============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TRP 9 1.040 44.187 55.449 -11.444 -99.200 -91.000 TRP6 9 1.020 42.957 53.529 -10.860 -99.200 -91.000 PHE 28 1.000 34.790 42.999 -11.570 -99.200 -91.000 TYR 29 0.840 36.623 44.105 -16.753 -99.200 -91.000 HIS 30 0.900 31.541 53.019 -15.371 -99.200 -91.000 HIS 36 0.900 36.684 53.465 -8.057 -99.200 -91.000 TYR 45 0.840 33.545 49.455 -6.024 -99.200 -91.000 TYR 67 0.840 43.828 52.526 1.410 -99.200 -91.000 TYR 93 0.840 51.681 48.106 -14.405 -99.200 -91.000 TYR 99 0.840 40.217 39.476 -12.781 -99.200 -91.000 PHE 103 1.000 46.813 44.077 -4.684 -99.200 -91.000 HIS 104 0.900 41.482 40.914 -4.310 -99.200 -91.000 TYR 109 0.840 49.741 43.246 7.432 -99.200 -91.000 HIS 113 0.900 50.975 46.470 11.204 -99.200 -91.000 TRP 114 1.040 45.975 53.315 10.171 -99.200 -91.000 TRP6 114 1.020 43.708 53.807 10.642 -99.200 -91.000 TRP 116 1.040 48.001 45.022 16.881 -99.200 -91.000 TRP6 116 1.020 46.835 43.227 17.895 -99.200 -91.000 PHE 126 1.000 34.462 40.998 11.363 -99.200 -91.000 PHE 135 1.000 39.909 38.075 0.031 -99.200 -91.000 HIS 140 0.900 47.968 38.759 15.557 -99.200 -91.000 HIS 152 0.900 49.074 30.024 -7.905 -99.200 -91.000 HIS 187 0.900 54.385 34.109 15.300 -99.200 -91.000 HIS 226 0.900 72.761 37.806 -0.471 -99.200 -91.000 HIS 250 0.900 64.784 24.577 -11.469 -99.200 -91.000 PHE 251 1.000 64.259 22.056 -3.041 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t3dA1 SER 2 HA 0.00 0.05 0.20 -0.75 4.49 3.99 1t3dA1 SER 2 HB2 0.00 -0.02 0.13 -0.04 3.95 4.02 1t3dA1 SER 2 HB3 0.01 0.12 0.08 -0.04 3.93 4.10 1t3dA1 CYS 3 H -0.00 0.17 0.12 -0.55 8.50 8.25 1t3dA1 CYS 3 HA -0.01 0.11 0.46 -0.75 4.58 4.38 1t3dA1 CYS 3 HB2 -0.02 0.07 0.12 -0.04 2.97 3.10 1t3dA1 CYS 3 HB3 -0.01 0.01 0.17 -0.04 2.97 3.11 1t3dA1 GLU 4 H -0.00 0.08 -0.18 -0.55 8.60 7.95 1t3dA1 GLU 4 HA 0.00 0.12 0.49 -0.75 4.29 4.15 1t3dA1 GLU 4 HB2 0.00 -0.02 0.05 -0.04 2.09 2.08 1t3dA1 GLU 4 HB3 -0.00 0.05 -0.05 -0.04 1.99 1.95 1t3dA1 GLU 4 HG2 0.00 0.05 0.01 -0.04 2.34 2.36 1t3dA1 GLU 4 HG3 0.00 0.03 0.01 -0.04 2.34 2.33 1t3dA1 GLU 5 H 0.00 0.12 -0.15 -0.55 8.60 8.02 1t3dA1 GLU 5 HA -0.00 0.05 0.48 -0.75 4.29 4.06 1t3dA1 GLU 5 HB2 0.01 0.24 0.08 -0.04 2.09 2.38 1t3dA1 GLU 5 HB3 0.01 0.01 0.01 -0.04 1.99 1.99 1t3dA1 GLU 5 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 1t3dA1 GLU 5 HG3 0.00 -0.13 0.02 -0.04 2.34 2.20 1t3dA1 LEU 6 H 0.00 0.52 -0.20 -0.55 8.37 8.15 1t3dA1 LEU 6 HA 0.02 0.05 0.53 -0.75 4.35 4.19 1t3dA1 LEU 6 HB2 -0.01 0.09 0.10 -0.04 1.64 1.78 1t3dA1 LEU 6 HB3 -0.01 0.10 0.17 -0.04 1.64 1.86 1t3dA1 LEU 6 HG -0.02 -0.05 -0.13 -0.04 1.64 1.40 1t3dA1 LEU 6 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.87 1t3dA1 LEU 6 HD23 -0.06 -0.00 -0.03 -0.04 0.89 0.75 1t3dA1 GLU 7 H 0.02 0.42 -0.13 -0.55 8.60 8.36 1t3dA1 GLU 7 HA 0.12 -0.02 0.34 -0.75 4.29 3.98 1t3dA1 GLU 7 HB2 0.02 0.13 0.23 -0.04 2.09 2.44 1t3dA1 GLU 7 HB3 0.03 0.04 0.07 -0.04 1.99 2.09 1t3dA1 GLU 7 HG2 0.03 0.00 0.09 -0.04 2.34 2.42 1t3dA1 GLU 7 HG3 0.05 0.00 0.06 -0.04 2.34 2.41 1t3dA1 ILE 8 H -0.00 0.29 -0.48 -0.55 8.25 7.50 1t3dA1 ILE 8 HA -0.05 0.04 0.52 -0.75 4.18 3.93 1t3dA1 ILE 8 HB -0.04 -0.02 0.06 -0.04 1.89 1.85 1t3dA1 ILE 8 HG12 -0.05 0.01 -0.04 -0.04 1.49 1.37 1t3dA1 ILE 8 HG13 -0.14 0.02 -0.33 -0.04 1.21 0.72 1t3dA1 ILE 8 HG23 -0.03 0.08 0.17 -0.04 0.93 1.10 1t3dA1 ILE 8 HD13 -0.07 -0.02 0.02 -0.04 0.88 0.77 1t3dA1 VAL 9 H -0.07 0.55 0.02 -0.55 8.24 8.20 1t3dA1 VAL 9 HA -0.53 0.01 0.58 -0.75 4.13 3.44 1t3dA1 VAL 9 HB -0.00 0.12 0.26 -0.04 2.12 2.46 1t3dA1 VAL 9 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.86 1t3dA1 VAL 9 HG23 -0.06 0.03 0.09 -0.04 0.95 0.97 1t3dA1 TRP 10 H 0.14 0.52 -0.22 -0.55 7.97 7.86 1t3dA1 TRP 10 HA -0.09 0.02 0.17 -0.75 4.62 3.96 1t3dA1 TRP 10 HB2 -0.06 -0.11 0.04 -0.04 3.23 3.06 1t3dA1 TRP 10 HB3 -0.07 0.11 0.11 -0.04 3.23 3.34 1t3dA1 TRP 10 HD1 -0.04 0.06 -0.15 -0.04 7.22 7.05 1t3dA1 TRP 10 HE1 -0.03 0.16 -0.28 -0.04 10.20 10.00 1t3dA1 TRP 10 HE3 -0.05 -0.02 -0.09 -0.04 7.59 7.39 1t3dA1 TRP 10 HZ2 -0.00 0.38 -0.12 -0.04 7.44 7.66 1t3dA1 TRP 10 HZ3 -0.02 0.05 -0.08 -0.04 7.13 7.03 1t3dA1 TRP 10 HH2 0.01 0.12 0.03 -0.04 7.19 7.32 1t3dA1 ASN 11 H -0.06 0.56 -0.06 -0.55 8.53 8.42 1t3dA1 ASN 11 HA -0.33 0.02 0.38 -0.75 4.76 4.08 1t3dA1 ASN 11 HB2 -0.11 0.07 0.20 -0.04 2.88 3.00 1t3dA1 ASN 11 HB3 -0.12 -0.06 0.02 -0.04 2.79 2.59 1t3dA1 ASN 11 HD21 0.01 -0.06 -0.01 -0.04 7.03 6.93 1t3dA1 ASN 11 HD22 -0.03 -0.05 -0.03 -0.04 7.74 7.59 1t3dA1 ASN 12 H -0.28 0.60 -0.19 -0.55 8.53 8.11 1t3dA1 ASN 12 HA -0.19 0.00 0.58 -0.75 4.76 4.40 1t3dA1 ASN 12 HB2 -0.57 0.20 0.22 -0.04 2.88 2.69 1t3dA1 ASN 12 HB3 -0.25 -0.11 0.02 -0.04 2.79 2.40 1t3dA1 ASN 12 HD21 -0.15 -0.08 -0.03 -0.04 7.03 6.73 1t3dA1 ASN 12 HD22 -0.39 0.18 -0.07 -0.04 7.74 7.43 1t3dA1 ILE 13 H -0.38 0.60 -0.08 -0.55 8.25 7.84 1t3dA1 ILE 13 HA -0.20 -0.13 0.44 -0.75 4.18 3.54 1t3dA1 ILE 13 HB -0.65 0.17 0.13 -0.04 1.89 1.49 1t3dA1 ILE 13 HG12 -0.03 -0.11 -0.31 -0.04 1.49 0.99 1t3dA1 ILE 13 HG13 -0.13 0.05 -0.01 -0.04 1.21 1.08 1t3dA1 ILE 13 HG23 -0.32 -0.01 -0.17 -0.04 0.93 0.39 1t3dA1 ILE 13 HD13 0.16 -0.00 -0.16 -0.04 0.88 0.83 1t3dA1 LYS 14 H -0.80 0.59 -0.15 -0.55 8.42 7.50 1t3dA1 LYS 14 HA -0.44 0.02 0.34 -0.75 4.32 3.48 1t3dA1 LYS 14 HB2 -0.47 0.08 0.13 -0.04 1.87 1.57 1t3dA1 LYS 14 HB3 -0.27 -0.04 -0.05 -0.04 1.79 1.38 1t3dA1 LYS 14 HG2 -0.65 0.00 -0.09 -0.04 1.46 0.69 1t3dA1 LYS 14 HG3 -1.51 0.07 -0.06 -0.04 1.46 -0.08 1t3dA1 LYS 14 HD2 0.28 0.06 -0.03 -0.04 1.69 1.95 1t3dA1 LYS 14 HD3 -0.10 -0.09 -0.02 -0.04 1.68 1.43 1t3dA1 LYS 14 HE2 -0.05 -0.12 0.01 -0.04 2.99 2.80 1t3dA1 LYS 14 HE3 -0.07 -0.10 -0.03 -0.04 2.99 2.76 1t3dA1 ALA 15 H -0.27 0.61 -0.07 -0.55 8.40 8.12 1t3dA1 ALA 15 HA -0.13 -0.00 0.43 -0.75 4.34 3.89 1t3dA1 ALA 15 HB3 -0.11 0.01 0.14 -0.04 1.41 1.41 1t3dA1 GLU 16 H -0.16 0.63 -0.17 -0.55 8.60 8.35 1t3dA1 GLU 16 HA -0.09 -0.00 0.40 -0.75 4.29 3.84 1t3dA1 GLU 16 HB2 -0.13 0.16 0.19 -0.04 2.09 2.27 1t3dA1 GLU 16 HB3 -0.09 -0.08 0.04 -0.04 1.99 1.82 1t3dA1 GLU 16 HG2 -0.03 -0.00 0.08 -0.04 2.34 2.34 1t3dA1 GLU 16 HG3 -0.06 0.21 0.14 -0.04 2.34 2.58 1t3dA1 ALA 17 H -0.20 0.52 -0.23 -0.55 8.40 7.94 1t3dA1 ALA 17 HA -0.27 -0.04 0.27 -0.75 4.34 3.54 1t3dA1 ALA 17 HB3 -0.16 0.04 0.06 -0.04 1.41 1.32 1t3dA1 ARG 18 H -0.12 0.50 -0.23 -0.55 8.46 8.05 1t3dA1 ARG 18 HA -0.04 0.02 0.47 -0.75 4.34 4.03 1t3dA1 ARG 18 HB2 -0.07 0.14 0.15 -0.04 1.90 2.08 1t3dA1 ARG 18 HB3 -0.04 -0.06 0.01 -0.04 1.80 1.67 1t3dA1 ARG 18 HG2 -0.04 -0.05 0.03 -0.04 1.67 1.57 1t3dA1 ARG 18 HG3 -0.09 0.23 0.05 -0.04 1.67 1.82 1t3dA1 ARG 18 HD2 -0.04 -0.04 0.00 -0.04 3.22 3.11 1t3dA1 ARG 18 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.12 1t3dA1 THR 19 H -0.09 0.39 -0.09 -0.55 8.28 7.93 1t3dA1 THR 19 HA -0.04 0.01 0.42 -0.75 4.39 4.02 1t3dA1 THR 19 HB -0.08 0.15 0.14 -0.04 4.32 4.48 1t3dA1 THR 19 HG23 -0.04 -0.02 -0.04 -0.04 1.22 1.08 1t3dA1 LEU 20 H -0.19 0.51 -0.12 -0.55 8.37 8.02 1t3dA1 LEU 20 HA -0.13 0.01 0.37 -0.75 4.35 3.85 1t3dA1 LEU 20 HB2 -0.79 0.09 0.10 -0.04 1.64 1.00 1t3dA1 LEU 20 HB3 -1.07 -0.02 -0.03 -0.04 1.64 0.47 1t3dA1 LEU 20 HG -0.21 0.15 0.02 -0.04 1.64 1.56 1t3dA1 LEU 20 HD13 -0.24 -0.03 -0.14 -0.04 0.93 0.48 1t3dA1 LEU 20 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.75 1t3dA1 ALA 21 H -0.12 0.60 -0.18 -0.55 8.40 8.15 1t3dA1 ALA 21 HA 0.32 0.02 0.35 -0.75 4.34 4.28 1t3dA1 ALA 21 HB3 0.11 0.00 0.10 -0.04 1.41 1.58 1t3dA1 ASP 22 H 0.00 0.41 -0.25 -0.55 8.40 8.01 1t3dA1 ASP 22 HA 0.03 0.00 0.38 -0.75 4.63 4.29 1t3dA1 ASP 22 HB2 -0.00 0.10 0.11 -0.04 2.71 2.87 1t3dA1 ASP 22 HB3 0.01 -0.08 0.05 -0.04 2.70 2.63 1t3dA1 CYS 23 H 0.03 0.35 -0.39 -0.55 8.50 7.95 1t3dA1 CYS 23 HA 0.03 0.09 0.68 -0.75 4.58 4.62 1t3dA1 CYS 23 HB2 0.03 0.08 0.07 -0.04 2.97 3.11 1t3dA1 CYS 23 HB3 0.03 -0.09 0.05 -0.04 2.97 2.92 1t3dA1 GLU 24 H 0.12 0.35 -0.27 -0.55 8.60 8.25 1t3dA1 GLU 24 HA 0.07 0.16 0.95 -0.75 4.29 4.72 1t3dA1 GLU 24 HB2 0.14 -0.01 -0.13 -0.04 2.09 2.04 1t3dA1 GLU 24 HB3 0.29 0.04 0.12 -0.04 1.99 2.40 1t3dA1 GLU 24 HG2 0.12 -0.04 0.03 -0.04 2.34 2.41 1t3dA1 GLU 24 HG3 0.10 0.06 0.04 -0.04 2.34 2.50 1t3dA1 PRO 25 HA 0.06 0.08 0.22 -0.51 4.44 4.30 1t3dA1 PRO 25 HB2 0.03 -0.02 0.14 -0.04 2.28 2.39 1t3dA1 PRO 25 HB3 0.03 0.04 0.09 -0.04 2.02 2.14 1t3dA1 PRO 25 HG2 0.03 0.01 0.08 -0.04 2.03 2.11 1t3dA1 PRO 25 HG3 0.03 0.02 0.06 -0.04 2.03 2.09 1t3dA1 PRO 25 HD2 0.04 0.16 0.14 -0.04 3.68 3.98 1t3dA1 PRO 25 HD3 0.04 0.18 -0.14 -0.04 3.65 3.69 1t3dA1 LEU 27 HA -0.05 -0.12 0.33 -0.75 4.35 3.75 1t3dA1 LEU 27 HB2 