355 HB2 0.09 0.28 0.04 -0.04 2.71 3.08 2inuB1 ASP 355 HB3 0.10 -0.10 0.12 -0.04 2.70 2.77 2inuB1 LEU 356 H 0.11 0.06 -0.57 -0.55 8.37 7.41 2inuB1 LEU 356 HA 0.06 0.20 0.77 -0.75 4.35 4.63 2inuB1 LEU 356 HB2 0.08 -0.03 -0.02 -0.04 1.64 1.62 2inuB1 LEU 356 HB3 0.06 0.00 0.07 -0.04 1.64 1.73 2inuB1 LEU 356 HG 0.05 0.03 -0.10 -0.04 1.64 1.58 2inuB1 LEU 356 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.89 2inuB1 LEU 356 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 2inuB1 TYR 357 H 0.23 0.38 -0.14 -0.55 8.29 8.20 2inuB1 TYR 357 HA 0.13 0.01 0.40 -0.75 4.56 4.34 2inuB1 TYR 357 HB2 0.04 -0.12 0.11 -0.04 3.06 3.05 2inuB1 TYR 357 HB3 0.06 0.07 -0.03 -0.04 2.98 3.04 2inuB1 TYR 357 HD2 0.01 0.04 -0.12 -0.04 7.15 7.03 2inuB1 TYR 357 HE2 -0.20 0.00 -0.07 -0.04 6.85 6.54 2inuB1 GLY 358 H 0.18 -0.03 -0.46 -0.55 8.43 7.57 2inuB1 GLY 358 HA2 0.07 0.44 0.23 -0.51 4.01 4.24 2inuB1 GLY 358 HA3 0.05 0.11 0.35 -0.51 4.01 4.01 2inuB1 VAL 359 H 0.11 0.43 0.31 -0.55 8.24 8.54 2inuB1 VAL 359 HA 0.19 -0.07 0.49 -0.75 4.13 3.98 2inuB1 VAL 359 HB 0.31 0.11 0.18 -0.04 2.12 2.67 2inuB1 VAL 359 HG13 0.17 -0.00 -0.11 -0.04 0.97 0.98 2inuB1 VAL 359 HG23 0.27 0.01 0.01 -0.04 0.95 1.20 2inuB1 VAL 360 H 0.14 0.54 0.12 -0.55 8.24 8.49 2inuB1 VAL 360 HA 0.11 0.40 0.97 -0.75 4.13 4.85 2inuB1 VAL 360 HB 0.17 -0.05 0.16 -0.04 2.12 2.36 2inuB1 VAL 360 HG13 0.06 -0.02 -0.20 -0.04 0.97 0.76 2inuB1 VAL 360 HG23 0.25 -0.01 -0.14 -0.04 0.95 1.01 2inuB1 HIS 361 H 0.12 0.79 0.27 -0.55 8.41 9.04 2inuB1 HIS 361 HA -0.13 0.21 1.06 -0.75 4.63 5.01 2inuB1 HIS 361 HB2 -0.34 0.21 -0.07 -0.04 3.26 3.02 2inuB1 HIS 361 HB3 -0.09 -0.05 0.16 -0.04 3.20 3.18 2inuB1 HIS 361 HD2 -0.98 0.28 0.12 -0.04 6.97 6.36 2inuB1 HIS 361 HE1 -0.09 -0.10 -0.08 -0.04 7.75 7.43 2inuB1 ILE 362 H -0.28 0.77 0.45 -0.55 8.25 8.64 2inuB1 ILE 362 HA -0.02 0.17 1.18 -0.75 4.18 4.75 2inuB1 ILE 362 HB -0.08 -0.06 0.16 -0.04 1.89 1.87 2inuB1 ILE 362 HG12 -0.04 0.05 -0.30 -0.04 1.49 1.16 2inuB1 ILE 362 HG13 -0.02 -0.02 -0.16 -0.04 1.21 0.97 2inuB1 ILE 362 HG23 -0.01 -0.02 -0.15 -0.04 0.93 0.71 2inuB1 ILE 362 HD13 0.00 0.03 -0.26 -0.04 0.88 0.61 2inuB1 ALA 363 H 0.01 0.63 0.26 -0.55 8.40 8.76 2inuB1 ALA 363 HA -0.05 0.11 0.89 -0.75 4.34 4.53 2inuB1 ALA 363 HB3 0.04 -0.01 0.14 -0.04 1.41 1.54 2inuB1 GLY 364 H -0.01 0.61 0.21 -0.55 8.43 8.69 2inuB1 GLY 364 HA2 0.02 -0.07 0.28 -0.51 4.01 3.73 2inuB1 GLY 364 HA3 0.03 0.51 0.56 -0.51 4.01 4.59 2inuB1 ASP 365 H 0.02 0.26 0.16 -0.55 8.40 8.29 2inuB1 ASP 365 HA 0.01 0.22 1.21 -0.75 4.63 5.32 2inuB1 ASP 365 HB2 0.02 0.01 0.05 -0.04 2.71 2.74 2inuB1 ASP 365 HB3 0.02 0.18 0.21 -0.04 2.70 3.07 2inuB1 ASN 366 H 0.02 0.69 0.23 -0.55 8.53 8.92 2inuB1 ASN 366 HA 0.02 0.26 0.20 -0.75 4.76 4.48 2inuB1 ASN 366 HB2 0.02 -0.06 -0.21 -0.04 2.88 2.59 2inuB1 ASN 366 HB3 0.01 0.02 0.25 -0.04 2.79 3.04 2inuB1 ASN 366 HD21 0.01 0.00 -0.03 -0.04 7.03 6.97 2inuB1 ASN 366 HD22 0.02 -0.07 -0.11 -0.04 7.74 7.53 2inuB1 ASN 367 H 0.02 0.03 -0.32 -0.55 8.53 7.71 2inuB1 ASN 367 HA 0.03 0.16 0.71 -0.75 4.76 4.91 2inuB1 ASN 367 HB2 0.02 -0.05 -0.08 -0.04 2.88 2.73 2inuB1 ASN 367 HB3 0.03 0.10 -0.07 -0.04 2.79 2.81 2inuB1 ASN 367 HD21 0.03 0.40 -0.15 -0.04 7.03 7.27 2inuB1 ASN 367 HD22 0.02 -0.04 -0.33 -0.04 7.74 7.34 2inuB1 LEU 368 H 0.03 0.71 0.31 -0.55 8.37 8.87 2inuB1 LEU 368 HA 0.02 0.28 1.11 -0.75 4.35 5.01 2inuB1 LEU 368 HB2 0.02 0.02 -0.04 -0.04 1.64 1.60 2inuB1 LEU 368 HB3 0.02 -0.02 0.17 -0.04 1.64 1.77 2inuB1 LEU 368 HG 0.02 -0.03 -0.34 -0.04 1.64 1.25 2inuB1 LEU 368 HD13 0.01 0.04 -0.12 -0.04 0.93 0.82 2inuB1 LEU 368 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.79 2inuB1 ILE 369 H 0.02 0.59 0.26 -0.55 8.25 8.57 2inuB1 ILE 369 HA 0.03 0.36 1.00 -0.75 4.18 4.82 2inuB1 ILE 369 HB 0.03 -0.04 0.21 -0.04 1.89 2.05 2inuB1 ILE 369 HG12 0.03 0.01 -0.11 -0.04 1.49 1.37 2inuB1 ILE 369 HG13 0.03 0.00 -0.22 -0.04 1.21 0.98 2inuB1 ILE 369 HG23 0.11 0.00 -0.08 -0.04 0.93 0.91 2inuB1 ILE 369 HD13 0.01 -0.02 -0.21 -0.04 0.88 0.63 2inuB1 SER 370 H 0.03 0.57 0.37 -0.55 8.46 8.90 2inuB1 SER 370 HA 0.05 0.33 0.90 -0.75 4.49 5.01 2inuB1 SER 370 HB2 0.02 -0.01 0.09 -0.04 3.95 4.01 2inuB1 SER 370 HB3 0.02 -0.10 -0.17 -0.04 3.93 3.63 2inuB1 ASP 371 H 0.04 0.50 0.40 -0.55 8.40 8.80 2inuB1 ASP 371 HA 0.04 0.19 0.56 -0.75 4.63 4.66 2inuB1 ASP 371 HB2 0.02 -0.01 0.05 -0.04 2.71 2.74 2inuB1 ASP 371 HB3 0.02 -0.06 0.09 -0.04 2.70 2.71 2inuB1 ASN 372 H 0.09 0.21 0.03 -0.55 8.53 8.31 2inuB1 ASN 372 HA -0.04 0.17 0.98 -0.75 4.76 5.12 2inuB1 ASN 372 HB2 0.22 -0.04 -0.05 -0.04 2.88 2.97 2inuB1 ASN 372 HB3 -0.28 0.07 -0.04 -0.04 2.79 2.50 2inuB1 ASN 372 HD21 0.04 0.29 -0.03 -0.04 7.03 7.28 2inuB1 ASN 372 HD22 0.12 -0.06 -0.24 -0.04 7.74 7.53 2inuB1 LEU 373 H -0.19 0.55 0.35 -0.55 8.37 8.53 2inuB1 LEU 373 HA 0.05 0.19 1.09 -0.75 4.35 4.93 2inuB1 LEU 373 HB2 -0.02 -0.02 0.01 -0.04 1.64 1.57 2inuB1 LEU 373 HB3 -0.36 -0.05 0.19 -0.04 1.64 1.38 2inuB1 LEU 373 HG 0.14 -0.00 0.00 -0.04 1.64 1.74 2inuB1 LEU 373 HD13 0.13 -0.01 -0.05 -0.04 0.93 0.95 2inuB1 LEU 373 HD23 -0.17 0.02 -0.35 -0.04 0.89 0.35 2inuB1 PHE 374 H 0.19 0.95 0.36 -0.55 8.34 9.27 2inuB1 PHE 374 HA -0.14 0.36 1.09 -0.75 4.62 5.17 2inuB1 PHE 374 HB2 -0.17 -0.04 0.20 -0.04 3.15 3.10 2inuB1 PHE 374 HB3 -0.08 -0.02 -0.01 -0.04 3.06 2.91 2inuB1 PHE 374 HD2 -0.06 0.05 -0.17 -0.04 7.28 7.06 2inuB1 PHE 374 HE2 -0.03 0.01 -0.16 -0.04 7.38 7.16 2inuB1 PHE 374 HZ -0.03 -0.01 -0.14 -0.04 7.32 7.10 2inuB1 ALA 375 H -0.04 0.76 0.40 -0.55 8.40 8.97 2inuB1 ALA 375 HA 0.03 0.16 0.99 -0.75 4.34 4.76 2inuB1 ALA 375 HB3 0.08 -0.02 0.06 -0.04 1.41 1.49 2inuB1 TYR 376 H 0.15 0.89 0.37 -0.55 8.29 9.15 2inuB1 TYR 376 HA 0.04 0.37 1.13 -0.75 4.56 5.35 2inuB1 TYR 376 HB2 0.05 -0.03 -0.10 -0.04 3.06 2.94 2inuB1 TYR 376 HB3 0.01 -0.03 0.14 -0.04 2.98 3.07 2inuB1 TYR 376 HD2 0.05 -0.09 -0.19 -0.04 7.15 6.88 2inuB1 TYR 376 HE2 0.05 0.02 -0.15 -0.04 6.85 6.73 2inuB1 ASN 377 H -0.22 0.73 0.24 -0.55 8.53 8.73 2inuB1 ASN 377 HA 0.02 -0.01 0.89 -0.75 4.76 4.91 2inuB1 ASN 377 HB2 0.01 0.01 -0.13 -0.04 2.88 2.73 2inuB1 ASN 377 HB3 -0.03 0.03 0.19 -0.04 2.79 2.94 2inuB1 ASN 377 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.96 2inuB1 ASN 377 HD22 0.02 0.01 -0.05 -0.04 7.74 7.68 2inuB1 VAL 378 H -0.01 0.21 -0.01 -0.55 8.24 7.88 2inuB1 VAL 378 HA -0.10 0.18 0.77 -0.75 4.13 4.23 2inuB1 VAL 378 HB -0.11 -0.04 -0.14 -0.04 2.12 1.79 2inuB1 VAL 378 HG13 0.01 0.03 -0.27 -0.04 0.97 0.70 2inuB1 VAL 378 HG23 -0.52 -0.02 -0.51 -0.04 0.95 -0.14 2inuB1 PRO 379 HA 0.02 0.13 0.45 -0.51 4.44 4.53 2inuB1 PRO 379 HB2 0.01 -0.05 0.08 -0.04 2.28 2.28 2inuB1 PRO 379 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 2inuB1 PRO 379 HG2 -0.02 0.09 0.06 -0.04 2.03 2.12 2inuB1 PRO 379 HG3 -0.01 0.07 0.04 -0.04 2.03 2.09 2inuB1 PRO 379 HD2 -0.04 0.13 0.18 -0.04 3.68 3.92 2inuB1 PRO 379 HD3 -0.03 0.17 0.01 -0.04 3.65 3.76 2inuB1 PRO 380 HA 0.06 0.14 0.42 -0.51 4.44 4.55 2inuB1 PRO 380 HB2 0.03 -0.02 0.09 -0.04 2.28 2.33 2inuB1 PRO 380 HB3 0.04 0.05 0.11 -0.04 2.02 2.17 2inuB1 PRO 380 HG2 0.03 0.03 0.10 -0.04 2.03 2.15 2inuB1 PRO 380 HG3 0.05 0.09 0.11 -0.04 2.03 2.23 2inuB1 PRO 380 HD2 0.03 0.05 0.22 -0.04 3.68 3.94 2inuB1 PRO 380 HD3 0.04 0.19 0.20 -0.04 3.65 4.04 2inuB1 ALA 381 H 0.03 0.05 -0.39 -0.55 8.40 7.55 2inuB1 ALA 381 HA 0.03 0.10 0.36 -0.75 4.34 4.07 2inuB1 ALA 381 HB3 0.02 0.00 0.02 -0.04 1.41 1.41 2inuB1 ASN 382 H 0.03 0.68 -0.33 -0.55 8.53 8.37 2inuB1 ASN 382 HA 0.03 0.17 0.80 -0.75 4.76 5.00 2inuB1 ASN 382 HB2 0.02 0.04 0.02 -0.04 2.88 2.92 2inuB1 ASN 382 HB3 0.03 0.00 0.10 -0.04 2.79 2.88 2inuB1 ASN 382 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 2inuB1 ASN 382 HD22 0.02 0.02 0.04 -0.04 7.74 7.78 2inuB1 ILE 383 H 0.05 0.33 -0.37 -0.55 8.25 7.72 2inuB1 ILE 383 HA 0.10 -0.01 0.49 -0.75 4.18 4.01 2inuB1 ILE 383 HB 0.07 0.19 0.11 -0.04 1.89 2.22 2inuB1 ILE 383 HG12 0.20 -0.06 -0.19 -0.04 1.49 1.39 2inuB1 ILE 383 HG13 0.10 0.13 -0.25 -0.04 1.21 1.15 2inuB1 ILE 383 HG23 0.08 0.01 -0.30 -0.04 0.93 0.68 2inuB1 ILE 383 HD13 0.15 -0.00 -0.11 -0.04 0.88 0.87 2inuB1 ALA 384 H 0.08 0.12 0.16 -0.55 8.40 8.21 2inuB1 ALA 384 HA 0.04 0.11 0.71 -0.75 4.34 4.45 2inuB1 ALA 384 HB3 0.05 -0.01 0.10 -0.04 1.41 1.50 2inuB1 PRO 385 HA 0.03 0.02 0.39 -0.51 4.44 4.37 2inuB1 PRO 385 HB2 0.03 0.04 0.03 -0.04 2.28 2.34 2inuB1 PRO 385 HB3 0.02 0.05 0.06 -0.04 2.02 2.11 2inuB1 PRO 385 HG2 0.03 0.05 0.00 -0.04 2.03 2.07 2inuB1 PRO 385 HG3 0.03 0.03 -0.01 -0.04 2.03 2.04 2inuB1 PRO 385 HD2 0.04 0.12 0.31 -0.04 3.68 4.11 2inuB1 PRO 385 HD3 0.05 0.04 -1.02 -0.04 3.65 2.68 2inuB1 ALA 386 H 0.02 0.07 0.14 -0.55 8.40 8.08 2inuB1 ALA 386 HA 0.03 0.18 0.42 -0.75 4.34 4.22 2inuB1 ALA 386 HB3 0.02 0.00 0.10 -0.04 1.41 1.48 2inuB1 GLY 387 H 0.02 0.17 0.14 -0.55 8.43 8.22 2inuB1 GLY 387 HA2 0.02 -0.04 0.35 -0.51 4.01 3.83 2inuB1 GLY 387 HA3 0.02 0.08 0.57 -0.51 4.01 4.16 2inuB1 ALA 388 H 0.03 0.73 -0.52 -0.55 8.40 8.09 2inuB1 ALA 388 HA 0.02 0.02 0.32 -0.75 4.34 3.95 2inuB1 ALA 388 HB3 0.03 0.00 -0.10 -0.04 1.41 1.30 2inuB1 GLN 389 H 0.01 0.07 0.08 -0.55 8.47 8.08 2inuB1 GLN 389 HA -0.01 0.26 0.66 -0.75 4.36 4.51 2inuB1 GLN 389 HB2 -0.01 -0.08 0.07 -0.04 2.15 2.08 2inuB1 GLN 389 HB3 -0.03 -0.06 -0.13 -0.04 2.02 1.75 2inuB1 GLN 389 HG2 -0.01 0.17 -0.15 -0.04 2.40 2.36 2inuB1 GLN 389 HG3 -0.01 -0.01 -0.07 -0.04 2.39 2.27 2inuB1 GLN 389 HE21 -0.03 0.01 -0.07 -0.04 6.97 6.84 2inuB1 GLN 389 HE22 -0.01 0.01 -0.06 -0.04 7.69 7.58 2inuB1 PRO 390 HA -0.04 0.14 0.42 -0.51 4.44 4.45 2inuB1 PRO 390 HB2 -0.56 -0.05 -0.04 -0.04 2.28 1.58 2inuB1 PRO 