0.06 0.12 0.07 -0.04 1.64 1.85 1t3dA1 LEU 27 HB3 -0.51 -0.09 0.12 -0.04 1.64 1.12 1t3dA1 LEU 27 HG -0.02 -0.01 0.08 -0.04 1.64 1.65 1t3dA1 LEU 27 HD13 0.07 0.01 0.01 -0.04 0.93 0.98 1t3dA1 LEU 27 HD23 -0.24 -0.01 0.05 -0.04 0.89 0.66 1t3dA1 ALA 28 H 0.08 0.43 -1.15 -0.55 8.40 7.21 1t3dA1 ALA 28 HA 0.27 0.02 0.34 -0.75 4.34 4.21 1t3dA1 ALA 28 HB3 0.08 0.03 0.08 -0.04 1.41 1.56 1t3dA1 SER 29 H 0.06 0.21 -0.02 -0.55 8.46 8.17 1t3dA1 SER 29 HA 0.09 0.06 0.41 -0.75 4.49 4.29 1t3dA1 SER 29 HB2 0.06 0.03 0.10 -0.04 3.95 4.10 1t3dA1 SER 29 HB3 0.07 0.01 0.03 -0.04 3.93 4.01 1t3dA1 PHE 30 H 0.12 0.17 -0.34 -0.55 8.34 7.74 1t3dA1 PHE 30 HA 0.01 0.04 0.46 -0.75 4.62 4.38 1t3dA1 PHE 30 HB2 -0.07 -0.02 0.09 -0.04 3.15 3.10 1t3dA1 PHE 30 HB3 -0.31 0.17 0.17 -0.04 3.06 3.06 1t3dA1 PHE 30 HD2 -0.31 -0.00 -0.00 -0.04 7.28 6.92 1t3dA1 PHE 30 HE2 0.05 0.01 -0.04 -0.04 7.38 7.36 1t3dA1 PHE 30 HZ 0.03 0.18 0.00 -0.04 7.32 7.49 1t3dA1 TYR 31 H -0.18 0.67 -0.00 -0.55 8.29 8.23 1t3dA1 TYR 31 HA -0.27 0.02 0.47 -0.75 4.56 4.03 1t3dA1 TYR 31 HB2 0.04 0.16 0.13 -0.04 3.06 3.36 1t3dA1 TYR 31 HB3 -0.03 -0.05 0.03 -0.04 2.98 2.89 1t3dA1 TYR 31 HD2 0.00 -0.03 -0.17 -0.04 7.15 6.91 1t3dA1 TYR 31 HE2 0.20 0.05 -0.13 -0.04 6.85 6.93 1t3dA1 HIS 32 H 0.17 0.50 -0.24 -0.55 8.41 8.29 1t3dA1 HIS 32 HA -0.03 -0.06 0.46 -0.75 4.63 4.24 1t3dA1 HIS 32 HB2 0.02 0.07 0.08 -0.04 3.26 3.39 1t3dA1 HIS 32 HB3 -0.01 0.10 0.13 -0.04 3.20 3.38 1t3dA1 HIS 32 HD2 -0.02 0.00 -0.04 -0.04 6.97 6.87 1t3dA1 HIS 32 HE1 -0.03 -0.01 -0.07 -0.04 7.75 7.59 1t3dA1 ALA 33 H -0.03 0.45 -0.19 -0.55 8.40 8.09 1t3dA1 ALA 33 HA -0.26 0.01 0.27 -0.75 4.34 3.61 1t3dA1 ALA 33 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 1t3dA1 THR 34 H -0.30 0.50 -0.08 -0.55 8.28 7.85 1t3dA1 THR 34 HA -0.46 0.07 0.45 -0.75 4.39 3.70 1t3dA1 THR 34 HB -0.15 0.01 0.00 -0.04 4.32 4.15 1t3dA1 THR 34 HG23 -0.37 0.02 0.04 -0.04 1.22 0.87 1t3dA1 LEU 35 H -0.14 0.38 -0.14 -0.55 8.37 7.93 1t3dA1 LEU 35 HA 0.33 0.16 0.84 -0.75 4.35 4.92 1t3dA1 LEU 35 HB2 -0.06 0.11 0.15 -0.04 1.64 1.81 1t3dA1 LEU 35 HB3 -0.11 -0.06 -0.09 -0.04 1.64 1.34 1t3dA1 LEU 35 HG -0.06 -0.02 -0.13 -0.04 1.64 1.39 1t3dA1 LEU 35 HD13 -0.09 -0.01 -0.05 -0.04 0.93 0.74 1t3dA1 LEU 35 HD23 0.14 0.06 -0.27 -0.04 0.89 0.78 1t3dA1 LEU 36 H -0.13 0.37 0.23 -0.55 8.37 8.30 1t3dA1 LEU 36 HA -0.07 0.03 0.21 -0.75 4.35 3.76 1t3dA1 LEU 36 HB2 -0.15 -0.01 0.13 -0.04 1.64 1.57 1t3dA1 LEU 36 HB3 -0.03 -0.03 0.04 -0.04 1.64 1.59 1t3dA1 LEU 36 HG -0.04 0.03 -0.06 -0.04 1.64 1.53 1t3dA1 LEU 36 HD13 0.09 0.00 -0.15 -0.04 0.93 0.83 1t3dA1 LEU 36 HD23 -0.07 -0.02 -0.09 -0.04 0.89 0.67 1t3dA1 LYS 37 H -0.47 0.46 -0.20 -0.55 8.42 7.67 1t3dA1 LYS 37 HA -0.26 0.05 0.65 -0.75 4.32 4.00 1t3dA1 LYS 37 HB2 -0.71 0.19 -0.02 -0.04 1.87 1.30 1t3dA1 LYS 37 HB3 -0.43 -0.10 -0.03 -0.04 1.79 1.20 1t3dA1 LYS 37 HG2 -0.39 -0.07 -0.01 -0.04 1.46 0.96 1t3dA1 LYS 37 HG3 -1.03 0.11 -0.09 -0.04 1.46 0.40 1t3dA1 LYS 37 HD2 -0.04 -0.07 -0.07 -0.04 1.69 1.46 1t3dA1 LYS 37 HD3 -0.25 0.07 -0.03 -0.04 1.68 1.44 1t3dA1 LYS 37 HE2 -0.10 -0.00 -0.01 -0.04 2.99 2.84 1t3dA1 LYS 37 HE3 -0.06 -0.02 0.00 -0.04 2.99 2.87 1t3dA1 HIS 38 H -0.05 0.48 -0.31 -0.55 8.41 7.98 1t3dA1 HIS 38 HA -0.05 0.07 0.79 -0.75 4.63 4.68 1t3dA1 HIS 38 HB2 0.09 0.15 0.07 -0.04 3.26 3.54 1t3dA1 HIS 38 HB3 -0.23 -0.23 0.08 -0.04 3.20 2.78 1t3dA1 HIS 38 HD2 -0.07 -0.07 -0.12 -0.04 6.97 6.66 1t3dA1 HIS 38 HE1 -0.82 0.08 0.11 -0.04 7.75 7.08 1t3dA1 GLU 39 H -0.01 0.07 0.16 -0.55 8.60 8.27 1t3dA1 GLU 39 HA 0.21 0.28 0.84 -0.75 4.29 4.87 1t3dA1 GLU 39 HB2 -0.03 -0.05 0.07 -0.04 2.09 2.04 1t3dA1 GLU 39 HB3 0.00 -0.03 0.12 -0.04 1.99 2.04 1t3dA1 GLU 39 HG2 0.03 0.09 -0.15 -0.04 2.34 2.26 1t3dA1 GLU 39 HG3 0.02 -0.04 -0.01 -0.04 2.34 2.27 1t3dA1 ASN 40 H -0.56 0.16 0.03 -0.55 8.53 7.61 1t3dA1 ASN 40 HA -1.31 0.17 0.46 -0.75 4.76 3.34 1t3dA1 ASN 40 HB2 -0.38 -0.09 0.14 -0.04 2.88 2.51 1t3dA1 ASN 40 HB3 -0.29 0.22 -0.03 -0.04 2.79 2.65 1t3dA1 ASN 40 HD21 -0.14 0.05 -0.05 -0.04 7.03 6.85 1t3dA1 ASN 40 HD22 -0.15 0.11 -0.16 -0.04 7.74 7.51 1t3dA1 LEU 41 H -0.60 0.19 0.11 -0.55 8.37 7.53 1t3dA1 LEU 41 HA -0.70 0.15 0.39 -0.75 4.35 3.44 1t3dA1 LEU 41 HB2 0.04 0.02 0.08 -0.04 1.64 1.74 1t3dA1 LEU 41 HB3 -0.16 -0.01 0.10 -0.04 1.64 1.52 1t3dA1 LEU 41 HG -0.05 0.02 -0.15 -0.04 1.64 1.42 1t3dA1 LEU 41 HD13 0.20 0.01 -0.01 -0.04 0.93 1.09 1t3dA1 LEU 41 HD23 0.06 0.02 -0.06 -0.04 0.89 0.87 1t3dA1 GLY 42 H -0.35 0.05 -0.15 -0.55 8.43 7.43 1t3dA1 GLY 42 HA2 -0.34 0.14 0.34 -0.51 4.01 3.63 1t3dA1 GLY 42 HA3 -0.26 0.08 0.27 -0.51 4.01 3.59 1t3dA1 SER 43 H -0.31 0.06 -0.21 -0.55 8.46 7.45 1t3dA1 SER 43 HA -0.15 0.07 0.44 -0.75 4.49 4.10 1t3dA1 SER 43 HB2 -0.32 -0.01 0.11 -0.04 3.95 3.69 1t3dA1 SER 43 HB3 -0.34 0.10 -0.05 -0.04 3.93 3.60 1t3dA1 ALA 44 H -0.46 0.23 -0.16 -0.55 8.40 7.47 1t3dA1 ALA 44 HA -0.38 0.18 0.60 -0.75 4.34 3.99 1t3dA1 ALA 44 HB3 0.02 0.00 0.12 -0.04 1.41 1.51 1t3dA1 LEU 45 H -0.08 0.55 -0.07 -0.55 8.37 8.22 1t3dA1 LEU 45 HA 0.15 0.08 0.38 -0.75 4.35 4.21 1t3dA1 LEU 45 HB2 0.04 0.03 0.17 -0.04 1.64 1.84 1t3dA1 LEU 45 HB3 0.23 -0.01 -0.07 -0.04 1.64 1.75 1t3dA1 LEU 45 HG 0.11 -0.01 0.01 -0.04 1.64 1.71 1t3dA1 LEU 45 HD13 -0.08 -0.05 -0.08 -0.04 0.93 0.67 1t3dA1 LEU 45 HD23 0.29 0.01 -0.01 -0.04 0.89 1.13 1t3dA1 SER 46 H 0.07 0.41 -0.12 -0.55 8.46 8.28 1t3dA1 SER 46 HA -0.00 0.00 0.41 -0.75 4.49 4.14 1t3dA1 SER 46 HB2 -0.06 -0.07 0.06 -0.04 3.95 3.84 1t3dA1 SER 46 HB3 0.02 -0.01 0.05 -0.04 3.93 3.95 1t3dA1 TYR 47 H 0.04 0.45 -0.27 -0.55 8.29 7.97 1t3dA1 TYR 47 HA -0.01 -0.10 0.25 -0.75 4.56 3.95 1t3dA1 TYR 47 HB2 -0.19 0.08 0.18 -0.04 3.06 3.08 1t3dA1 TYR 47 HB3 -0.06 0.28 0.22 -0.04 2.98 3.38 1t3dA1 TYR 47 HD2 0.09 0.02 0.03 -0.04 7.15 7.24 1t3dA1 TYR 47 HE2 0.08 -0.06 -0.04 -0.04 6.85 6.80 1t3dA1 LEU 49 HA 0.05 -0.08 0.31 -0.75 4.35 3.87 1t3dA1 LEU 49 HB2 -0.00 0.05 0.09 -0.04 1.64 1.73 1t3dA1 LEU 49 HB3 0.01 -0.10 -0.07 -0.04 1.64 1.43 1t3dA1 LEU 49 HG 0.08 0.17 0.08 -0.04 1.64 1.92 1t3dA1 LEU 49 HD13 0.02 -0.04 -0.15 -0.04 0.93 0.71 1t3dA1 LEU 49 HD23 0.08 -0.03 0.01 -0.04 0.89 0.92 1t3dA1 ALA 50 H -0.04 0.82 -0.54 -0.55 8.40 8.09 1t3dA1 ALA 50 HA -0.04 -0.08 0.36 -0.75 4.34 3.82 1t3dA1 ALA 50 HB3 -0.11 0.04 0.12 -0.04 1.41 1.43 1t3dA1 ASN 51 H -0.12 0.68 0.27 -0.55 8.53 8.81 1t3dA1 ASN 51 HA -0.07 -0.07 0.43 -0.75 4.76 4.29 1t3dA1 ASN 51 HB2 -0.07 0.21 0.13 -0.04 2.88 3.11 1t3dA1 ASN 51 HB3 0.02 -0.01 -0.02 -0.04 2.79 2.74 1t3dA1 ASN 51 HD21 -0.50 -0.09 0.01 -0.04 7.03 6.41 1t3dA1 ASN 51 HD22 -0.37 0.10 0.03 -0.04 7.74 7.46 1t3dA1 LYS 52 H 0.01 0.20 -0.30 -0.55 8.42 7.77 1t3dA1 LYS 52 HA 0.06 0.10 0.39 -0.75 4.32 4.11 1t3dA1 LYS 52 HB2 0.07 0.05 0.04 -0.04 1.87 1.99 1t3dA1 LYS 52 HB3 0.43 0.01 -0.08 -0.04 1.79 2.11 1t3dA1 LYS 52 HG2 0.44 -0.01 -0.04 -0.04 1.46 1.81 1t3dA1 LYS 52 HG3 0.16 -0.02 -0.02 -0.04 1.46 1.54 1t3dA1 LYS 52 HD2 -0.05 -0.01 -0.09 -0.04 1.69 1.50 1t3dA1 LYS 52 HD3 -0.61 0.02 -0.08 -0.04 1.68 0.97 1t3dA1 LYS 52 HE2 0.16 -0.08 -0.04 -0.04 2.99 2.99 1t3dA1 LYS 52 HE3 0.15 0.20 -0.01 -0.04 2.99 3.29 1t3dA1 LEU 53 H -0.01 0.48 -0.06 -0.55 8.37 8.23 1t3dA1 LEU 53 HA -0.19 0.10 0.56 -0.75 4.35 4.07 1t3dA1 LEU 53 HB2 -0.02 0.11 -0.00 -0.04 1.64 1.68 1t3dA1 LEU 53 HB3 -0.06 -0.12 0.02 -0.04 1.64 1.44 1t3dA1 LEU 53 HG 0.04 0.12 0.03 -0.04 1.64 1.80 1t3dA1 LEU 53 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.82 1t3dA1 LEU 53 HD23 -0.21 -0.01 -0.14 -0.04 0.89 0.50 1t3dA1 SER 54 H -0.03 0.23 -0.45 -0.55 8.46 7.66 1t3dA1 SER 54 HA 0.00 -0.13 0.39 -0.75 4.49 3.99 1t3dA1 SER 54 HB2 -0.03 0.17 0.18 -0.04 3.95 4.24 1t3dA1 SER 54 HB3 -0.01 0.13 0.05 -0.04 3.93 4.05 1t3dA1 SER 55 H 0.03 0.16 0.25 -0.55 8.46 8.36 1t3dA1 SER 55 HA 0.01 0.19 0.65 -0.75 4.49 4.59 1t3dA1 SER 55 HB2 0.05 -0.05 0.15 -0.04 3.95 4.06 1t3dA1 SER 55 HB3 0.03 0.23 -0.15 -0.04 3.93 3.99 1t3dA1 PRO 56 HA 0.01 0.07 0.51 -0.51 4.44 4.52 1t3dA1 PRO 56 HB2 0.01 0.02 0.06 -0.04 2.28 2.33 1t3dA1 PRO 56 HB3 0.00 0.02 0.11 -0.04 2.02 2.12 1t3dA1 PRO 56 HG2 0.01 0.04 0.09 -0.04 2.03 2.14 1t3dA1 PRO 56 HG3 0.01 0.05 0.09 -0.04 2.03 2.13 1t3dA1 PRO 56 HD2 0.03 0.08 0.22 -0.04 3.68 3.97 1t3dA1 PRO 56 HD3 0.01 0.20 0.21 -0.04 3.65 4.03 1t3dA1 ILE 57 H 0.04 0.10 -0.23 -0.55 8.25 7.62 1t3dA1 ILE 57 HA -0.04 0.08 0.20 -0.75 4.18 3.67 1t3dA1 ILE 57 HB 0.11 0.05 0.04 -0.04 1.89 2.05 1t3dA1 ILE 57 HG12 -0.01 0.00 -0.01 -0.04 1.49 1.43 1t3dA1 ILE 57 HG13 0.04 -0.07 0.01 -0.04 1.21 1.15 1t3dA1 ILE 57 HG23 -0.32 0.00 0.03 -0.04 0.93 0.61 1t3dA1 ILE 57 HD13 0.14 0.01 0.01 -0.04 0.88 1.00 1t3dA1 PRO 59 HA -0.00 0.01 0.35 -0.51 