390 HB3 -0.43 0.02 -0.04 -0.04 2.02 1.53 2inuB1 PRO 390 HG2 -0.02 -0.01 -0.04 -0.04 2.03 1.92 2inuB1 PRO 390 HG3 0.07 0.02 -0.07 -0.04 2.03 2.01 2inuB1 PRO 390 HD2 -0.06 0.27 0.24 -0.04 3.68 4.09 2inuB1 PRO 390 HD3 0.01 0.47 0.17 -0.04 3.65 4.26 2inuB1 THR 391 H -0.02 0.52 0.25 -0.55 8.28 8.48 2inuB1 THR 391 HA -0.07 0.33 0.90 -0.75 4.39 4.79 2inuB1 THR 391 HB 0.02 -0.05 0.00 -0.04 4.32 4.24 2inuB1 THR 391 HG23 -0.04 -0.02 -0.47 -0.04 1.22 0.65 2inuB1 GLN 392 H -0.14 0.55 0.12 -0.55 8.47 8.46 2inuB1 GLN 392 HA -0.08 -0.02 0.56 -0.75 4.36 4.07 2inuB1 GLN 392 HB2 -0.40 0.28 0.32 -0.04 2.15 2.30 2inuB1 GLN 392 HB3 -0.82 -0.04 0.02 -0.04 2.02 1.14 2inuB1 GLN 392 HG2 -0.24 0.04 -0.16 -0.04 2.40 2.00 2inuB1 GLN 392 HG3 -0.41 -0.03 -0.05 -0.04 2.39 1.86 2inuB1 GLN 392 HE21 -0.72 -0.03 -0.20 -0.04 6.97 5.99 2inuB1 GLN 392 HE22 -0.35 0.04 -0.26 -0.04 7.69 7.08 2inuB1 ILE 393 H -0.19 0.53 0.14 -0.55 8.25 8.19 2inuB1 ILE 393 HA -0.05 0.28 1.15 -0.75 4.18 4.81 2inuB1 ILE 393 HB -0.15 0.03 0.26 -0.04 1.89 1.99 2inuB1 ILE 393 HG12 -0.03 0.03 -0.10 -0.04 1.49 1.35 2inuB1 ILE 393 HG13 -0.65 -0.07 -0.26 -0.04 1.21 0.19 2inuB1 ILE 393 HG23 -0.04 -0.02 -0.17 -0.04 0.93 0.65 2inuB1 ILE 393 HD13 -0.13 -0.01 -0.08 -0.04 0.88 0.63 2inuB1 LEU 394 H -0.06 0.85 0.32 -0.55 8.37 8.94 2inuB1 LEU 394 HA -0.08 0.19 1.10 -0.75 4.35 4.80 2inuB1 LEU 394 HB2 -0.05 -0.01 -0.18 -0.04 1.64 1.36 2inuB1 LEU 394 HB3 -0.13 0.20 0.18 -0.04 1.64 1.84 2inuB1 LEU 394 HG -0.26 -0.18 -0.34 -0.04 1.64 0.81 2inuB1 LEU 394 HD13 -0.03 0.02 -0.10 -0.04 0.93 0.78 2inuB1 LEU 394 HD23 -0.06 0.10 0.01 -0.04 0.89 0.91 2inuB1 ILE 395 H -0.08 0.75 0.31 -0.55 8.25 8.67 2inuB1 ILE 395 HA -0.13 0.15 0.84 -0.75 4.18 4.29 2inuB1 ILE 395 HB -0.06 -0.07 0.31 -0.04 1.89 2.04 2inuB1 ILE 395 HG12 -0.06 0.05 -0.17 -0.04 1.49 1.27 2inuB1 ILE 395 HG13 -0.04 -0.04 -0.11 -0.04 1.21 0.98 2inuB1 ILE 395 HG23 -0.05 -0.02 -0.03 -0.04 0.93 0.79 2inuB1 ILE 395 HD13 -0.05 0.02 -0.16 -0.04 0.88 0.64 2inuB1 ALA 396 H -0.33 0.48 0.20 -0.55 8.40 8.21 2inuB1 ALA 396 HA -0.13 -0.03 0.43 -0.75 4.34 3.85 2inuB1 ALA 396 HB3 -0.36 0.01 0.05 -0.04 1.41 1.08 2inuB1 GLY 397 H -0.09 0.49 0.17 -0.55 8.43 8.46 2inuB1 GLY 397 HA2 -0.03 0.02 0.33 -0.51 4.01 3.81 2inuB1 GLY 397 HA3 -0.03 0.03 0.36 -0.51 4.01 3.86 2inuB1 GLY 398 H -0.02 0.17 0.02 -0.55 8.43 8.06 2inuB1 GLY 398 HA2 -0.00 -0.06 0.28 -0.51 4.01 3.72 2inuB1 GLY 398 HA3 -0.01 0.63 1.09 -0.51 4.01 5.21 2inuB1 ASP 399 H 0.01 0.14 0.17 -0.55 8.40 8.17 2inuB1 ASP 399 HA 0.02 0.32 1.13 -0.75 4.63 5.34 2inuB1 ASP 399 HB2 0.04 0.01 -0.02 -0.04 2.71 2.71 2inuB1 ASP 399 HB3 0.04 -0.04 0.11 -0.04 2.70 2.77 2inuB1 ALA 400 H 0.07 0.57 0.21 -0.55 8.40 8.70 2inuB1 ALA 400 HA 0.06 0.40 0.33 -0.75 4.34 4.38 2inuB1 ALA 400 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 2inuB1 ASN 401 H 0.01 0.05 -0.34 -0.55 8.53 7.71 2inuB1 ASN 401 HA 0.01 0.11 0.51 -0.75 4.76 4.64 2inuB1 ASN 401 HB2 -0.01 -0.05 -0.00 -0.04 2.88 2.77 2inuB1 ASN 401 HB3 -0.01 0.09 -0.02 -0.04 2.79 2.81 2inuB1 ASN 401 HD21 -0.01 0.63 0.16 -0.04 7.03 7.77 2inuB1 ASN 401 HD22 -0.01 -0.06 -0.20 -0.04 7.74 7.43 2inuB1 VAL 402 H 0.01 0.68 0.37 -0.55 8.24 8.74 2inuB1 VAL 402 HA 0.00 0.14 1.09 -0.75 4.13 4.61 2inuB1 VAL 402 HB 0.01 -0.02 0.14 -0.04 2.12 2.21 2inuB1 VAL 402 HG13 0.01 -0.03 -0.16 -0.04 0.97 0.75 2inuB1 VAL 402 HG23 0.01 0.05 -0.10 -0.04 0.95 0.86 2inuB1 VAL 403 H -0.00 0.97 0.38 -0.55 8.24 9.04 2inuB1 VAL 403 HA 0.01 0.36 1.07 -0.75 4.13 4.82 2inuB1 VAL 403 HB -0.02 -0.05 0.20 -0.04 2.12 2.20 2inuB1 VAL 403 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.83 2inuB1 VAL 403 HG23 -0.01 -0.02 -0.22 -0.04 0.95 0.66 2inuB1 ALA 404 H 0.02 0.46 0.21 -0.55 8.40 8.55 2inuB1 ALA 404 HA 0.01 0.43 1.06 -0.75 4.34 5.09 2inuB1 ALA 404 HB3 0.01 -0.02 -0.06 -0.04 1.41 1.31 2inuB1 LEU 405 H 0.02 0.37 0.16 -0.55 8.37 8.37 2inuB1 LEU 405 HA 0.03 0.28 0.50 -0.75 4.35 4.41 2inuB1 LEU 405 HB2 0.02 -0.01 0.06 -0.04 1.64 1.66 2inuB1 LEU 405 HB3 0.03 -0.10 0.19 -0.04 1.64 1.72 2inuB1 LEU 405 HG 0.03 -0.02 0.07 -0.04 1.64 1.68 2inuB1 LEU 405 HD13 0.01 0.03 0.06 -0.04 0.93 0.99 2inuB1 LEU 405 HD23 0.01 -0.01 0.05 -0.04 0.89 0.90 2inuB1 ASN 406 H 0.05 0.33 0.09 -0.55 8.53 8.45 2inuB1 ASN 406 HA 0.14 0.21 0.98 -0.75 4.76 5.34 2inuB1 ASN 406 HB2 0.00 -0.04 0.07 -0.04 2.88 2.87 2inuB1 ASN 406 HB3 0.07 0.03 -0.06 -0.04 2.79 2.79 2inuB1 ASN 406 HD21 0.05 0.43 0.00 -0.04 7.03 7.48 2inuB1 ASN 406 HD22 0.03 -0.13 -0.35 -0.04 7.74 7.25 2inuB1 HIS 407 H 0.19 0.44 0.26 -0.55 8.41 8.76 2inuB1 HIS 407 HA 0.01 0.07 0.72 -0.75 4.63 4.67 2inuB1 HIS 407 HB2 0.02 -0.02 0.06 -0.04 3.26 3.29 2inuB1 HIS 407 HB3 0.02 -0.02 0.17 -0.04 3.20 3.33 2inuB1 HIS 407 HD2 0.02 -0.04 0.07 -0.04 6.97 6.97 2inuB1 HIS 407 HE1 0.02 -0.02 -0.08 -0.04 7.75 7.63 2inuB1 VAL 408 H -0.20 0.17 0.24 -0.55 8.24 7.89 2inuB1 VAL 408 HA -0.20 0.28 1.12 -0.75 4.13 4.58 2inuB1 VAL 408 HB -1.23 -0.05 0.11 -0.04 2.12 0.91 2inuB1 VAL 408 HG13 -0.37 -0.01 -0.19 -0.04 0.97 0.36 2inuB1 VAL 408 HG23 -0.60 0.02 -0.11 -0.04 0.95 0.22 2inuB1 VAL 409 H -0.13 0.70 0.34 -0.55 8.24 8.60 2inuB1 VAL 409 HA -0.11 0.13 0.93 -0.75 4.13 4.32 2inuB1 VAL 409 HB -0.04 -0.04 0.22 -0.04 2.12 2.22 2inuB1 VAL 409 HG13 0.01 -0.00 -0.06 -0.04 0.97 0.87 2inuB1 VAL 409 HG23 -0.27 0.02 -0.20 -0.04 0.95 0.46 2inuB1 SER 410 H 0.01 0.28 0.18 -0.55 8.46 8.39 2inuB1 SER 410 HA 0.13 0.45 0.95 -0.75 4.49 5.26 2inuB1 SER 410 HB2 0.15 -0.05 0.11 -0.04 3.95 4.12 2inuB1 SER 410 HB3 0.02 -0.03 -0.19 -0.04 3.93 3.69 2inuB1 ASP 411 H 0.15 0.38 0.30 -0.55 8.40 8.68 2inuB1 ASP 411 HA 0.05 0.07 0.48 -0.75 4.63 4.48 2inuB1 ASP 411 HB2 0.05 -0.01 0.12 -0.04 2.71 2.83 2inuB1 ASP 411 HB3 0.06 0.00 0.15 -0.04 2.70 2.87 2inuB1 VAL 412 H 0.09 0.08 -0.29 -0.55 8.24 7.58 2inuB1 VAL 412 HA 0.04 0.20 0.95 -0.75 4.13 4.57 2inuB1 VAL 412 HB 0.04 0.02 0.11 -0.04 2.12 2.24 2inuB1 VAL 412 HG13 0.08 -0.02 -0.16 -0.04 0.97 0.82 2inuB1 VAL 412 HG23 0.09 0.01 -0.16 -0.04 0.95 0.85 2inuB1 ALA 413 H 0.02 0.10 0.13 -0.55 8.40 8.10 2inuB1 ALA 413 HA 0.00 0.03 0.46 -0.75 4.34 4.07 2inuB1 ALA 413 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 2inuB1 SER 414 H -0.00 0.18 0.24 -0.55 8.46 8.33 2inuB1 SER 414 HA -0.07 0.15 0.72 -0.75 4.49 4.54 2inuB1 SER 414 HB2 -0.17 0.02 -0.27 -0.04 3.95 3.50 2inuB1 SER 414 HB3 -0.02 -0.08 -0.07 -0.04 3.93 3.72 2inuB1 GLN 415 H -0.06 0.64 0.04 -0.55 