4.44 4.29 1t3dA1 PRO 59 HB2 -0.01 -0.18 -0.02 -0.04 2.28 2.03 1t3dA1 PRO 59 HB3 -0.01 0.10 0.07 -0.04 2.02 2.15 1t3dA1 PRO 59 HG2 -0.01 -0.18 0.05 -0.04 2.03 1.84 1t3dA1 PRO 59 HG3 -0.01 0.07 0.02 -0.04 2.03 2.06 1t3dA1 PRO 59 HD2 -0.02 -0.05 0.45 -0.04 3.68 4.03 1t3dA1 PRO 59 HD3 -0.01 0.17 -0.65 -0.04 3.65 3.12 1t3dA1 ALA 60 H -0.02 0.21 0.13 -0.55 8.40 8.17 1t3dA1 ALA 60 HA -0.04 0.23 0.34 -0.75 4.34 4.11 1t3dA1 ALA 60 HB3 -0.07 0.03 -0.02 -0.04 1.41 1.30 1t3dA1 ILE 61 H -0.03 0.07 -0.25 -0.55 8.25 7.49 1t3dA1 ILE 61 HA -0.03 0.09 0.30 -0.75 4.18 3.78 1t3dA1 ILE 61 HB -0.02 0.00 0.06 -0.04 1.89 1.90 1t3dA1 ILE 61 HG12 -0.01 0.01 -0.06 -0.04 1.49 1.39 1t3dA1 ILE 61 HG13 -0.01 0.02 0.02 -0.04 1.21 1.21 1t3dA1 ILE 61 HG23 -0.01 0.00 -0.05 -0.04 0.93 0.83 1t3dA1 ILE 61 HD13 -0.00 0.00 -0.02 -0.04 0.88 0.82 1t3dA1 ALA 62 H -0.02 0.19 -0.21 -0.55 8.40 7.83 1t3dA1 ALA 62 HA -0.01 0.05 0.57 -0.75 4.34 4.19 1t3dA1 ALA 62 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 1t3dA1 ILE 63 H -0.01 0.56 0.01 -0.55 8.25 8.26 1t3dA1 ILE 63 HA 0.00 -0.00 0.46 -0.75 4.18 3.88 1t3dA1 ILE 63 HB -0.02 0.10 0.12 -0.04 1.89 2.05 1t3dA1 ILE 63 HG12 0.05 -0.06 -0.06 -0.04 1.49 1.39 1t3dA1 ILE 63 HG13 0.02 0.12 -0.06 -0.04 1.21 1.26 1t3dA1 ILE 63 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.72 1t3dA1 ILE 63 HD13 0.03 0.02 -0.27 -0.04 0.88 0.62 1t3dA1 ARG 64 H -0.04 0.54 -0.28 -0.55 8.46 8.13 1t3dA1 ARG 64 HA -0.07 0.04 0.12 -0.75 4.34 3.68 1t3dA1 ARG 64 HB2 -0.07 0.13 0.07 -0.04 1.90 1.99 1t3dA1 ARG 64 HB3 -0.04 0.05 0.02 -0.04 1.80 1.79 1t3dA1 ARG 64 HG2 -0.04 -0.09 -0.12 -0.04 1.67 1.38 1t3dA1 ARG 64 HG3 -0.05 0.05 -0.16 -0.04 1.67 1.47 1t3dA1 ARG 64 HD2 -0.05 0.04 -0.12 -0.04 3.22 3.05 1t3dA1 ARG 64 HD3 0.00 -0.03 -0.08 -0.04 3.22 3.07 1t3dA1 GLU 65 H -0.03 0.37 -0.18 -0.55 8.60 8.22 1t3dA1 GLU 65 HA -0.04 0.01 0.53 -0.75 4.29 4.04 1t3dA1 GLU 65 HB2 -0.02 0.11 0.08 -0.04 2.09 2.23 1t3dA1 GLU 65 HB3 -0.02 -0.06 0.05 -0.04 1.99 1.92 1t3dA1 GLU 65 HG2 -0.02 -0.05 0.05 -0.04 2.34 2.28 1t3dA1 GLU 65 HG3 -0.02 0.26 0.17 -0.04 2.34 2.70 1t3dA1 VAL 66 H -0.03 0.46 -0.24 -0.55 8.24 7.88 1t3dA1 VAL 66 HA 0.01 0.00 0.47 -0.75 4.13 3.86 1t3dA1 VAL 66 HB -0.01 0.21 0.21 -0.04 2.12 2.49 1t3dA1 VAL 66 HG13 0.07 -0.02 -0.10 -0.04 0.97 0.88 1t3dA1 VAL 66 HG23 0.03 0.01 0.01 -0.04 0.95 0.95 1t3dA1 VAL 67 H -0.12 0.57 -0.03 -0.55 8.24 8.11 1t3dA1 VAL 67 HA -0.37 0.02 0.36 -0.75 4.13 3.38 1t3dA1 VAL 67 HB -0.19 0.08 0.12 -0.04 2.12 2.09 1t3dA1 VAL 67 HG13 -0.54 0.00 -0.10 -0.04 0.97 0.29 1t3dA1 VAL 67 HG23 -0.12 0.05 -0.04 -0.04 0.95 0.79 1t3dA1 GLU 68 H -0.16 0.62 -0.17 -0.55 8.60 8.34 1t3dA1 GLU 68 HA -0.13 0.00 0.38 -0.75 4.29 3.78 1t3dA1 GLU 68 HB2 -0.07 0.06 0.12 -0.04 2.09 2.16 1t3dA1 GLU 68 HB3 -0.05 -0.08 0.02 -0.04 1.99 1.83 1t3dA1 GLU 68 HG2 -0.08 0.09 0.06 -0.04 2.34 2.37 1t3dA1 GLU 68 HG3 -0.04 -0.03 -0.04 -0.04 2.34 2.19 1t3dA1 GLU 69 H -0.15 0.62 -0.20 -0.55 8.60 8.32 1t3dA1 GLU 69 HA -0.10 -0.03 0.49 -0.75 4.29 3.89 1t3dA1 GLU 69 HB2 -0.03 0.07 0.17 -0.04 2.09 2.26 1t3dA1 GLU 69 HB3 -0.07 0.14 0.19 -0.04 1.99 2.21 1t3dA1 GLU 69 HG2 0.10 -0.02 -0.10 -0.04 2.34 2.28 1t3dA1 GLU 69 HG3 0.05 -0.06 0.05 -0.04 2.34 2.34 1t3dA1 ALA 70 H -0.54 0.51 -0.22 -0.55 8.40 7.60 1t3dA1 ALA 70 HA -2.42 -0.01 0.37 -0.75 4.34 1.52 1t3dA1 ALA 70 HB3 -0.94 0.03 0.09 -0.04 1.41 0.55 1t3dA1 TYR 71 H -0.45 0.57 -0.05 -0.55 8.29 7.81 1t3dA1 TYR 71 HA -0.25 0.15 0.28 -0.75 4.56 3.98 1t3dA1 TYR 71 HB2 -0.17 0.03 0.11 -0.04 3.06 2.99 1t3dA1 TYR 71 HB3 -0.14 -0.11 -0.00 -0.04 2.98 2.69 1t3dA1 TYR 71 HD2 -0.16 -0.00 -0.06 -0.04 7.15 6.89 1t3dA1 TYR 71 HE2 -0.09 0.00 -0.04 -0.04 6.85 6.68 1t3dA1 ALA 72 H -0.11 0.61 -0.21 -0.55 8.40 8.14 1t3dA1 ALA 72 HA -0.04 -0.04 0.49 -0.75 4.34 4.00 1t3dA1 ALA 72 HB3 -0.04 -0.01 0.09 -0.04 1.41 1.41 1t3dA1 ALA 73 H -0.19 0.49 -0.17 -0.55 8.40 7.98 1t3dA1 ALA 73 HA 0.05 -0.00 0.51 -0.75 4.34 4.14 1t3dA1 ALA 73 HB3 0.16 -0.01 0.10 -0.04 1.41 1.62 1t3dA1 ASP 74 H -0.15 0.46 -0.36 -0.55 8.40 7.80 1t3dA1 ASP 74 HA 0.04 0.03 0.74 -0.75 4.63 4.68 1t3dA1 ASP 74 HB2 0.18 0.03 -0.18 -0.04 2.71 2.70 1t3dA1 ASP 74 HB3 -0.10 0.08 0.09 -0.04 2.70 2.72 1t3dA1 PRO 75 HA -0.09 0.16 0.63 -0.51 4.44 4.62 1t3dA1 PRO 75 HB2 -0.05 -0.10 -0.05 -0.04 2.28 2.04 1t3dA1 PRO 75 HB3 -0.07 -0.01 0.13 -0.04 2.02 2.04 1t3dA1 PRO 75 HG2 -0.01 -0.07 0.05 -0.04 2.03 1.95 1t3dA1 PRO 75 HG3 -0.03 0.09 0.07 -0.04 2.03 2.13 1t3dA1 PRO 75 HD2 0.01 0.03 0.08 -0.04 3.68 3.75 1t3dA1 PRO 75 HD3 -0.01 0.33 -0.36 -0.04 3.65 3.57 1t3dA1 GLU 76 H -0.00 0.12 -0.33 -0.55 8.60 7.84 1t3dA1 GLU 76 HA -0.02 -0.02 0.37 -0.75 4.29 3.87 1t3dA1 GLU 76 HB2 0.03 0.09 0.04 -0.04 2.09 2.21 1t3dA1 GLU 76 HB3 0.02 -0.01 0.09 -0.04 1.99 2.06 1t3dA1 GLU 76 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 1t3dA1 GLU 76 HG3 0.03 0.03 0.03 -0.04 2.34 2.38 1t3dA1 ILE 78 HA -0.32 -0.03 0.32 -0.75 4.18 3.39 1t3dA1 ILE 78 HB -0.22 0.18 0.14 -0.04 1.89 1.94 1t3dA1 ILE 78 HG12 -1.04 -0.04 0.08 -0.04 1.49 0.46 1t3dA1 ILE 78 HG13 -0.77 0.11 0.17 -0.04 1.21 0.69 1t3dA1 ILE 78 HG23 -0.22 -0.04 -0.12 -0.04 0.93 0.50 1t3dA1 ILE 78 HD13 -0.30 -0.03 0.07 -0.04 0.88 0.59 1t3dA1 ALA 79 H -0.08 0.38 -0.64 -0.55 8.40 7.51 1t3dA1 ALA 79 HA -0.02 -0.03 0.49 -0.75 4.34 4.02 1t3dA1 ALA 79 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 1t3dA1 SER 80 H -0.01 0.61 0.34 -0.55 8.46 8.85 1t3dA1 SER 80 HA 0.03 -0.04 0.36 -0.75 4.49 4.10 1t3dA1 SER 80 HB2 0.02 0.06 0.00 -0.04 3.95 3.99 1t3dA1 SER 80 HB3 0.04 0.02 -0.05 -0.04 3.93 3.90 1t3dA1 ALA 81 H 0.01 0.20 -0.16 -0.55 8.40 7.90 1t3dA1 ALA 81 HA 0.14 0.06 0.45 -0.75 4.34 4.24 1t3dA1 ALA 81 HB3 0.12 0.06 0.06 -0.04 1.41 1.61 1t3dA1 ALA 82 H 0.05 0.55 -0.16 -0.55 8.40 8.29 1t3dA1 ALA 82 HA 0.11 0.02 0.51 -0.75 4.34 4.22 1t3dA1 ALA 82 HB3 0.04 0.03 0.14 -0.04 1.41 1.58 1t3dA1 CYS 83 H 0.06 0.56 -0.09 -0.55 8.50 8.49 1t3dA1 CYS 83 HA 0.06 0.04 0.51 -0.75 4.58 4.44 1t3dA1 CYS 83 HB2 0.05 0.09 0.20 -0.04 2.97 3.27 1t3dA1 CYS 83 HB3 0.04 -0.05 0.02 -0.04 2.97 2.94 1t3dA1 ASP 84 H 0.13 0.54 -0.04 -0.55 8.40 8.48 1t3dA1 ASP 84 HA 0.10 -0.02 0.61 -0.75 4.63 4.56 1t3dA1 ASP 84 HB2 0.35 0.13 0.21 -0.04 2.71 3.35 1t3dA1 ASP 84 HB3 0.27 0.12 0.08 -0.04 2.70 3.12 1t3dA1 ILE 85 H 0.17 0.53 -0.14 -0.55 8.25 8.26 1t3dA1 ILE 85 HA -0.14 0.03 0.53 -0.75 4.18 3.85 1t3dA1 ILE 85 HB 0.07 0.09 0.21 -0.04 1.89 2.22 1t3dA1 ILE 85 HG12 -0.65 -0.06 0.03 -0.04 1.49 0.76 1t3dA1 ILE 85 HG13 -0.13 0.14 0.04 -0.04 1.21 1.22 1t3dA1 ILE 85 HG23 0.05 -0.02 -0.08 -0.04 0.93 0.84 1t3dA1 ILE 85 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.76 1t3dA1 GLN 86 H 0.08 0.50 -0.04 -0.55 8.47 8.47 1t3dA1 GLN 86 HA -0.01 -0.02 0.48 -0.75 4.36 4.06 1t3dA1 GLN 86 HB2 0.08 0.08 0.21 -0.04 2.15 2.48 1t3dA1 GLN 86 HB3 0.04 0.03 -0.05 -0.04 2.02 2.00 1t3dA1 GLN 86 HG2 0.27 -0.03 0.05 -0.04 2.40 2.66 1t3dA1 GLN 86 HG3 0.12 -0.03 0.02 -0.04 2.39 2.45 1t3dA1 GLN 86 HE21 0.11 0.01 -0.02 -0.04 6.97 7.03 1t3dA1 GLN 86 HE22 0.14 -0.03 -0.01 -0.04 7.69 7.75 1t3dA1 ALA 87 H 0.03 0.55 -0.21 -0.55 8.40 8.22 1t3dA1 ALA 87 HA -0.00 0.01 0.34 -0.75 4.34 3.94 1t3dA1 ALA 87 HB3 0.02 0.05 -0.02 -0.04 1.41 1.43 1t3dA1 VAL 88 H -0.01 0.45 -0.26 -0.55 8.24 7.86 1t3dA1 VAL 88 HA -0.04 0.04 0.24 -0.75 4.13 3.61 1t3dA1 VAL 88 HB -0.09 0.08 0.15 -0.04 2.12 2.21 1t3dA1 VAL 88 HG13 -0.08 -0.04 -0.10 -0.04 0.97 0.71 1t3dA1 VAL 88 HG23 0.00 0.04 -0.04 -0.04 0.95 0.92 1t3dA1 ARG 89 H -0.11 0.49 -0.11 -0.55 8.46 8.17 1t3dA1 ARG 89 HA -0.14 0.04 0.30 -0.75 4.34 3.79 1t3dA1 ARG 89 HB2 -0.30 -0.04 -0.07 -0.04 1.90 1.45 1t3dA1 ARG 89 HB3 -0.30 0.03 0.08 -0.04 1.80 1.57 1t3dA1 ARG 89 HG2 -0.27 0.10 -0.38 -0.04 1.67 1.08 1t3dA1 ARG 89 HG3 -0.30 -0.09 -0.36 -0.04 1.67 0.88 1t3dA1 ARG 89 HD2 -1.34 -0.18 -0.26 -0.04 3.22 1.39 1t3dA1 ARG 89 HD3 -1.10 0.01 -0.12 -0.04 3.22 1.97 1t3dA1 THR 90 H -0.09 0.58 -0.17 -0.55 8.28 8.05 1t3dA1 THR 90 HA -0.07 0.06 0.57 -0.75 4.39 4.19 1t3dA1 THR 90 HB -0.03 -0.06 0.03 -0.04 4.32 4.23 1t3dA1 THR 90 HG23 -0.05 -0.03 -0.01 -0.04 1.22 1.09 1t3dA1 ARG 91 H -0.05 0.38 -0.20 -0.55 8.46 8.04 1t3dA1 ARG 91 HA -0.02 0.14 0.65 -0.75 4.34 4.35 1t3dA1 ARG 91 HB2 -0.03 -0.01 0.03 -0.04 1.90 1.85 1t3dA1 ARG 91 HB3 -0.02 0.00 0.09 -0.04 1.80 1.83 1t3dA1 ARG 91 HG2 -0.01 0.02 -0.10 -0.04 1.67 1.53 1t3dA1 ARG 91 HG3 -0.02 -0.08 -0.04 -0.04 1.67 1.49 1t3dA1 ARG 91 HD2 -0.01 -0.09 -0.11 -0.04 3.22 2.97 1t3dA1 ARG 91 HD3 -0.01 0.34 -0.04 -0.04 3.22 3.48 1t3dA1 ASP 92 H -0.05 0.54 -0.04 -0.55 8.40 8.30 1t3dA1 ASP 92 HA -0.04 0.15 0.81 -0.75 4.63 4.79 1t3dA1 ASP 92 HB2 -0.07 -0.01 0.04 -0.04 2.71 2.63 1t3dA1 ASP 92 HB3 -0.07 0.20 0.22 -0.04 2.70 3.02 1t3dA1 PRO 93 HA -0.03 0.20 0.37 -0.51 4.44 4.47 1t3dA1 PRO 93 HB2 -0.01 -0.05 -0.00 -0.04 2.28 2.18 1t3dA1 PRO 93 HB3 -0.02 0.06 0.08 -0.04 2.02 2.10 1t3dA1 PRO 93 HG2 -0.01 -0.06 0.06 -0.04 2.03 1.98 1t3dA1 PRO 93 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 1t3dA1 PRO 93 HD2 -0.02 0.01 0.27 -0.04 3.68 3.90 1t3dA1 PRO 93 HD3 -0.02 0.45 0.19 -0.04 3.65 4.24 1t3dA1 ALA 94 H -0.03 0.08 -0.31 -0.55 8.40 7.59 1t3dA1 ALA 94 HA -0.01 0.11 0.68 -0.75 4.34 4.37 1t3dA1 ALA 94 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.38 1t3dA1 VAL 95 H -0.05 0.65 -0.34 -0.55 8.24 7.95 1t3dA1 VAL 95 HA -0.03 0.03 0.91 -0.75 4.13 4.29 1t3dA1 VAL 95 HB -0.08 0.31 0.11 -0.04 2.12 2.43 1t3dA1 VAL 95 HG13 -0.09 -0.07 -0.09 -0.04 0.97 0.69 1t3dA1 VAL 95 HG23 -0.05 -0.05 -0.16 -0.04 0.95 0.65 1t3dA1 ASP 96 H -0.04 0.08 0.08 -0.55 8.40 7.98 1t3dA1 ASP 96 HA -0.08 0.35 0.87 -0.75 4.63 5.02 1t3dA1 ASP 96 HB2 -0.04 -0.03 0.16 -0.04 2.71 2.76 1t3dA1 ASP 96 HB3 -0.04 0.10 -0.06 -0.04 2.70 2.66 1t3dA1 LYS 97 H -0.08 0.19 0.00 -0.55 8.42 7.98 1t3dA1 LYS 97 HA -0.06 0.20 0.86 -0.75 4.32 4.56 1t3dA1 LYS 97 HB2 -0.01 -0.02 0.04 -0.04 1.87 1.84 1t3dA1 LYS 97 HB3 -0.01 -0.15 0.04 -0.04 1.79 1.63 1t3dA1 LYS 97 HG2 -0.02 0.09 -0.00 -0.04 1.46 1.49 1t3dA1 LYS 97 HG3 -0.02 0.00 -0.38 -0.04 1.46 1.02 1t3dA1 LYS 97 HD2 -0.03 -0.05 -0.01 -0.04 1.69 1.56 1t3dA1 LYS 97 HD3 -0.03 0.05 -0.03 -0.04 1.68 1.63 1t3dA1 LYS 97 HE2 0.03 -0.06 -0.04 -0.04 2.99 2.87 1t3dA1 LYS 97 HE3 0.00 0.04 -0.04 -0.04 2.99 2.95 1t3dA1 TYR 98 H 0.14 0.20 0.10 -0.55 8.29 8.18 1t3dA1 TYR 98 HA -0.09 0.18 0.50 -0.75 4.56 4.40 1t3dA1 TYR 98 HB2 -0.09 -0.04 0.03 -0.04 3.06 2.92 1t3dA1 TYR 98 HB3 -0.07 0.03 0.02 -0.04 2.98 2.92 1t3dA1 TYR 98 HD2 -0.05 -0.02 0.00 -0.04 7.15 7.04 1t3dA1 TYR 98 HE2 -0.03 0.01 -0.01 -0.04 6.85 6.78 1t3dA1 SER 99 H 0.01 0.05 -0.16 -0.55 8.46 7.82 1t3dA1 SER 99 HA -0.05 0.10 0.31 -0.75 4.49 4.10 1t3dA1 SER 99 HB2 -0.08 0.05 -0.01 -0.04 3.95 3.87 1t3dA1 SER 99 HB3 -0.10 0.06 0.08 -0.04 3.93 3.94 1t3dA1 THR 100 H -0.03 0.17 -0.46 -0.55 8.28 7.41 1t3dA1 THR 100 HA 0.08 0.02 0.14 -0.75 4.39 3.87 1t3dA1 THR 100 HB -0.01 0.17 0.12 -0.04 4.32 4.57 1t3dA1 THR 100 HG23 0.17 0.01 -0.07 -0.04 1.22 1.29 1t3dA1 PRO 101 HA -0.15 -0.04 0.50 -0.51 4.44 4.23 1t3dA1 PRO 101 HB2 -1.00 0.06 -0.03 -0.04 2.28 1.27 1t3dA1 PRO 101 HB3 -0.26 0.03 0.10 -0.04 2.02 1.85 1t3dA1 PRO 101 HG2 -0.32 0.11 0.11 -0.04 2.03 1.89 1t3dA1 PRO 101 HG3 -0.20 0.08 0.10 -0.04 2.03 1.97 1t3dA1 PRO 101 HD2 -0.13 0.17 -0.28 -0.04 3.68 3.40 1t3dA1 PRO 101 HD3 -0.11 0.11 0.10 -0.04 3.65 3.71 1t3dA1 LEU 102 H -0.31 0.23 -0.26 -0.55 8.37 7.49 1t3dA1 LEU 102 HA 0.02 0.05 0.29 -0.75 4.35 3.96 1t3dA1 LEU 102 HB2 -0.13 -0.05 0.03 -0.04 1.64 1.45 1t3dA1 LEU 102 HB3 -0.05 0.09 0.07 -0.04 1.64 1.71 1t3dA1 LEU 102 HG 0.12 0.05 -0.26 -0.04 1.64 1.51 1t3dA1 LEU 102 HD13 0.28 0.01 -0.10 -0.04 0.93 1.08 1t3dA1 LEU 102 HD23 0.21 -0.03 -0.09 -0.04 0.89 0.93 1t3dA1 LEU 103 H -0.13 0.40 -0.20 -0.55 8.37 7.89 1t3dA1 LEU 103 HA 0.02 0.09 0.40 -0.75 4.35 4.12 1t3dA1 LEU 103 HB2 -0.87 0.02 0.03 -0.04 1.64 0.79 1t3dA1 LEU 103 HB3 -0.88 -0.04 -0.07 -0.04 1.64 0.61 1t3dA1 LEU 103 HG -0.13 0.03 -0.06 -0.04 1.64 1.45 1t3dA1 LEU 103 HD13 -0.01 -0.04 -0.11 -0.04 0.93 0.73 1t3dA1 LEU 103 HD23 -0.17 -0.00 -0.08 -0.04 0.89 0.60 1t3dA1 TYR 104 H 0.03 0.34 -0.04 -0.55 8.29 8.06 1t3dA1 TYR 104 HA 0.23 0.21 0.76 -0.75 4.56 5.01 1t3dA1 TYR 104 HB2 0.04 0.05 0.02 -0.04 3.06 3.13 1t3dA1 TYR 104 HB3 0.07 -0.05 -0.00 -0.04 2.98 2.96 1t3dA1 TYR 104 HD2 0.11 0.04 -0.08 -0.04 7.15 7.19 1t3dA1 TYR 104 HE2 0.16 -0.03 -0.07 -0.04 6.85 6.87 1t3dA1 LEU 105 H -0.11 0.40 0.16 -0.55 8.37 8.28 1t3dA1 LEU 105 HA -0.02 0.07 0.40 -0.75 4.35 4.05 1t3dA1 LEU 105 HB2 -0.09 0.05 0.28 -0.04 1.64 1.84 1t3dA1 LEU 105 HB3 -0.06 -0.05 0.08 -0.04 1.64 1.57 1t3dA1 LEU 105 HG 0.02 0.07 -0.15 -0.04 1.64 1.53 1t3dA1 LEU 105 HD13 -0.06 0.00 -0.05 -0.04 0.93 0.78 1t3dA1 LEU 105 HD23 0.02 0.01 -0.13 -0.04 0.89 0.74 1t3dA1 LYS 106 H -0.06 0.23 0.29 -0.55 8.42 8.32 1t3dA1 LYS 106 HA -0.41 0.06 0.22 -0.75 4.32 3.44 1t3dA1 LYS 106 HB2 -0.21 0.03 0.15 -0.04 1.87 1.80 1t3dA1 LYS 106 HB3 0.00 0.06 0.20 -0.04 1.79 2.01 1t3dA1 LYS 106 HG2 0.01 -0.11 0.12 -0.04 1.46 1.43 1t3dA1 LYS 106 HG3 0.01 0.07 -0.16 -0.04 1.46 1.35 1t3dA1 LYS 106 HD2 0.16 0.05 0.09 -0.04 1.69 1.95 1t3dA1 LYS 106 HD3 0.10 -0.06 0.10 -0.04 1.68 1.78 1t3dA1 LYS 106 HE2 0.07 0.14 0.16 -0.04 2.99 3.33 1t3dA1 LYS 106 HE3 0.08 0.08 -0.03 -0.04 2.99 3.09 1t3dA1 GLY 107 H -0.08 0.07 -0.21 -0.55 8.43 7.66 1t3dA1 GLY 107 HA2 -0.04 0.05 0.42 -0.51 4.01 3.93 1t3dA1 GLY 107 HA3 -0.03 0.37 0.23 -0.51 4.01 4.07 1t3dA1 PHE 108 H -0.01 0.14 -0.17 -0.55 8.34 7.74 1t3dA1 PHE 108 HA -0.07 0.09 0.52 -0.75 4.62 4.41 1t3dA1 PHE 108 HB2 -0.11 -0.04 0.07 -0.04 3.15 3.03 1t3dA1 PHE 108 HB3 -0.28 0.25 0.14 -0.04 3.06 3.12 1t3dA1 PHE 108 HD2 -0.05 0.13 -0.19 -0.04 7.28 7.13 1t3dA1 PHE 108 HE2 0.08 0.06 -0.06 -0.04 7.38 7.42 1t3dA1 PHE 108 HZ 0.06 -0.07 -0.08 -0.04 7.32 7.19 1t3dA1 HIS 109 H -0.37 0.44 -0.13 -0.55 8.41 7.80 1t3dA1 HIS 109 HA -0.18 0.04 0.39 -0.75 4.63 4.13 1t3dA1 HIS 109 HB2 -0.96 0.08 0.07 -0.04 3.26 2.41 1t3dA1 HIS 109 HB3 -0.28 -0.04 -0.03 -0.04 3.20 2.81 1t3dA1 HIS 109 HD2 0.25 -0.07 -0.10 -0.04 6.97 7.01 1t3dA1 HIS 109 HE1 0.11 0.04 -0.46 -0.04 7.75 7.40 1t3dA1 ALA 110 H -0.17 0.63 -0.20 -0.55 8.40 8.11 1t3dA1 ALA 110 HA 0.25 -0.01 0.31 -0.75 4.34 4.14 1t3dA1 ALA 110 HB3 0.08 0.03 0.03 -0.04 1.41 1.52 1t3dA1 LEU 111 H -0.09 0.51 -0.31 -0.55 8.37 7.93 1t3dA1 LEU 111 HA 0.04 0.01 0.42 -0.75 4.35 4.06 1t3dA1 LEU 111 HB2 -0.06 0.18 0.08 -0.04 1.64 1.79 1t3dA1 LEU 111 HB3 -0.20 0.11 0.14 -0.04 1.64 1.65 1t3dA1 LEU 111 HG -0.03 -0.08 -0.15 -0.04 1.64 1.33 1t3dA1 LEU 111 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.74 1t3dA1 LEU 111 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.69 1t3dA1 GLN 112 H -0.25 0.55 -0.13 -0.55 8.47 8.09 1t3dA1 GLN 112 HA -0.04 0.01 0.49 -0.75 4.36 4.07 1t3dA1 GLN 112 HB2 -0.13 0.14 0.06 -0.04 2.15 2.18 1t3dA1 GLN 112 HB3 -0.03 -0.07 0.05 -0.04 2.02 1.92 1t3dA1 GLN 112 HG2 -1.15 0.33 0.05 -0.04 2.40 1.58 1t3dA1 GLN 112 HG3 -0.44 -0.07 -0.00 -0.04 2.39 1.84 1t3dA1 GLN 112 HE21 -0.16 -0.04 -0.08 -0.04 6.97 6.65 1t3dA1 GLN 112 HE22 -1.07 0.16 0.02 -0.04 7.69 6.75 1t3dA1 ALA 113 H 0.04 0.54 -0.23 -0.55 8.40 8.21 1t3dA1 ALA 113 HA 0.03 -0.01 0.49 -0.75 4.34 4.10 1t3dA1 ALA 113 HB3 0.13 0.03 0.06 -0.04 1.41 1.60 1t3dA1 TYR 114 H 0.15 0.62 -0.20 -0.55 8.29 8.32 1t3dA1 TYR 114 HA 0.02 -0.02 0.43 -0.75 4.56 4.24 1t3dA1 TYR 114 HB2 -0.01 -0.03 0.02 -0.04 3.06 2.99 1t3dA1 TYR 114 HB3 -0.02 0.17 0.16 -0.04 2.98 3.25 1t3dA1 TYR 114 HD2 -0.03 0.07 -0.13 -0.04 7.15 7.03 1t3dA1 TYR 114 HE2 -0.06 0.14 -0.08 -0.04 6.85 6.81 1t3dA1 ARG 115 H 0.01 0.38 -0.36 -0.55 8.46 7.93 1t3dA1 ARG 115 HA -0.50 0.05 0.25 -0.75 4.34 3.38 1t3dA1 ARG 115 HB2 0.02 0.17 0.13 -0.04 1.90 2.18 1t3dA1 ARG 115 HB3 0.02 -0.07 0.01 -0.04 1.80 1.72 1t3dA1 ARG 115 HG2 0.10 0.01 -0.01 -0.04 1.67 1.73 1t3dA1 ARG 115 HG3 0.13 0.25 0.05 -0.04 1.67 2.05 1t3dA1 ARG 115 HD2 0.05 -0.05 -0.07 -0.04 3.22 3.11 1t3dA1 ARG 115 HD3 0.06 -0.03 -0.08 -0.04 3.22 3.13 1t3dA1 ILE 116 H -0.04 0.38 -0.34 -0.55 8.25 7.69 1t3dA1 ILE 116 HA 0.04 0.02 0.39 -0.75 4.18 3.87 1t3dA1 ILE 116 HB -0.01 0.14 0.09 -0.04 1.89 2.07 1t3dA1 ILE 116 HG12 -0.05 0.30 0.11 -0.04 1.49 1.81 1t3dA1 ILE 116 HG13 -0.13 -0.05 -0.00 -0.04 1.21 0.99 1t3dA1 ILE 116 HG23 -0.01 -0.03 -0.12 -0.04 0.93 0.73 1t3dA1 ILE 116 HD13 -0.31 -0.03 -0.04 -0.04 0.88 0.46 1t3dA1 GLY 117 H -0.02 0.59 -0.04 -0.55 8.43 8.41 1t3dA1 GLY 117 HA2 0.08 -0.09 0.49 -0.51 4.01 3.97 1t3dA1 GLY 117 HA3 0.01 0.10 0.37 -0.51 4.01 3.98 1t3dA1 HIS 118 H -0.17 0.72 -0.15 -0.55 8.41 8.26 1t3dA1 HIS 118 HA -0.01 0.13 0.46 -0.75 4.63 4.46 1t3dA1 HIS 118 HB2 -0.79 0.10 0.11 -0.04 3.26 2.65 1t3dA1 HIS 118 HB3 -0.24 0.06 0.10 -0.04 3.20 3.08 1t3dA1 HIS 118 HD2 0.09 -0.07 -0.14 -0.04 6.97 6.80 1t3dA1 HIS 118 HE1 0.10 0.02 -0.23 -0.04 7.75 7.60 1t3dA1 TRP 119 H 0.27 0.52 -0.13 -0.55 7.97 8.07 1t3dA1 TRP 119 HA 0.02 0.02 0.50 -0.75 4.62 4.40 1t3dA1 TRP 119 HB2 0.03 0.08 0.13 -0.04 3.23 3.42 1t3dA1 TRP 119 HB3 -0.01 0.08 0.19 -0.04 3.23 3.45 1t3dA1 TRP 119 HD1 0.04 -0.00 0.01 -0.04 7.22 7.23 1t3dA1 TRP 119 HE1 0.02 -0.00 -0.06 -0.04 10.20 10.12 1t3dA1 TRP 119 HE3 -0.03 0.08 -0.09 -0.04 7.59 7.52 1t3dA1 TRP 119 HZ2 -0.00 -0.01 -0.04 -0.04 7.44 7.34 1t3dA1 TRP 119 HZ3 -0.03 -0.03 -0.06 -0.04 7.13 6.97 1t3dA1 TRP 119 HH2 -0.02 -0.04 -0.11 -0.04 7.19 6.98 1t3dA1 LEU 120 H 0.24 0.58 -0.13 -0.55 8.37 8.51 1t3dA1 LEU 120 HA -0.33 -0.03 0.39 -0.75 4.35 3.63 1t3dA1 LEU 120 HB2 0.12 0.14 0.19 -0.04 1.64 2.05 1t3dA1 LEU 120 HB3 0.04 -0.04 0.01 -0.04 1.64 1.61 1t3dA1 LEU 120 HG 0.40 0.16 0.05 -0.04 1.64 2.21 1t3dA1 LEU 120 HD13 0.13 -0.04 -0.13 -0.04 0.93 0.85 1t3dA1 LEU 120 HD23 0.15 -0.03 -0.00 -0.04 0.89 0.96 1t3dA1 TRP 121 H 0.17 0.82 -0.07 -0.55 7.97 8.35 1t3dA1 TRP 121 HA -0.11 -0.15 0.26 -0.75 4.62 3.87 1t3dA1 TRP 121 HB2 -0.08 0.00 0.02 -0.04 3.23 3.13 1t3dA1 TRP 121 HB3 -0.20 0.25 0.07 -0.04 3.23 3.32 1t3dA1 TRP 121 HD1 -0.15 0.10 -0.24 -0.04 7.22 6.88 1t3dA1 TRP 121 HE1 0.01 0.00 -0.07 -0.04 10.20 10.10 1t3dA1 TRP 121 HE3 -0.06 0.01 -0.01 -0.04 7.59 7.48 1t3dA1 TRP 121 HZ2 0.09 -0.00 -0.04 -0.04 7.44 7.45 1t3dA1 TRP 121 HZ3 -0.01 -0.00 -0.02 -0.04 7.13 7.06 1t3dA1 TRP 121 HH2 0.15 -0.02 -0.03 -0.04 7.19 7.25 1t3dA1 ASN 122 H -0.06 0.63 -0.24 -0.55 8.53 8.31 1t3dA1 ASN 122 HA -0.10 -0.00 0.34 -0.75 4.76 4.24 1t3dA1 ASN 122 HB2 -0.19 0.14 0.17 -0.04 2.88 2.96 1t3dA1 ASN 122 HB3 -0.12 -0.08 0.05 -0.04 2.79 2.59 1t3dA1 ASN 122 HD21 -0.36 -0.00 -0.02 -0.04 7.03 6.60 1t3dA1 ASN 122 HD22 -0.04 -0.04 -0.03 -0.04 7.74 7.58 1t3dA1 GLN 123 H -0.43 0.41 -0.25 -0.55 8.47 7.66 1t3dA1 GLN 123 HA -0.31 0.07 0.54 -0.75 4.36 3.91 1t3dA1 GLN 123 HB2 -0.48 -0.08 0.01 -0.04 2.15 1.56 1t3dA1 GLN 123 HB3 -0.42 -0.07 0.12 -0.04 2.02 1.60 1t3dA1 GLN 123 HG2 -1.33 0.48 0.11 -0.04 2.40 1.62 1t3dA1 GLN 123 HG3 -1.70 -0.10 -0.02 -0.04 2.39 0.53 1t3dA1 GLN 123 HE21 -0.42 -0.06 -0.03 -0.04 6.97 6.42 1t3dA1 GLN 123 HE22 -0.91 0.34 0.13 -0.04 7.69 7.21 1t3dA1 GLY 124 H -0.31 0.44 -0.38 -0.55 8.43 7.64 1t3dA1 GLY 124 HA2 -0.31 0.02 0.29 -0.51 4.01 3.50 1t3dA1 GLY 124 HA3 -0.21 0.17 0.92 -0.51 4.01 4.38 1t3dA1 ARG 125 H -0.23 0.51 -0.02 -0.55 8.46 8.17 1t3dA1 ARG 125 HA -0.12 0.06 0.72 -0.75 4.34 4.25 1t3dA1 ARG 125 HB2 -0.11 0.10 0.14 -0.04 1.90 1.99 1t3dA1 ARG 125 HB3 -0.04 -0.13 0.12 -0.04 1.80 1.70 1t3dA1 ARG 125 HG2 -0.08 -0.02 -0.07 -0.04 1.67 1.46 1t3dA1 ARG 125 HG3 -0.16 0.07 -0.16 -0.04 1.67 1.37 1t3dA1 ARG 125 HD2 -0.07 0.04 -0.03 -0.04 3.22 3.11 1t3dA1 ARG 125 HD3 -0.08 0.03 0.00 -0.04 3.22 3.13 1t3dA1 ARG 126 H -0.21 0.45 -0.09 -0.55 8.46 8.06 1t3dA1 ARG 126 HA 0.01 0.10 0.22 -0.75 4.34 3.91 1t3dA1 ARG 126 HB2 -0.27 0.01 0.08 -0.04 1.90 1.67 1t3dA1 ARG 126 HB3 -0.29 -0.01 -0.02 -0.04 1.80 1.44 1t3dA1 ARG 126 HG2 -1.52 0.02 -0.02 -0.04 1.67 0.11 1t3dA1 ARG 126 HG3 -0.65 0.07 -0.07 -0.04 1.67 0.98 1t3dA1 ARG 126 HD2 -0.58 -0.01 0.01 -0.04 3.22 2.60 1t3dA1 ARG 126 HD3 -1.37 -0.04 -0.01 -0.04 3.22 1.75 1t3dA1 ALA 127 H -0.05 0.14 -0.06 -0.55 8.40 7.88 1t3dA1 ALA 127 HA 0.05 0.09 0.39 -0.75 4.34 4.12 1t3dA1 ALA 127 HB3 -0.01 0.02 0.09 -0.04 1.41 1.48 1t3dA1 LEU 128 H 0.03 0.11 -0.27 -0.55 8.37 7.69 1t3dA1 LEU 128 HA 0.12 0.05 0.26 -0.75 4.35 4.03 1t3dA1 LEU 128 HB2 0.03 -0.03 0.05 -0.04 1.64 1.65 1t3dA1 LEU 128 HB3 0.05 0.12 0.07 -0.04 1.64 1.84 1t3dA1 LEU 128 HG 0.12 0.03 -0.15 -0.04 1.64 1.60 1t3dA1 LEU 128 HD13 0.11 -0.01 0.00 -0.04 0.93 1.00 1t3dA1 LEU 128 HD23 0.06 0.01 -0.03 -0.04 0.89 0.89 1t3dA1 ALA 129 H 0.11 0.37 -0.18 -0.55 8.40 8.14 1t3dA1 ALA 129 HA 0.10 0.02 0.41 -0.75 4.34 4.12 1t3dA1 ALA 129 HB3 0.23 0.02 0.12 -0.04 1.41 1.74 1t3dA1 ILE 130 H 0.15 0.61 -0.12 -0.55 8.25 8.34 1t3dA1 ILE 130 HA 0.00 0.02 0.47 -0.75 4.18 3.92 1t3dA1 ILE 130 HB 0.13 0.11 0.17 -0.04 1.89 2.25 1t3dA1 ILE 130 HG12 0.33 0.14 0.07 -0.04 1.49 1.98 1t3dA1 ILE 130 HG13 0.22 -0.05 -0.00 -0.04 1.21 1.33 1t3dA1 ILE 130 HG23 0.08 -0.02 -0.09 -0.04 0.93 0.86 1t3dA1 ILE 130 HD13 0.00 -0.01 0.01 -0.04 0.88 0.84 1t3dA1 PHE 131 H 0.21 0.48 -0.12 -0.55 8.34 8.36 1t3dA1 PHE 131 HA 0.01 -0.00 0.51 -0.75 4.62 4.38 1t3dA1 PHE 131 HB2 0.01 -0.04 0.11 -0.04 3.15 3.18 1t3dA1 PHE 131 HB3 0.01 0.16 0.21 -0.04 3.06 3.40 1t3dA1 PHE 131 HD2 -0.00 0.02 -0.02 -0.04 7.28 7.24 1t3dA1 PHE 131 HE2 -0.02 -0.00 -0.06 -0.04 7.38 7.27 1t3dA1 PHE 131 HZ -0.02 -0.02 -0.05 -0.04 7.32 7.18 1t3dA1 LEU 132 H 0.07 0.56 -0.08 -0.55 8.37 8.37 1t3dA1 LEU 132 HA -0.41 0.01 0.35 -0.75 4.35 3.55 1t3dA1 LEU 132 HB2 0.02 0.09 0.16 -0.04 1.64 1.87 1t3dA1 LEU 132 HB3 -0.03 0.01 0.02 -0.04 1.64 1.60 1t3dA1 LEU 132 HG 0.23 0.07 0.03 -0.04 1.64 1.93 1t3dA1 LEU 132 HD13 0.08 -0.02 -0.10 -0.04 0.93 0.86 1t3dA1 LEU 132 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 1t3dA1 GLN 133 H -0.06 0.55 -0.07 -0.55 8.47 8.34 1t3dA1 GLN 133 HA -0.04 0.07 0.42 -0.75 4.36 4.05 1t3dA1 GLN 133 HB2 -0.10 0.04 0.18 -0.04 2.15 2.24 1t3dA1 GLN 133 HB3 -0.07 0.09 0.21 -0.04 2.02 2.21 1t3dA1 GLN 133 HG2 -0.04 -0.05 -0.40 -0.04 2.40 1.87 1t3dA1 GLN 133 HG3 -0.05 0.21 -0.15 -0.04 2.39 2.36 1t3dA1 GLN 133 HE21 0.07 -0.07 -0.10 -0.04 6.97 6.83 1t3dA1 GLN 133 HE22 0.00 -0.00 -0.29 -0.04 7.69 7.35 1t3dA1 ASN 134 H -0.12 0.47 -0.18 -0.55 8.53 8.15 1t3dA1 ASN 134 HA -0.06 0.03 0.55 -0.75 4.76 4.51 1t3dA1 ASN 134 HB2 -0.07 0.12 0.15 -0.04 2.88 3.03 1t3dA1 ASN 134 HB3 -0.05 -0.05 0.06 -0.04 2.79 2.71 1t3dA1 ASN 134 HD21 0.00 -0.02 -0.05 -0.04 7.03 6.92 1t3dA1 ASN 134 HD22 -0.01 -0.01 0.00 -0.04 7.74 7.68 1t3dA1 GLN 135 H -0.37 0.56 -0.04 -0.55 8.47 8.07 1t3dA1 GLN 135 HA -0.23 -0.01 0.57 -0.75 4.36 3.94 1t3dA1 GLN 135 HB2 -0.85 -0.01 0.11 -0.04 2.15 1.36 1t3dA1 GLN 135 HB3 -0.44 0.10 0.19 -0.04 2.02 1.82 1t3dA1 GLN 135 HG2 -0.25 0.05 0.01 -0.04 2.40 2.16 1t3dA1 GLN 135 HG3 -0.26 0.00 -0.12 -0.04 2.39 1.98 1t3dA1 GLN 135 HE21 -0.06 -0.09 -0.01 -0.04 6.97 6.76 1t3dA1 GLN 135 HE22 -0.14 0.12 -0.05 -0.04 7.69 7.58 1t3dA1 VAL 136 H -0.17 0.68 -0.15 -0.55 8.24 8.05 1t3dA1 VAL 136 HA -0.25 -0.01 0.38 -0.75 4.13 3.50 1t3dA1 VAL 136 HB -0.02 0.19 0.22 -0.04 2.12 2.47 1t3dA1 VAL 136 HG13 0.20 0.05 -0.03 -0.04 0.97 1.14 1t3dA1 VAL 136 HG23 -0.02 0.00 -0.00 -0.04 0.95 0.89 1t3dA1 SER 137 H -0.06 0.36 -0.15 -0.55 8.46 8.06 1t3dA1 SER 137 HA 0.02 0.04 0.22 -0.75 4.49 4.01 1t3dA1 SER 137 HB2 -0.01 0.02 0.01 -0.04 3.95 3.92 1t3dA1 SER 137 HB3 -0.03 0.06 0.11 -0.04 3.93 4.02 1t3dA1 VAL 138 H -0.08 0.47 -0.21 -0.55 8.24 7.87 1t3dA1 VAL 138 HA -0.02 0.00 0.47 -0.75 4.13 3.83 1t3dA1 VAL 138 HB -0.09 0.15 0.23 -0.04 2.12 2.37 1t3dA1 VAL 138 HG13 -0.04 -0.02 -0.07 -0.04 0.97 0.79 1t3dA1 VAL 138 HG23 -0.03 -0.02 0.05 -0.04 0.95 0.90 1t3dA1 THR 139 H -0.16 0.37 -0.18 -0.55 8.28 7.77 1t3dA1 THR 139 HA -0.10 0.06 0.35 -0.75 4.39 3.94 1t3dA1 THR 139 HB -0.70 -0.03 0.06 -0.04 4.32 3.61 1t3dA1 THR 139 HG23 -0.37 0.02 -0.03 -0.04 1.22 0.80 1t3dA1 PHE 140 H -0.04 0.56 0.10 -0.55 8.34 8.41 1t3dA1 PHE 140 HA 0.05 0.18 0.97 -0.75 4.62 5.07 1t3dA1 PHE 140 HB2 0.03 0.13 0.08 -0.04 3.15 3.35 1t3dA1 PHE 140 HB3 0.06 -0.05 0.07 -0.04 3.06 3.09 1t3dA1 PHE 140 HD2 0.07 0.06 -0.06 -0.04 7.28 7.31 1t3dA1 PHE 140 HE2 0.07 0.02 -0.13 -0.04 7.38 7.30 1t3dA1 PHE 140 HZ -0.02 -0.04 -0.12 -0.04 7.32 7.10 1t3dA1 GLN 141 H 0.07 0.25 -0.22 -0.55 8.47 8.02 1t3dA1 GLN 141 HA 0.05 0.32 0.35 -0.75 4.36 4.32 1t3dA1 GLN 141 HB2 0.08 0.12 -0.09 -0.04 2.15 2.21 1t3dA1 GLN 141 HB3 0.05 -0.17 0.25 -0.04 2.02 2.10 1t3dA1 GLN 141 HG2 0.04 -0.10 -0.03 -0.04 2.40 2.28 1t3dA1 GLN 141 HG3 0.04 0.17 -0.03 -0.04 2.39 2.54 1t3dA1 GLN 141 HE21 0.08 0.12 -0.13 -0.04 6.97 7.00 1t3dA1 GLN 141 HE22 0.04 0.25 -0.09 -0.04 7.69 7.85 1t3dA1 VAL 142 H 0.11 0.23 -0.31 -0.55 8.24 7.73 1t3dA1 VAL 142 HA 0.04 0.23 0.84 -0.75 4.13 4.49 1t3dA1 VAL 142 HB 0.12 -0.05 -0.06 -0.04 2.12 2.09 1t3dA1 VAL 142 HG13 0.02 -0.02 -0.28 -0.04 0.97 0.64 1t3dA1 VAL 142 HG23 0.06 0.09 -0.25 -0.04 0.95 0.82 1t3dA1 ASP 143 H 0.01 0.79 0.11 -0.55 8.40 8.76 1t3dA1 ASP 143 HA 0.00 0.18 0.86 -0.75 4.63 4.92 1t3dA1 ASP 143 HB2 0.01 -0.01 -0.09 -0.04 2.71 2.58 1t3dA1 ASP 143 HB3 0.00 0.04 0.20 -0.04 2.70 2.90 1t3dA1 ILE 144 H 0.01 0.29 -0.01 -0.55 8.25 7.99 1t3dA1 ILE 144 HA -0.05 0.20 0.98 -0.75 4.18 4.56 1t3dA1 ILE 144 HB 0.05 -0.01 0.00 -0.04 1.89 1.88 1t3dA1 ILE 144 HG12 -0.10 0.01 -0.22 -0.04 1.49 1.14 1t3dA1 ILE 144 HG13 -0.02 -0.11 -0.51 -0.04 1.21 0.53 1t3dA1 ILE 144 HG23 -0.21 0.04 -0.23 -0.04 0.93 0.48 1t3dA1 ILE 144 HD13 -0.08 0.02 -0.22 -0.04 0.88 0.56 1t3dA1 HIS 145 H 0.01 0.63 0.19 -0.55 8.41 8.69 1t3dA1 HIS 145 HA -0.10 0.09 0.53 -0.75 4.63 4.39 1t3dA1 HIS 145 HB2 -0.14 0.01 0.08 -0.04 3.26 3.17 1t3dA1 HIS 145 HB3 -0.20 0.01 -0.21 -0.04 3.20 2.76 1t3dA1 HIS 145 HD2 -0.08 0.03 0.01 -0.04 6.97 6.88 1t3dA1 HIS 145 HE1 -1.20 0.05 -0.02 -0.04 7.75 6.53 1t3dA1 PRO 146 HA 0.11 0.18 0.36 -0.51 4.44 4.59 1t3dA1 PRO 146 HB2 -0.08 0.07 -0.20 -0.04 2.28 2.03 1t3dA1 PRO 146 HB3 -0.05 -0.01 -0.03 -0.04 2.02 1.89 1t3dA1 