8.47 8.55 2inuB1 GLN 415 HA -0.07 0.15 0.77 -0.75 4.36 4.45 2inuB1 GLN 415 HB2 -0.05 0.05 0.03 -0.04 2.15 2.15 2inuB1 GLN 415 HB3 -0.06 -0.01 -0.11 -0.04 2.02 1.79 2inuB1 GLN 415 HG2 -0.04 -0.01 -0.14 -0.04 2.40 2.16 2inuB1 GLN 415 HG3 -0.06 -0.04 -0.11 -0.04 2.39 2.14 2inuB1 GLN 415 HE21 -0.09 0.37 0.02 -0.04 6.97 7.23 2inuB1 GLN 415 HE22 -0.06 -0.10 -0.28 -0.04 7.69 7.20 2inuB1 HIS 416 H -0.01 0.42 0.31 -0.55 8.41 8.58 2inuB1 HIS 416 HA -0.22 -0.08 0.43 -0.75 4.63 4.02 2inuB1 HIS 416 HB2 -0.11 0.06 0.22 -0.04 3.26 3.39 2inuB1 HIS 416 HB3 -0.17 0.05 0.13 -0.04 3.20 3.17 2inuB1 HIS 416 HD2 -0.06 0.13 -0.02 -0.04 6.97 6.97 2inuB1 HIS 416 HE1 -0.06 0.00 0.04 -0.04 7.75 7.69 2inuB1 VAL 417 H -0.04 0.33 0.06 -0.55 8.24 8.04 2inuB1 VAL 417 HA -0.09 0.32 0.96 -0.75 4.13 4.56 2inuB1 VAL 417 HB -0.06 -0.09 -0.02 -0.04 2.12 1.90 2inuB1 VAL 417 HG13 -0.06 -0.01 -0.14 -0.04 0.97 0.71 2inuB1 VAL 417 HG23 -0.06 0.02 -0.25 -0.04 0.95 0.62 2inuB1 VAL 418 H -0.07 0.76 0.35 -0.55 8.24 8.73 2inuB1 VAL 418 HA -0.11 0.29 1.05 -0.75 4.13 4.61 2inuB1 VAL 418 HB -0.02 0.00 0.09 -0.04 2.12 2.15 2inuB1 VAL 418 HG13 0.06 -0.02 -0.21 -0.04 0.97 0.76 2inuB1 VAL 418 HG23 -0.04 0.00 -0.19 -0.04 0.95 0.68 2inuB1 LEU 419 H -0.11 0.69 0.31 -0.55 8.37 8.71 2inuB1 LEU 419 HA -0.03 0.16 0.98 -0.75 4.35 4.70 2inuB1 LEU 419 HB2 -0.06 -0.15 0.25 -0.04 1.64 1.64 2inuB1 LEU 419 HB3 -0.03 0.03 0.02 -0.04 1.64 1.62 2inuB1 LEU 419 HG -0.04 -0.07 -0.12 -0.04 1.64 1.37 2inuB1 LEU 419 HD13 -0.05 0.03 -0.24 -0.04 0.93 0.63 2inuB1 LEU 419 HD23 -0.07 -0.02 -0.29 -0.04 0.89 0.46 2inuB1 ASP 420 H 0.01 0.54 0.17 -0.55 8.40 8.57 2inuB1 ASP 420 HA 0.24 0.06 0.45 -0.75 4.63 4.63 2inuB1 ASP 420 HB2 0.01 0.04 0.10 -0.04 2.71 2.83 2inuB1 ASP 420 HB3 -0.01 0.18 0.21 -0.04 2.70 3.03 2inuB1 ALA 421 H -0.01 0.15 0.18 -0.55 8.40 8.17 2inuB1 ALA 421 HA 0.06 0.21 0.24 -0.75 4.34 4.10 2inuB1 ALA 421 HB3 -0.04 -0.00 0.17 -0.04 1.41 1.49 2inuB1 SER 422 H -0.01 -0.00 -0.60 -0.55 8.46 7.31 2inuB1 SER 422 HA -0.02 0.13 0.66 -0.75 4.49 4.50 2inuB1 SER 422 HB2 -0.02 0.13 0.17 -0.04 3.95 4.18 2inuB1 SER 422 HB3 -0.02 -0.09 0.09 -0.04 3.93 3.87 2inuB1 THR 423 H -0.02 0.26 -0.11 -0.55 8.28 7.87 2inuB1 THR 423 HA -0.04 0.09 0.38 -0.75 4.39 4.07 2inuB1 THR 423 HB -0.04 -0.04 0.01 -0.04 4.32 4.21 2inuB1 THR 423 HG23 -0.03 -0.05 -0.04 -0.04 1.22 1.07 2inuB1 THR 424 H -0.06 0.51 0.36 -0.55 8.28 8.55 2inuB1 THR 424 HA -0.24 0.10 0.81 -0.75 4.39 4.31 2inuB1 THR 424 HB -0.76 -0.03 0.08 -0.04 4.32 3.57 2inuB1 THR 424 HG23 -0.13 0.06 -0.12 -0.04 1.22 0.99 2inuB1 HIS 425 H -0.45 0.13 0.09 -0.55 8.41 7.63 2inuB1 HIS 425 HA -0.01 0.25 0.31 -0.75 4.63 4.43 2inuB1 HIS 425 HB2 -0.00 -0.05 0.03 -0.04 3.26 3.19 2inuB1 HIS 425 HB3 -0.00 0.08 0.19 -0.04 3.20 3.42 2inuB1 HIS 425 HD2 -0.00 0.12 0.11 -0.04 6.97 7.14 2inuB1 HIS 425 HE1 -0.00 0.03 0.00 -0.04 7.75 7.74 2inuB1 SER 426 H -0.02 -0.06 -0.34 -0.55 8.46 7.49 2inuB1 SER 426 HA 0.01 0.24 0.46 -0.75 4.49 4.45 2inuB1 SER 426 HB2 -0.02 -0.10 -0.11 -0.04 3.95 3.68 2inuB1 SER 426 HB3 -0.02 0.09 -0.04 -0.04 3.93 3.92 2inuB1 LYS 427 H 0.00 0.59 0.32 -0.55 8.42 8.78 2inuB1 LYS 427 HA 0.00 0.25 1.02 -0.75 4.32 4.84 2inuB1 LYS 427 HB2 