PRO 146 HG2 -0.82 -0.03 -0.01 -0.04 2.03 1.13 1t3dA1 PRO 146 HG3 -0.13 -0.01 -0.17 -0.04 2.03 1.68 1t3dA1 PRO 146 HD2 -1.19 -0.01 0.20 -0.04 3.68 2.64 1t3dA1 PRO 146 HD3 -0.28 0.23 0.20 -0.04 3.65 3.76 1t3dA1 ALA 147 H -0.22 -0.05 -0.34 -0.55 8.40 7.24 1t3dA1 ALA 147 HA -0.49 0.11 0.53 -0.75 4.34 3.74 1t3dA1 ALA 147 HB3 -0.61 -0.05 0.02 -0.04 1.41 0.73 1t3dA1 ALA 148 H 0.05 0.18 -0.42 -0.55 8.40 7.66 1t3dA1 ALA 148 HA -0.02 0.16 0.49 -0.75 4.34 4.21 1t3dA1 ALA 148 HB3 -0.12 0.01 -0.11 -0.04 1.41 1.16 1t3dA1 LYS 149 H -0.01 0.54 0.15 -0.55 8.42 8.55 1t3dA1 LYS 149 HA -0.07 0.19 0.89 -0.75 4.32 4.57 1t3dA1 LYS 149 HB2 0.03 -0.01 0.21 -0.04 1.87 2.06 1t3dA1 LYS 149 HB3 0.04 -0.08 -0.03 -0.04 1.79 1.67 1t3dA1 LYS 149 HG2 0.28 0.07 -0.12 -0.04 1.46 1.65 1t3dA1 LYS 149 HG3 0.14 0.15 -0.09 -0.04 1.46 1.62 1t3dA1 LYS 149 HD2 0.09 -0.07 -0.04 -0.04 1.69 1.63 1t3dA1 LYS 149 HD3 0.15 -0.02 -0.04 -0.04 1.68 1.73 1t3dA1 LYS 149 HE2 0.06 -0.08 -0.03 -0.04 2.99 2.90 1t3dA1 LYS 149 HE3 0.09 -0.04 -0.03 -0.04 2.99 2.97 1t3dA1 ILE 150 H -0.05 0.29 0.01 -0.55 8.25 7.96 1t3dA1 ILE 150 HA -0.10 0.23 0.83 -0.75 4.18 4.39 1t3dA1 ILE 150 HB -0.35 0.01 -0.02 -0.04 1.89 1.49 1t3dA1 ILE 150 HG12 -0.26 0.01 -0.37 -0.04 1.49 0.82 1t3dA1 ILE 150 HG13 -0.44 -0.08 -0.60 -0.04 1.21 0.05 1t3dA1 ILE 150 HG23 -0.15 0.05 -0.17 -0.04 0.93 0.61 1t3dA1 ILE 150 HD13 -0.82 0.00 -0.20 -0.04 0.88 -0.17 1t3dA1 GLY 151 H -0.03 0.58 0.11 -0.55 8.43 8.55 1t3dA1 GLY 151 HA2 0.01 0.07 0.42 -0.51 4.01 4.01 1t3dA1 GLY 151 HA3 0.00 -0.12 0.25 -0.51 4.01 3.63 1t3dA1 ARG 152 H 0.01 0.07 0.14 -0.55 8.46 8.13 1t3dA1 ARG 152 HA 0.03 0.24 0.76 -0.75 4.34 4.62 1t3dA1 ARG 152 HB2 0.04 0.01 0.15 -0.04 1.90 2.05 1t3dA1 ARG 152 HB3 0.03 0.05 -0.06 -0.04 1.80 1.78 1t3dA1 ARG 152 HG2 0.02 -0.05 0.06 -0.04 1.67 1.67 1t3dA1 ARG 152 HG3 0.02 0.00 -0.11 -0.04 1.67 1.54 1t3dA1 ARG 152 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 1t3dA1 ARG 152 HD3 0.03 0.02 -0.05 -0.04 3.22 3.17 1t3dA1 GLY 153 H 0.04 0.18 0.04 -0.55 8.43 8.14 1t3dA1 GLY 153 HA2 0.04 0.19 0.12 -0.51 4.01 3.85 1t3dA1 GLY 153 HA3 0.02 0.02 0.63 -0.51 4.01 4.17 1t3dA1 ILE 154 H 0.03 0.04 -0.07 -0.55 8.25 7.71 1t3dA1 ILE 154 HA 0.00 0.48 0.64 -0.75 4.18 4.54 1t3dA1 ILE 154 HB -0.00 -0.03 -0.04 -0.04 1.89 1.77 1t3dA1 ILE 154 HG12 0.00 -0.23 -0.42 -0.04 1.49 0.80 1t3dA1 ILE 154 HG13 -0.03 0.09 -0.26 -0.04 1.21 0.97 1t3dA1 ILE 154 HG23 -0.03 0.04 -0.09 -0.04 0.93 0.80 1t3dA1 ILE 154 HD13 -0.02 -0.05 -0.42 -0.04 0.88 0.35 1t3dA1 LEU 156 HA -0.01 0.19 0.27 -0.75 4.35 4.04 1t3dA1 LEU 156 HB2 -0.02 -0.17 0.01 -0.04 1.64 1.43 1t3dA1 LEU 156 HB3 -0.01 -0.00 -0.09 -0.04 1.64 1.50 1t3dA1 LEU 156 HG -0.03 -0.01 -0.28 -0.04 1.64 1.29 1t3dA1 LEU 156 HD13 -0.04 0.04 -0.10 -0.04 0.93 0.79 1t3dA1 LEU 156 HD23 -0.04 0.00 -0.10 -0.04 0.89 0.71 1t3dA1 ASP 157 H -0.03 0.46 0.23 -0.55 8.40 8.51 1t3dA1 ASP 157 HA -0.15 -0.02 0.50 -0.75 4.63 4.21 1t3dA1 ASP 157 HB2 -0.08 0.11 0.07 -0.04 2.71 2.75 1t3dA1 ASP 157 HB3 -0.05 -0.01 0.15 -0.04 2.70 2.75 1t3dA1 HIS 158 H -0.24 0.15 0.17 -0.55 8.41 7.95 1t3dA1 HIS 158 HA 0.00 0.02 0.46 -0.75 4.63 4.35 1t3dA1 HIS 158 HB2 0.00 0.03 0.20 -0.04 3.26 3.45 1t3dA1 HIS 158 HB3 0.01 -0.00 0.08 -0.04 3.20 3.24 1t3dA1 HIS 158 HD2 -0.00 0.03 -0.10 -0.04 6.97 6.85 1t3dA1 HIS 158 HE1 -0.01 0.02 0.01 -0.04 7.75 7.73 1t3dA1 ALA 159 H 0.10 0.50 0.09 -0.55 8.40 8.54 1t3dA1 ALA 159 HA 0.03 0.08 0.02 -0.75 4.34 3.72 1t3dA1 ALA 159 HB3 0.02 0.10 -0.35 -0.04 1.41 1.13 1t3dA1 THR 160 H 0.07 0.14 -0.33 -0.55 8.28 7.61 1t3dA1 THR 160 HA 0.05 0.23 0.56 -0.75 4.39 4.49 1t3dA1 THR 160 HB 0.06 0.11 0.12 -0.04 4.32 4.58 1t3dA1 THR 160 HG23 0.05 0.01 0.08 -0.04 1.22 1.31 1t3dA1 GLY 161 H 0.04 0.68 0.43 -0.55 8.43 9.03 1t3dA1 GLY 161 HA2 0.02 0.02 0.33 -0.51 4.01 3.86 1t3dA1 GLY 161 HA3 0.02 -0.01 0.35 -0.51 4.01 3.86 1t3dA1 ILE 162 H 0.02 0.46 -0.02 -0.55 8.25 8.16 1t3dA1 ILE 162 HA 0.00 0.29 0.49 -0.75 4.18 4.20 1t3dA1 ILE 162 HB 0.01 0.00 0.11 -0.04 1.89 1.97 1t3dA1 ILE 162 HG12 0.00 -0.00 -0.02 -0.04 1.49 1.43 1t3dA1 ILE 162 HG13 0.02 -0.05 -0.10 -0.04 1.21 1.03 1t3dA1 ILE 162 HG23 -0.03 -0.01 -0.25 -0.04 0.93 0.60 1t3dA1 ILE 162 HD13 -0.00 0.00 -0.22 -0.04 0.88 0.62 1t3dA1 VAL 163 H -0.01 0.68 0.37 -0.55 8.24 8.73 1t3dA1 VAL 163 HA -0.02 0.25 0.87 -0.75 4.13 4.48 1t3dA1 VAL 163 HB -0.01 -0.05 0.16 -0.04 2.12 2.17 1t3dA1 VAL 163 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.74 1t3dA1 VAL 163 HG23 0.00 0.04 -0.16 -0.04 0.95 0.79 1t3dA1 VAL 164 H -0.06 0.70 0.28 -0.55 8.24 8.61 1t3dA1 VAL 164 HA -0.11 0.16 0.86 -0.75 4.13 4.29 1t3dA1 VAL 164 HB -0.12 -0.07 0.15 -0.04 2.12 2.03 1t3dA1 VAL 164 HG13 -0.17 0.03 -0.13 -0.04 0.97 0.66 1t3dA1 VAL 164 HG23 -0.09 0.00 -0.24 -0.04 0.95 0.58 1t3dA1 GLY 165 H -0.31 0.58 0.22 -0.55 8.43 8.37 1t3dA1 GLY 165 HA2 -0.27 0.09 0.50 -0.51 4.01 3.81 1t3dA1 GLY 165 HA3 -1.03 -0.01 0.33 -0.51 4.01 2.79 1t3dA1 GLU 166 H -0.45 0.13 0.11 -0.55 8.60 7.84 1t3dA1 GLU 166 HA -0.50 -0.00 0.09 -0.75 4.29 3.13 1t3dA1 GLU 166 HB2 -0.94 0.00 0.08 -0.04 2.09 1.18 1t3dA1 GLU 166 HB3 -0.15 -0.01 0.03 -0.04 1.99 1.82 1t3dA1 GLU 166 HG2 -0.19 0.08 -0.38 -0.04 2.34 1.81 1t3dA1 GLU 166 HG3 -0.70 -0.05 -0.06 -0.04 2.34 1.50 1t3dA1 THR 167 H 0.24 0.00 -0.25 -0.55 8.28 7.73 1t3dA1 THR 167 HA 0.02 0.32 0.76 -0.75 4.39 4.73 1t3dA1 THR 167 HB 0.06 0.03 0.09 -0.04 4.32 4.47 1t3dA1 THR 167 HG23 0.05 0.01 -0.33 -0.04 1.22 0.91 1t3dA1 ALA 168 H -0.15 0.34 -0.38 -0.55 8.40 7.66 1t3dA1 ALA 168 HA 0.02 0.25 0.20 -0.75 4.34 4.05 1t3dA1 ALA 168 HB3 -0.12 -0.01 -0.02 -0.04 1.41 1.22 1t3dA1 VAL 169 H -0.01 0.57 0.38 -0.55 8.24 8.63 1t3dA1 VAL 169 HA -0.03 0.28 0.71 -0.75 4.13 4.34 1t3dA1 VAL 169 HB -0.01 -0.13 0.18 -0.04 2.12 2.12 1t3dA1 VAL 169 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.83 1t3dA1 VAL 169 HG23 0.02 0.03 -0.10 -0.04 0.95 0.85 1t3dA1 ILE 170 H -0.06 0.76 0.22 -0.55 8.25 8.63 1t3dA1 ILE 170 HA -0.04 0.19 0.73 -0.75 4.18 4.31 1t3dA1 ILE 170 HB -0.10 -0.12 0.10 -0.04 1.89 1.73 1t3dA1 ILE 170 HG12 -0.07 0.06 -0.06 -0.04 1.49 1.38 1t3dA1 ILE 170 HG13 -0.10 -0.10 -0.53 -0.04 1.21 0.44 1t3dA1 ILE 170 HG23 -0.05 0.07 -0.14 -0.04 0.93 0.76 1t3dA1 ILE 170 HD13 -0.13 -0.00 -0.16 -0.04 0.88 0.55 1t3dA1 GLU 171 H -0.02 0.70 0.13 -0.55 8.60 8.85 1t3dA1 GLU 171 HA -0.01 0.04 0.59 -0.75 4.29 4.15 1t3dA1 GLU 171 HB2 -0.01 0.02 -0.01 -0.04 2.09 2.04 1t3dA1 GLU 171 HB3 -0.00 -0.14 0.18 -0.04 1.99 1.99 1t3dA1 GLU 171 HG2 -0.00 0.01 -0.02 -0.04 2.34 2.28 1t3dA1 GLU 171 HG3 -0.01 0.21 -0.02 -0.04 2.34 2.48 1t3dA1 ASN 172 H 0.00 0.02 0.14 -0.55 8.53 8.15 1t3dA1 ASN 172 HA 0.00 0.12 0.36 -0.75 4.76 4.49 1t3dA1 ASN 172 HB2 0.01 -0.06 0.10 -0.04 2.88 2.89 1t3dA1 ASN 172 HB3 0.01 0.11 0.09 -0.04 2.79 2.96 1t3dA1 ASN 172 HD21 0.02 -0.00 0.05 -0.04 7.03 7.05 1t3dA1 ASN 172 HD22 0.01 0.02 0.04 -0.04 7.74 7.78 1t3dA1 ASP 173 H 0.01 0.43 0.19 -0.55 8.40 8.48 1t3dA1 ASP 173 HA 0.01 0.40 0.43 -0.75 4.63 4.72 1t3dA1 ASP 173 HB2 0.01 -0.05 -0.24 -0.04 2.71 2.39 1t3dA1 ASP 173 HB3 0.01 0.03 0.20 -0.04 2.70 2.89 1t3dA1 VAL 174 H -0.01 0.11 -0.13 -0.55 8.24 7.66 1t3dA1 VAL 174 HA -0.01 0.29 0.74 -0.75 4.13 4.40 1t3dA1 VAL 174 HB -0.02 -0.06 -0.11 -0.04 2.12 1.89 1t3dA1 VAL 174 HG13 -0.03 0.02 -0.21 -0.04 0.97 0.71 1t3dA1 VAL 174 HG23 -0.02 -0.04 -0.35 -0.04 0.95 0.50 1t3dA1 SER 175 H -0.01 0.63 0.25 -0.55 8.46 8.79 1t3dA1 SER 175 HA -0.01 0.04 0.92 -0.75 4.49 4.68 1t3dA1 SER 175 HB2 -0.01 0.04 -0.04 -0.04 3.95 3.91 1t3dA1 SER 175 HB3 -0.01 -0.07 -0.09 -0.04 3.93 3.72 1t3dA1 ILE 176 H -0.01 0.19 0.21 -0.55 8.25 8.08 1t3dA1 ILE 176 HA -0.01 0.40 0.93 -0.75 4.18 4.75 1t3dA1 ILE 176 HB -0.02 -0.07 0.01 -0.04 1.89 1.77 1t3dA1 ILE 176 HG12 -0.02 0.13 -0.26 -0.04 1.49 1.30 1t3dA1 ILE 176 HG13 -0.03 -0.10 -0.53 -0.04 1.21 0.51 1t3dA1 ILE 176 HG23 -0.02 0.03 -0.14 -0.04 0.93 0.77 1t3dA1 ILE 176 HD13 -0.05 -0.02 -0.17 -0.04 0.88 0.60 1t3dA1 LEU 177 H 0.01 0.43 0.15 -0.55 8.37 8.41 1t3dA1 LEU 177 HA 0.04 0.19 0.93 -0.75 4.35 4.75 1t3dA1 LEU 177 HB2 0.03 0.08 0.03 -0.04 1.64 1.74 1t3dA1 LEU 177 HB3 0.06 -0.11 0.17 -0.04 1.64 1.71 1t3dA1 LEU 177 HG 0.05 0.03 0.05 -0.04 1.64 1.73 1t3dA1 LEU 177 HD13 0.02 0.00 -0.20 -0.04 0.93 0.70 1t3dA1 LEU 177 HD23 0.10 -0.04 0.03 -0.04 0.89 0.94 1t3dA1 GLN 178 H 0.09 0.11 0.21 -0.55 8.47 8.33 1t3dA1 GLN 178 HA 0.04 0.04 0.34 -0.75 4.36 4.04 1t3dA1 GLN 178 HB2 0.03 0.19 0.08 -0.04 2.15 2.41 1t3dA1 GLN 178 HB3 0.10 -0.12 0.14 -0.04 2.02 2.11 1t3dA1 GLN 178 HG2 0.02 -0.05 -0.05 -0.04 2.40 2.27 1t3dA1 GLN 178 HG3 -0.02 0.03 -0.03 -0.04 2.39 2.34 1t3dA1 GLN 178 HE21 -0.05 0.01 0.02 -0.04 6.97 6.92 1t3dA1 GLN 178 HE22 -0.05 0.02 0.00 -0.04 7.69 7.62 1t3dA1 SER 179 H 0.02 0.58 0.06 -0.55 8.46 8.58 1t3dA1 SER 179 HA 0.01 0.14 0.08 -0.75 4.49 3.96 1t3dA1 SER 179 HB2 0.01 -0.04 -0.13 -0.04 3.95 3.75 1t3dA1 SER 179 HB3 0.01 0.02 0.14 -0.04 3.93 4.06 1t3dA1 VAL 180 H 0.01 0.19 -0.40 -0.55 8.24 7.49 1t3dA1 VAL 180 HA -0.00 0.31 0.78 -0.75 4.13 4.46 1t3dA1 VAL 180 HB -0.01 -0.00 0.02 -0.04 2.12 2.09 1t3dA1 VAL 180 HG13 -0.02 -0.01 -0.26 -0.04 0.97 0.64 1t3dA1 VAL 180 HG23 0.00 -0.01 -0.14 -0.04 0.95 0.76 1t3dA1 THR 181 H -0.01 0.62 0.32 -0.55 8.28 8.67 1t3dA1 THR 181 HA -0.01 0.22 1.00 -0.75 4.39 4.85 1t3dA1 THR 181 HB -0.00 -0.00 0.27 -0.04 4.32 4.54 1t3dA1 THR 181 HG23 0.01 -0.04 -0.13 -0.04 1.22 1.02 1t3dA1 LEU 182 H -0.03 0.73 0.24 -0.55 8.37 8.77 1t3dA1 LEU 182 HA -0.00 0.23 0.84 -0.75 4.35 4.67 1t3dA1 LEU 182 HB2 -0.07 -0.13 0.36 -0.04 1.64 1.76 1t3dA1 LEU 182 HB3 -0.03 0.00 0.15 -0.04 1.64 1.73 1t3dA1 LEU 182 HG -0.04 0.04 -0.10 -0.04 1.64 1.50 1t3dA1 LEU 182 HD13 -0.06 -0.00 -0.08 -0.04 0.93 0.75 1t3dA1 LEU 182 HD23 -0.02 0.04 -0.08 -0.04 0.89 0.79 1t3dA1 GLY 183 H 0.04 0.75 0.15 -0.55 8.43 8.82 1t3dA1 GLY 183 HA2 0.12 0.01 0.57 -0.51 4.01 4.20 1t3dA1 GLY 183 HA3 0.06 0.04 0.25 -0.51 4.01 3.85 1t3dA1 GLY 184 H 0.15 0.06 0.16 -0.55 8.43 8.24 1t3dA1 GLY 184 HA2 -0.32 0.49 0.75 -0.51 4.01 4.43 1t3dA1 GLY 184 HA3 -0.23 -0.02 0.33 -0.51 4.01 3.58 1t3dA1 THR 185 H -0.16 0.37 0.32 -0.55 8.28 8.25 1t3dA1 THR 185 HA -0.04 0.07 0.43 -0.75 4.39 4.10 1t3dA1 THR 185 HB -0.04 0.08 -0.08 -0.04 4.32 4.24 1t3dA1 THR 185 HG23 -0.06 -0.00 -0.04 -0.04 1.22 1.08 1t3dA1 GLY 186 H -0.03 0.08 0.11 -0.55 8.43 8.05 1t3dA1 GLY 186 HA2 -0.02 -0.01 0.36 -0.51 4.01 3.83 1t3dA1 GLY 186 HA3 -0.03 0.12 0.45 -0.51 4.01 4.03 1t3dA1 LYS 187 H -0.02 0.08 0.18 -0.55 8.42 8.11 1t3dA1 LYS 187 HA -0.01 0.27 0.85 -0.75 4.32 4.68 1t3dA1 LYS 187 HB2 0.00 0.02 0.14 -0.04 1.87 1.98 1t3dA1 LYS 187 HB3 -0.00 -0.03 -0.05 -0.04 1.79 1.67 1t3dA1 LYS 187 HG2 -0.01 -0.03 -0.00 -0.04 1.46 1.38 1t3dA1 LYS 187 HG3 -0.00 0.01 -0.10 -0.04 1.46 1.33 1t3dA1 LYS 187 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.66 1t3dA1 LYS 187 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.62 1t3dA1 LYS 187 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1t3dA1 LYS 187 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1t3dA1 SER 188 H -0.02 0.09 0.05 -0.55 8.46 8.03 1t3dA1 SER 188 HA -0.00 0.13 0.90 -0.75 4.49 4.77 1t3dA1 SER 188 HB2 -0.02 0.19 -0.03 -0.04 3.95 4.05 1t3dA1 SER 188 HB3 -0.01 -0.05 0.09 -0.04 3.93 3.93 1t3dA1 GLY 189 H 0.00 0.03 0.11 -0.55 8.43 8.02 1t3dA1 GLY 189 HA2 -0.00 0.11 0.37 -0.51 4.01 3.98 1t3dA1 GLY 189 HA3 0.02 -0.05 0.32 -0.51 4.01 3.79 1t3dA1 GLY 190 H 0.02 0.02 0.07 -0.55 8.43 7.99 1t3dA1 GLY 190 HA2 0.02 -0.02 0.33 -0.51 4.01 3.83 1t3dA1 GLY 190 HA3 -0.00 0.16 0.57 -0.51 4.01 4.23 1t3dA1 ASP 191 H 0.00 0.08 0.10 -0.55 8.40 8.03 1t3dA1 ASP 191 HA 0.01 -0.03 0.36 -0.75 4.63 4.21 1t3dA1 ASP 191 HB2 -0.00 -0.04 0.15 -0.04 2.71 2.79 1t3dA1 ASP 191 HB3 -0.00 0.06 0.01 -0.04 2.70 2.72 1t3dA1 ARG 192 H -0.08 -0.07 0.18 -0.55 8.46 7.94 1t3dA1 ARG 192 HA -0.11 -0.01 0.45 -0.75 4.34 3.91 1t3dA1 ARG 192 HB2 -0.20 -0.06 0.26 -0.04 1.90 1.87 1t3dA1 ARG 192 HB3 -0.13 0.25 -0.21 -0.04 1.80 1.68 1t3dA1 ARG 192 HG2 -0.28 -0.01 -0.08 -0.04 1.67 1.26 1t3dA1 ARG 192 HG3 -0.84 -0.16 -0.18 -0.04 1.67 0.45 1t3dA1 ARG 192 HD2 -0.17 0.08 -0.02 -0.04 3.22 3.07 1t3dA1 ARG 192 HD3 -0.11 0.28 -0.07 -0.04 3.22 3.29 1t3dA1 HIS 193 H -0.02 0.07 0.01 -0.55 8.41 7.93 1t3dA1 HIS 193 HA -0.03 0.38 0.62 -0.75 4.63 4.84 1t3dA1 HIS 193 HB2 -0.04 -0.07 -0.49 -0.04 3.26 2.62 1t3dA1 HIS 193 HB3 -0.04 0.18 -0.20 -0.04 3.20 3.10 1t3dA1 HIS 193 HD2 -0.04 0.01 -0.77 -0.04 6.97 6.12 1t3dA1 HIS 193 HE1 -0.12 0.03 -0.03 -0.04 7.75 7.58 1t3dA1 PRO 194 HA 0.01 0.13 0.49 -0.51 4.44 4.56 1t3dA1 PRO 194 HB2 -0.00 -0.05 -0.10 -0.04 2.28 2.08 1t3dA1 PRO 194 HB3 -0.00 0.04 -0.07 -0.04 2.02 1.94 1t3dA1 PRO 194 HG2 0.01 0.07 -0.03 -0.04 2.03 2.04 1t3dA1 PRO 194 HG3 0.01 0.09 -0.33 -0.04 2.03 1.76 1t3dA1 PRO 194 HD2 0.07 -0.04 -0.04 -0.04 3.68 3.63 1t3dA1 PRO 194 HD3 0.09 0.33 0.08 -0.04 3.65 4.10 1t3dA1 LYS 195 H -0.00 0.62 0.23 -0.55 8.42 8.72 1t3dA1 LYS 195 HA -0.01 0.11 0.94 -0.75 4.32 4.62 1t3dA1 LYS 195 HB2 -0.00 0.01 -0.00 -0.04 1.87 1.84 1t3dA1 LYS 195 HB3 -0.01 -0.07 0.01 -0.04 1.79 1.68 1t3dA1 LYS 195 HG2 0.00 -0.07 -0.07 -0.04 1.46 1.29 1t3dA1 LYS 195 HG3 0.00 0.03 0.02 -0.04 1.46 1.47 1t3dA1 LYS 195 HD2 0.01 0.17 -0.25 -0.04 1.69 1.59 1t3dA1 LYS 195 HD3 0.01 -0.03 -0.18 -0.04 1.68 1.44 1t3dA1 LYS 195 HE2 0.01 -0.07 -0.07 -0.04 2.99 2.82 1t3dA1 LYS 195 HE3 0.02 0.04 -0.06 -0.04 2.99 2.94 1t3dA1 ILE 196 H -0.02 0.82 0.24 -0.55 8.25 8.74 1t3dA1 ILE 196 HA -0.03 0.10 0.73 -0.75 4.18 4.22 1t3dA1 ILE 196 HB -0.04 -0.05 0.23 -0.04 1.89 2.00 1t3dA1 ILE 196 HG12 -0.03 0.07 -0.07 -0.04 1.49 1.42 1t3dA1 ILE 196 HG13 -0.03 0.03 -0.07 -0.04 1.21 1.09 1t3dA1 ILE 196 HG23 -0.03 0.05 -0.11 -0.04 0.93 0.79 1t3dA1 ILE 196 HD13 -0.02 -0.01 -0.23 -0.04 0.88 0.57 1t3dA1 ARG 197 H -0.03 0.62 0.26 -0.55 8.46 8.76 1t3dA1 ARG 197 HA -0.02 0.01 0.46 -0.75 4.34 4.03 1t3dA1 ARG 197 HB2 -0.05 0.08 -0.08 -0.04 1.90 1.81 1t3dA1 ARG 197 HB3 -0.03 -0.16 0.13 -0.04 1.80 1.71 1t3dA1 ARG 197 HG2 -0.02 0.21 -0.08 -0.04 1.67 1.73 1t3dA1 ARG 197 HG3 -0.03 -0.11 -0.03 -0.04 1.67 1.47 1t3dA1 ARG 197 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.09 1t3dA1 ARG 197 HD3 -0.01 0.02 -0.28 -0.04 3.22 2.91 1t3dA1 GLU 198 H -0.02 0.00 0.17 -0.55 8.60 8.20 1t3dA1 GLU 198 HA -0.01 0.37 0.15 -0.75 4.29 4.04 1t3dA1 GLU 198 HB2 -0.00 -0.10 0.13 -0.04 2.09 2.07 1t3dA1 GLU 198 HB3 -0.01 -0.09 0.16 -0.04 1.99 2.00 1t3dA1 GLU 198 HG2 0.00 -0.01 -0.23 -0.04 2.34 2.07 1t3dA1 GLU 198 HG3 0.00 0.20 -0.01 -0.04 2.34 2.49 1t3dA1 GLY 199 H -0.01 0.49 0.18 -0.55 8.43 8.54 1t3dA1 GLY 199 HA2 0.00 0.10 0.51 -0.51 4.01 4.11 1t3dA1 GLY 199 HA3 -0.01 -0.01 0.81 -0.51 4.01 4.29 1t3dA1 VAL 200 H -0.03 0.23 -0.24 -0.55 8.24 7.66 1t3dA1 VAL 200 HA -0.03 0.42 0.19 -0.75 4.13 3.96 1t3dA1 VAL 200 HB -0.03 -0.00 0.02 -0.04 2.12 2.07 1t3dA1 VAL 200 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.81 1t3dA1 VAL 200 HG23 -0.05 -0.03 -0.13 -0.04 0.95 0.70 1t3dA1 ILE 202 HA -0.02 -0.10 0.38 -0.75 4.18 3.69 1t3dA1 ILE 202 HB -0.01 -0.08 0.14 -0.04 1.89 1.89 1t3dA1 ILE 202 HG12 -0.02 -0.08 -0.07 -0.04 1.49 1.27 1t3dA1 ILE 202 HG13 -0.02 0.11 -0.52 -0.04 1.21 0.73 1t3dA1 ILE 202 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.75 1t3dA1 ILE 202 HD13 -0.03 -0.02 -0.14 -0.04 0.88 0.65 1t3dA1 GLY 203 H -0.00 0.59 0.15 -0.55 8.43 8.62 1t3dA1 GLY 203 HA2 0.02 0.05 0.42 -0.51 4.01 3.99 1t3dA1 GLY 203 HA3 0.04 -0.08 0.30 -0.51 4.01 3.76 1t3dA1 ALA 204 H 0.03 0.06 0.18 -0.55 8.40 8.13 1t3dA1 ALA 204 HA 0.02 0.22 0.24 -0.75 4.34 4.08 1t3dA1 ALA 204 HB3 0.02 -0.02 0.08 -0.04 1.41 1.46 1t3dA1 GLY 205 H 0.01 0.57 0.03 -0.55 8.43 8.50 1t3dA1 GLY 205 HA2 0.01 0.26 0.29 -0.51 4.01 4.06 1t3dA1 GLY 205 HA3 0.01 -0.06 0.32 -0.51 4.01 3.77 1t3dA1 ALA 206 H -0.00 0.31 -0.31 -0.55 8.40 7.85 1t3dA1 ALA 206 HA -0.02 0.17 0.51 -0.75 4.34 4.24 1t3dA1 ALA 206 HB3 -0.03 -0.00 -0.06 -0.04 1.41 1.29 1t3dA1 LYS 207 H -0.02 0.81 0.38 -0.55 8.42 9.04 1t3dA1 LYS 207 HA -0.01 0.17 1.02 -0.75 4.32 4.75 1t3dA1 LYS 207 HB2 -0.01 0.06 0.30 -0.04 1.87 2.18 1t3dA1 LYS 207 HB3 -0.01 -0.08 -0.03 -0.04 1.79 1.63 1t3dA1 LYS 207 HG2 -0.00 -0.09 0.02 -0.04 1.46 1.35 1t3dA1 LYS 207 HG3 -0.00 -0.03 0.08 -0.04 1.46 1.46 1t3dA1 LYS 207 HD2 0.00 -0.07 -0.04 -0.04 1.69 1.55 1t3dA1 LYS 207 HD3 -0.00 0.12 -0.42 -0.04 1.68 1.33 1t3dA1 LYS 207 HE2 -0.01 0.09 0.06 -0.04 2.99 3.09 1t3dA1 LYS 207 HE3 -0.00 -0.15 0.01 -0.04 2.99 2.81 1t3dA1 ILE 208 H -0.01 0.83 0.30 -0.55 8.25 8.82 1t3dA1 ILE 208 HA -0.02 0.17 0.89 -0.75 4.18 4.47 1t3dA1 ILE 208 HB -0.01 -0.02 0.21 -0.04 1.89 2.03 1t3dA1 ILE 208 HG12 -0.03 -0.04 -0.24 -0.04 1.49 1.14 1t3dA1 ILE 208 HG13 -0.02 0.03 -0.31 -0.04 1.21 0.87 1t3dA1 ILE 208 HG23 -0.02 -0.00 -0.12 -0.04 0.93 0.75 1t3dA1 ILE 208 HD13 -0.03 -0.00 -0.11 -0.04 0.88 0.70 1t3dA1 LEU 209 H -0.01 0.59 0.23 -0.55 8.37 8.64 1t3dA1 LEU 209 HA 0.01 0.24 0.82 -0.75 4.35 4.66 1t3dA1 LEU 209 HB2 -0.01 -0.00 0.03 -0.04 1.64 1.61 1t3dA1 LEU 209 HB3 -0.01 0.03 -0.11 -0.04 1.64 1.51 1t3dA1 LEU 209 HG -0.00 -0.03 -0.38 -0.04 1.64 1.19 1t3dA1 LEU 209 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.79 1t3dA1 LEU 209 HD23 0.01 0.04 -0.20 -0.04 0.89 0.70 1t3dA1 GLY 210 H -0.03 0.46 0.19 -0.55 8.43 8.50 1t3dA1 GLY 210 HA2 -0.08 0.08 0.25 -0.51 