0.01 -0.10 0.17 -0.04 1.87 1.90 2inuB1 LYS 427 HB3 0.00 -0.01 -0.02 -0.04 1.79 1.72 2inuB1 LYS 427 HG2 0.02 0.07 -0.34 -0.04 1.46 1.17 2inuB1 LYS 427 HG3 0.01 -0.02 -0.06 -0.04 1.46 1.35 2inuB1 LYS 427 HD2 0.01 -0.05 -0.05 -0.04 1.69 1.56 2inuB1 LYS 427 HD3 0.02 0.06 -0.05 -0.04 1.68 1.67 2inuB1 LYS 427 HE2 0.02 0.09 -0.06 -0.04 2.99 3.00 2inuB1 LYS 427 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 2inuB1 VAL 428 H -0.01 0.77 0.30 -0.55 8.24 8.75 2inuB1 VAL 428 HA -0.01 0.37 1.16 -0.75 4.13 4.90 2inuB1 VAL 428 HB -0.03 -0.07 0.09 -0.04 2.12 2.07 2inuB1 VAL 428 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.72 2inuB1 VAL 428 HG23 -0.03 -0.01 -0.28 -0.04 0.95 0.59 2inuB1 LEU 429 H -0.00 0.89 0.37 -0.55 8.37 9.08 2inuB1 LEU 429 HA -0.00 0.18 1.13 -0.75 4.35 4.89 2inuB1 LEU 429 HB2 0.01 -0.09 0.08 -0.04 1.64 1.59 2inuB1 LEU 429 HB3 0.00 0.02 0.05 -0.04 1.64 1.67 2inuB1 LEU 429 HG 0.00 0.03 -0.22 -0.04 1.64 1.41 2inuB1 LEU 429 HD13 0.00 0.00 -0.08 -0.04 0.93 0.81 2inuB1 LEU 429 HD23 -0.00 0.02 -0.29 -0.04 0.89 0.58 2inuB1 ASP 430 H 0.00 0.52 0.15 -0.55 8.40 8.52 2inuB1 ASP 430 HA 0.01 0.02 0.32 -0.75 4.63 4.22 2inuB1 ASP 430 HB2 0.01 -0.09 0.08 -0.04 2.71 2.67 2inuB1 ASP 430 HB3 0.01 0.02 0.22 -0.04 2.70 2.92 2inuB1 SER 431 H 0.01 0.18 -0.26 -0.55 8.46 7.84 2inuB1 SER 431 HA 0.05 0.25 0.91 -0.75 4.49 4.95 2inuB1 SER 431 HB2 -0.00 -0.03 -0.13 -0.04 3.95 3.75 2inuB1 SER 431 HB3 -0.01 0.04 0.09 -0.04 3.93 4.01 2inuB1 GLY 432 H 0.04 -0.00 -0.02 -0.55 8.43 7.90 2inuB1 GLY 432 HA2 0.05 0.03 0.36 -0.51 4.01 3.94 2inuB1 GLY 432 HA3 -0.07 0.27 0.83 -0.51 4.01 4.52 2inuB1 THR 433 H -0.14 0.15 0.19 -0.55 8.28 7.93 2inuB1 THR 433 HA -0.05 0.14 0.61 -0.75 4.39 4.34 2inuB1 THR 433 HB -0.05 -0.06 0.20 -0.04 4.32 4.37 2inuB1 THR 433 HG23 -0.03 0.06 0.11 -0.04 1.22 1.32 2inuB1 ALA 434 H -0.05 0.17 0.20 -0.55 8.40 8.17 2inuB1 ALA 434 HA -0.07 0.14 0.38 -0.75 4.34 4.04 2inuB1 ALA 434 HB3 -0.05 0.02 0.12 -0.04 1.41 1.47 2inuB1 SER 435 H -0.08 0.02 -0.22 -0.55 8.46 7.63 2inuB1 SER 435 HA -0.08 0.27 0.69 -0.75 4.49 4.62 2inuB1 SER 435 HB2 -0.06 0.06 0.14 -0.04 3.95 4.05 2inuB1 SER 435 HB3 -0.05 -0.00 0.06 -0.04 3.93 3.90 2inuB1 GLN 436 H -0.16 0.42 -0.45 -0.55 8.47 7.73 2inuB1 GLN 436 HA -0.21 0.26 0.85 -0.75 4.36 4.51 2inuB1 GLN 436 HB2 -0.46 -0.03 0.16 -0.04 2.15 1.78 2inuB1 GLN 436 HB3 -1.10 -0.02 0.31 -0.04 2.02 1.17 2inuB1 GLN 436 HG2 -0.27 0.14 0.06 -0.04 2.40 2.29 2inuB1 GLN 436 HG3 -0.21 -0.13 -0.11 -0.04 2.39 1.90 2inuB1 GLN 436 HE21 0.03 0.03 0.07 -0.04 6.97 7.06 2inuB1 GLN 436 HE22 -0.05 0.05 0.06 -0.04 7.69 7.71 2inuB1 ILE 437 H -0.13 0.27 -0.34 -0.55 8.25 7.51 2inuB1 ILE 437 HA -0.11 0.18 1.00 -0.75 4.18 4.50 2inuB1 ILE 437 HB -0.09 0.02 0.03 -0.04 1.89 1.81 2inuB1 ILE 437 HG12 -0.08 0.04 -0.25 -0.04 1.49 1.16 2inuB1 ILE 437 HG13 -0.12 0.00 -0.47 -0.04 1.21 0.58 2inuB1 ILE 437 HG23 -0.08 -0.02 -0.29 -0.04 0.93 0.50 2inuB1 ILE 437 HD13 -0.05 -0.04 -0.33 -0.04 0.88 0.42 2inuB1 THR 438 H -0.13 0.68 0.29 -0.55 8.28 8.56 2inuB1 THR 438 HA -0.21 0.21 1.02 -0.75 4.39 4.66 2inuB1 THR 438 HB -0.23 -0.04 0.16 -0.04 4.32 4.18 2inuB1 THR 438 HG23 -0.71 -0.01 -0.19 -0.04 1.22 0.27 2inuB1 SER 439 H -0.23 0.29 0.12 -0.55 8.46 8.09 2inuB1 SER 439 HA -0.17 0.09 1.01 -0.75 4.49 4.66 2inuB1 SER 439 HB2 -0.10 -0.00 -0.12 -0.04 3.95 3.69 2inuB1 SER 439 HB3 -0.10 0.07 0.12 -0.04 3.93 3.98 2inuB1 TYR 440 H -0.05 0.70 0.17 -0.55 8.29 8.56 2inuB1 TYR 440 HA -0.03 0.16 0.75 -0.75 4.56 4.69 2inuB1 TYR 440 HB2 -0.03 0.05 -0.03 -0.04 3.06 3.00 2inuB1 TYR 440 HB3 -0.03 -0.06 0.21 -0.04 2.98 3.06 2inuB1 TYR 440 HD2 -0.03 0.03 -0.04 -0.04 7.15 7.07 2inuB1 TYR 440 HE2 -0.02 0.01 -0.07 -0.04 6.85 6.73 2inuB1 SER 441 H -0.01 -0.00 -0.35 -0.55 8.46 7.56 2inuB1 SER 441 HA 0.01 0.27 0.84 -0.75 4.49 4.86 2inuB1 SER 441 HB2 -0.01 0.21 -0.14 -0.04 3.95 3.96 2inuB1 SER 441 HB3 -0.03 -0.12 -0.09 -0.04 3.93 3.64 2inuB1 SER 442 H -0.03 0.12 0.18 -0.55 8.46 8.18 2inuB1 SER 442 HA -0.01 0.32 1.02 -0.75 4.49 5.05 2inuB1 SER 442 HB2 -0.00 0.03 0.14 -0.04 3.95 4.07 2inuB1 SER 442 HB3 -0.00 0.05 -0.07 -0.04 3.93 3.87 2inuB1 ASP 443 H -0.05 0.00 0.10 -0.55 8.40 7.91 2inuB1 ASP 443 HA 0.02 0.30 0.87 -0.75 4.63 5.07 2inuB1 ASP 443 HB2 0.10 -0.00 0.22 -0.04 2.71 2.99 2inuB1 ASP 443 HB3 0.04 0.08 0.11 -0.04 2.70 2.89 2inuB1 THR 444 H -0.02 0.03 -0.43 -0.55 8.28 7.30 2inuB1 THR 444 HA -0.01 0.13 0.44 -0.75 4.39 4.20 2inuB1 THR 444 HB -0.03 0.05 -0.12 -0.04 4.32 4.18 2inuB1 THR 444 HG23 -0.03 0.01 -0.40 -0.04 1.22 0.75 2inuB1 ALA 445 H 0.00 0.58 0.24 -0.55 8.40 8.68 2inuB1 ALA 445 HA -0.00 0.14 0.81 -0.75 4.34 4.52 2inuB1 ALA 445 HB3 0.01 0.01 0.08 -0.04 1.41 1.46 2inuB1 ILE 446 H -0.01 0.25 0.12 -0.55 8.25 8.05 2inuB1 ILE 446 HA -0.02 0.28 1.08 -0.75 4.18 4.77 2inuB1 ILE 446 HB -0.03 -0.01 0.01 -0.04 1.89 1.83 2inuB1 ILE 446 HG12 -0.04 0.02 -0.21 -0.04 1.49 1.22 2inuB1 ILE 446 HG13 -0.03 -0.08 -0.57 -0.04 1.21 0.49 2inuB1 ILE 446 HG23 -0.04 -0.01 -0.28 -0.04 0.93 0.57 2inuB1 ILE 446 HD13 -0.06 0.00 -0.18 -0.04 0.88 0.60 2inuB1 ARG 447 H -0.01 0.79 0.34 -0.55 8.46 9.02 2inuB1 ARG 447 HA -0.01 0.21 0.97 -0.75 4.34 4.75 2inuB1 ARG 447 HB2 -0.01 0.02 -0.01 -0.04 1.90 1.86 2inuB1 ARG 447 HB3 -0.01 -0.15 0.27 -0.04 1.80 1.88 2inuB1 ARG 447 HG2 -0.01 0.10 -0.12 -0.04 1.67 1.60 2inuB1 ARG 447 HG3 -0.01 0.03 0.08 -0.04 1.67 1.73 2inuB1 ARG 447 HD2 -0.00 0.01 0.01 -0.04 3.22 3.19 2inuB1 ARG 447 HD3 -0.00 0.00 0.00 -0.04 3.22 3.18 2inuB1 PRO 448 HA -0.02 0.17 0.46 -0.51 4.44 4.54 2inuB1 PRO 448 HB2 -0.01 -0.00 -0.07 -0.04 2.28 2.15 2inuB1 PRO 448 HB3 -0.02 -0.03 0.06 -0.04 2.02 1.99 2inuB1 PRO 448 HG2 -0.02 0.04 0.07 -0.04 2.03 2.08 2inuB1 PRO 448 HG3 -0.03 -0.00 0.04 -0.04 2.03 2.00 2inuB1 PRO 448 HD2 -0.01 0.11 0.20 -0.04 3.68 3.94 2inuB1 PRO 448 HD3 -0.02 0.24 -0.10 -0.04 3.65 3.72 2inuB1 THR 449 H -0.01 0.33 0.03 -0.55 8.28 8.08 2inuB1 THR 449 HA 0.01 0.09 0.58 -0.75 4.39 4.31 2inuB1 THR 449 HB 0.02 -0.06 0.01 -0.04 4.32 4.25 2inuB1 THR 449 HG23 0.03 0.05 -0.04 -0.04 1.22 1.22 2inuB1 PRO 450 HA -0.01 0.07 0.12 -0.51 4.44 4.12 2inuB1 PRO 450 HB2 -0.00 0.01 0.04 -0.04 2.28 2.29 2inuB1 PRO 450 HB3 -0.00 0.03 0.06 -0.04 2.02 2.07 2inuB1 PRO 450 HG2 -0.00 0.02 0.07 -0.04 2.03 2.07 2inuB1 PRO 450 HG3 -0.00 0.06 0.05 -0.04 2.03 2.09 2inuB1 PRO 450 HD2 0.00 0.04 0.19 -0.04 3.68 3.87 2inuB1 PRO 450 HD3 -0.00 0.36 0.28 -0.04 3.65 4.25