4.01 3.75 1t3dA1 GLY 210 HA3 -0.04 0.09 0.36 -0.51 4.01 3.91 1t3dA1 ASN 211 H -0.05 0.14 -0.12 -0.55 8.53 7.95 1t3dA1 ASN 211 HA -0.01 0.39 0.24 -0.75 4.76 4.62 1t3dA1 ASN 211 HB2 -0.04 -0.12 -0.37 -0.04 2.88 2.30 1t3dA1 ASN 211 HB3 -0.03 0.01 0.04 -0.04 2.79 2.77 1t3dA1 ASN 211 HD21 -0.00 -0.03 -0.05 -0.04 7.03 6.91 1t3dA1 ASN 211 HD22 -0.01 0.03 -0.04 -0.04 7.74 7.68 1t3dA1 ILE 212 H -0.01 0.54 -0.26 -0.55 8.25 7.97 1t3dA1 ILE 212 HA -0.01 0.12 0.80 -0.75 4.18 4.34 1t3dA1 ILE 212 HB -0.01 -0.06 -0.27 -0.04 1.89 1.51 1t3dA1 ILE 212 HG12 -0.01 0.15 -0.41 -0.04 1.49 1.18 1t3dA1 ILE 212 HG13 -0.01 -0.05 -0.56 -0.04 1.21 0.54 1t3dA1 ILE 212 HG23 -0.02 0.00 -0.38 -0.04 0.93 0.49 1t3dA1 ILE 212 HD13 -0.02 0.05 -0.53 -0.04 0.88 0.34 1t3dA1 GLU 213 H -0.01 0.12 0.12 -0.55 8.60 8.29 1t3dA1 GLU 213 HA -0.01 0.21 0.49 -0.75 4.29 4.23 1t3dA1 GLU 213 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.08 1t3dA1 GLU 213 HB3 -0.01 -0.04 0.13 -0.04 1.99 2.02 1t3dA1 GLU 213 HG2 -0.01 -0.04 -0.07 -0.04 2.34 2.18 1t3dA1 GLU 213 HG3 -0.02 0.06 -0.21 -0.04 2.34 2.13 1t3dA1 VAL 214 H -0.02 0.72 0.34 -0.55 8.24 8.74 1t3dA1 VAL 214 HA -0.03 0.11 0.75 -0.75 4.13 4.20 1t3dA1 VAL 214 HB -0.03 -0.06 0.19 -0.04 2.12 2.18 1t3dA1 VAL 214 HG13 -0.04 0.03 -0.11 -0.04 0.97 0.81 1t3dA1 VAL 214 HG23 -0.02 0.01 -0.16 -0.04 0.95 0.73 1t3dA1 GLY 215 H -0.04 0.61 -0.01 -0.55 8.43 8.44 1t3dA1 GLY 215 HA2 -0.05 -0.03 0.20 -0.51 4.01 3.62 1t3dA1 GLY 215 HA3 -0.06 0.03 0.21 -0.51 4.01 3.68 1t3dA1 ARG 216 H -0.10 0.04 0.19 -0.55 8.46 8.04 1t3dA1 ARG 216 HA -0.10 0.24 0.23 -0.75 4.34 3.95 1t3dA1 ARG 216 HB2 -0.09 0.15 0.15 -0.04 1.90 2.06 1t3dA1 ARG 216 HB3 -0.06 -0.15 0.18 -0.04 1.80 1.73 1t3dA1 ARG 216 HG2 -0.10 -0.12 0.21 -0.04 1.67 1.62 1t3dA1 ARG 216 HG3 -0.15 0.06 0.04 -0.04 1.67 1.58 1t3dA1 ARG 216 HD2 -0.01 -0.05 0.08 -0.04 3.22 3.20 1t3dA1 ARG 216 HD3 0.04 -0.00 0.04 -0.04 3.22 3.25 1t3dA1 GLY 217 H -0.11 0.44 0.28 -0.55 8.43 8.49 1t3dA1 GLY 217 HA2 -0.04 0.09 0.47 -0.51 4.01 4.02 1t3dA1 GLY 217 HA3 -0.29 0.09 0.47 -0.51 4.01 3.77 1t3dA1 ALA 218 H -0.12 0.33 -0.42 -0.55 8.40 7.65 1t3dA1 ALA 218 HA -0.03 0.13 0.68 -0.75 4.34 4.37 1t3dA1 ALA 218 HB3 -0.05 -0.00 -0.05 -0.04 1.41 1.27 1t3dA1 LYS 219 H -0.01 0.69 0.48 -0.55 8.42 9.03 1t3dA1 LYS 219 HA -0.00 0.16 0.88 -0.75 4.32 4.60 1t3dA1 LYS 219 HB2 0.03 0.06 0.04 -0.04 1.87 1.96 1t3dA1 LYS 219 HB3 0.02 -0.12 0.17 -0.04 1.79 1.82 1t3dA1 LYS 219 HG2 0.02 -0.06 -0.16 -0.04 1.46 1.22 1t3dA1 LYS 219 HG3 0.03 0.10 0.02 -0.04 1.46 1.57 1t3dA1 LYS 219 HD2 0.09 -0.18 -0.07 -0.04 1.69 1.48 1t3dA1 LYS 219 HD3 0.09 0.06 -0.07 -0.04 1.68 1.73 1t3dA1 LYS 219 HE2 0.05 0.09 0.08 -0.04 2.99 3.17 1t3dA1 LYS 219 HE3 0.06 -0.08 0.02 -0.04 2.99 2.95 1t3dA1 ILE 220 H -0.02 0.30 0.16 -0.55 8.25 8.14 1t3dA1 ILE 220 HA -0.08 0.13 0.92 -0.75 4.18 4.40 1t3dA1 ILE 220 HB -0.04 -0.02 0.15 -0.04 1.89 1.95 1t3dA1 ILE 220 HG12 -0.03 0.04 -0.12 -0.04 1.49 1.33 1t3dA1 ILE 220 HG13 -0.04 0.01 -0.08 -0.04 1.21 1.07 1t3dA1 ILE 220 HG23 -0.07 0.02 -0.12 -0.04 0.93 0.73 1t3dA1 ILE 220 HD13 -0.04 0.02 -0.19 -0.04 0.88 0.63 1t3dA1 GLY 221 H -0.24 0.60 0.29 -0.55 8.43 8.54 1t3dA1 GLY 221 HA2 0.01 0.09 0.34 -0.51 4.01 3.93 1t3dA1 GLY 221 HA3 -0.71 0.01 0.34 -0.51 4.01 3.13 1t3dA1 ALA 222 H 0.20 0.12 0.19 -0.55 8.40 8.37 1t3dA1 ALA 222 HA 0.04 0.12 0.09 -0.75 4.34 3.83 1t3dA1 ALA 222 HB3 0.13 -0.00 0.10 -0.04 1.41 1.59 1t3dA1 GLY 223 H 0.02 0.51 0.03 -0.55 8.43 8.45 1t3dA1 GLY 223 HA2 0.01 0.11 0.21 -0.51 4.01 3.83 1t3dA1 GLY 223 HA3 0.04 -0.05 0.31 -0.51 4.01 3.80 1t3dA1 SER 224 H -0.07 0.36 -0.42 -0.55 8.46 7.78 1t3dA1 SER 224 HA -0.08 0.07 0.35 -0.75 4.49 4.07 1t3dA1 SER 224 HB2 -0.09 -0.02 -0.05 -0.04 3.95 3.74 1t3dA1 SER 224 HB3 -0.10 -0.07 -0.10 -0.04 3.93 3.61 1t3dA1 VAL 225 H -0.05 0.51 0.19 -0.55 8.24 8.35 1t3dA1 VAL 225 HA -0.02 0.31 0.94 -0.75 4.13 4.61 1t3dA1 VAL 225 HB -0.02 -0.14 0.31 -0.04 2.12 2.23 1t3dA1 VAL 225 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.84 1t3dA1 VAL 225 HG23 -0.01 0.03 -0.07 -0.04 0.95 0.86 1t3dA1 VAL 226 H -0.03 0.86 0.27 -0.55 8.24 8.79 1t3dA1 VAL 226 HA -0.03 -0.02 0.72 -0.75 4.13 4.05 1t3dA1 VAL 226 HB -0.03 -0.01 0.21 -0.04 2.12 2.26 1t3dA1 VAL 226 HG13 -0.03 0.00 -0.10 -0.04 0.97 0.80 1t3dA1 VAL 226 HG23 -0.05 0.01 -0.15 -0.04 0.95 0.71 1t3dA1 LEU 227 H -0.02 0.14 0.22 -0.55 8.37 8.16 1t3dA1 LEU 227 HA -0.02 0.26 0.87 -0.75 4.35 4.71 1t3dA1 LEU 227 HB2 -0.01 0.00 0.03 -0.04 1.64 1.62 1t3dA1 LEU 227 HB3 -0.01 -0.02 0.09 -0.04 1.64 1.66 1t3dA1 LEU 227 HG -0.02 0.02 -0.20 -0.04 1.64 1.40 1t3dA1 LEU 227 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1t3dA1 LEU 227 HD23 -0.01 0.03 -0.10 -0.04 0.89 0.76 1t3dA1 GLN 228 H -0.02 0.11 0.07 -0.55 8.47 8.09 1t3dA1 GLN 228 HA -0.01 0.20 0.87 -0.75 4.36 4.66 1t3dA1 GLN 228 HB2 -0.01 -0.01 0.03 -0.04 2.15 2.11 1t3dA1 GLN 228 HB3 -0.01 0.07 0.04 -0.04 2.02 2.08 1t3dA1 GLN 228 HG2 -0.01 0.06 -0.06 -0.04 2.40 2.35 1t3dA1 GLN 228 HG3 -0.01 -0.10 -0.33 -0.04 2.39 1.91 1t3dA1 GLN 228 HE21 -0.01 -0.04 -0.00 -0.04 6.97 6.88 1t3dA1 GLN 228 HE22 -0.01 0.01 0.00 -0.04 7.69 7.65 1t3dA1 PRO 229 HA -0.02 0.22 0.39 -0.51 4.44 4.52 1t3dA1 PRO 229 HB2 -0.01 0.01 -0.07 -0.04 2.28 2.18 1t3dA1 PRO 229 HB3 -0.01 -0.08 0.14 -0.04 2.02 2.03 1t3dA1 PRO 229 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 1t3dA1 PRO 229 HG3 -0.01 0.02 0.11 -0.04 2.03 2.11 1t3dA1 PRO 229 HD2 -0.01 0.08 0.20 -0.04 3.68 3.90 1t3dA1 PRO 229 HD3 -0.01 0.17 0.17 -0.04 3.65 3.94 1t3dA1 VAL 230 H -0.02 0.56 0.34 -0.55 8.24 8.57 1t3dA1 VAL 230 HA -0.02 0.14 0.78 -0.75 4.13 4.28 1t3dA1 VAL 230 HB -0.03 -0.09 0.20 -0.04 2.12 2.16 1t3dA1 VAL 230 HG13 -0.03 0.04 -0.18 -0.04 0.97 0.76 1t3dA1 VAL 230 HG23 -0.03 0.02 -0.10 -0.04 0.95 0.80 1t3dA1 PRO 231 HA -0.01 0.02 0.40 -0.51 4.44 4.33 1t3dA1 PRO 231 HB2 0.01 0.16 -0.06 -0.04 2.28 2.35 1t3dA1 PRO 231 HB3 0.01 -0.02 0.08 -0.04 2.02 2.04 1t3dA1 PRO 231 HG2 0.00 0.02 0.04 -0.04 2.03 2.05 1t3dA1 PRO 231 HG3 -0.00 0.01 0.01 -0.04 2.03 2.00 1t3dA1 PRO 231 HD2 -0.01 0.07 0.14 -0.04 3.68 3.84 1t3dA1 PRO 231 HD3 -0.01 0.25 0.19 -0.04 3.65 4.04 1t3dA1 PRO 232 HA -0.15 0.09 0.20 -0.51 4.44 4.07 1t3dA1 PRO 232 HB2 0.06 0.05 -0.01 -0.04 2.28 2.33 1t3dA1 PRO 232 HB3 -0.16 -0.01 0.16 -0.04 2.02 1.96 1t3dA1 PRO 232 HG2 0.02 0.03 0.09 -0.04 2.03 2.13 1t3dA1 PRO 232 HG3 -0.02 -0.06 0.14 -0.04 2.03 2.04 1t3dA1 PRO 232 HD2 0.01 0.10 0.20 -0.04 3.68 3.94 1t3dA1 PRO 232 HD3 -0.02 0.09 0.20 -0.04 3.65 3.88 1t3dA1 HIS 233 H -0.29 0.41 0.00 -0.55 8.41 7.98 1t3dA1 HIS 233 HA 0.01 0.25 0.17 -0.75 4.63 4.31 1t3dA1 HIS 233 HB2 0.00 0.03 -0.24 -0.04 3.26 3.01 1t3dA1 HIS 233 HB3 0.01 -0.01 0.13 -0.04 3.20 3.28 1t3dA1 HIS 233 HD2 0.00 -0.08 -0.14 -0.04 6.97 6.71 1t3dA1 HIS 233 HE1 0.00 0.03 0.05 -0.04 7.75 7.79 1t3dA1 THR 234 H -0.00 0.14 -0.05 -0.55 8.28 7.82 1t3dA1 THR 234 HA 0.04 0.15 0.96 -0.75 4.39 4.77 1t3dA1 THR 234 HB 0.01 0.29 -0.35 -0.04 4.32 4.23 1t3dA1 THR 234 HG23 -0.00 -0.05 -0.11 -0.04 1.22 1.02 1t3dA1 THR 235 H 0.02 0.52 0.32 -0.55 8.28 8.59 1t3dA1 THR 235 HA -0.00 0.40 1.05 -0.75 4.39 5.08 1t3dA1 THR 235 HB 0.04 -0.18 -0.12 -0.04 4.32 4.02 1t3dA1 THR 235 HG23 0.05 -0.05 -0.14 -0.04 1.22 1.03 1t3dA1 ALA 236 H -0.06 0.65 0.39 -0.55 8.40 8.84 1t3dA1 ALA 236 HA -0.06 0.29 1.03 -0.75 4.34 4.85 1t3dA1 ALA 236 HB3 -0.06 -0.01 -0.05 -0.04 1.41 1.26 1t3dA1 ALA 237 H -0.11 0.69 0.40 -0.55 8.40 8.83 1t3dA1 ALA 237 HA -0.37 0.11 0.65 -0.75 4.34 3.97 1t3dA1 ALA 237 HB3 -0.68 0.01 -0.08 -0.04 1.41 0.63 1t3dA1 GLY 238 H -0.20 0.19 0.03 -0.55 8.43 7.91 1t3dA1 GLY 238 HA2 -0.01 0.00 0.30 -0.51 4.01 3.79 1t3dA1 GLY 238 HA3 -0.03 0.27 0.81 -0.51 4.01 4.55 1t3dA1 VAL 239 H -0.00 0.18 0.04 -0.55 8.24 7.90 1t3dA1 VAL 239 HA -0.02 0.11 0.82 -0.75 4.13 4.28 1t3dA1 VAL 239 HB 0.00 -0.04 0.21 -0.04 2.12 2.25 1t3dA1 VAL 239 HG13 -0.00 -0.00 -0.03 -0.04 0.97 0.89 1t3dA1 VAL 239 HG23 -0.00 -0.00 -0.09 -0.04 0.95 0.81 1t3dA1 PRO 240 HA -0.02 0.17 0.39 -0.51 4.44 4.48 1t3dA1 PRO 240 HB2 -0.02 0.06 0.03 -0.04 2.28 2.32 1t3dA1 PRO 240 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.06 1t3dA1 PRO 240 HG2 -0.01 0.04 -0.04 -0.04 2.03 1.98 1t3dA1 PRO 240 HG3 -0.01 -0.01 0.06 -0.04 2.03 2.03 1t3dA1 PRO 240 HD2 -0.00 0.07 0.32 -0.04 3.68 4.03 1t3dA1 PRO 240 HD3 -0.00 0.06 0.20 -0.04 3.65 3.86 1t3dA1 ALA 241 H -0.03 0.37 0.23 -0.55 8.40 8.42 1t3dA1 ALA 241 HA -0.06 0.09 -0.19 -0.75 4.34 3.43 1t3dA1 ALA 241 HB3 -0.07 -0.06 -0.14 -0.04 1.41 1.11 1t3dA1 ARG 242 H -0.04 0.63 0.37 -0.55 8.46 8.86 1t3dA1 ARG 242 HA -0.02 0.13 0.59 -0.75 4.34 4.29 1t3dA1 ARG 242 HB2 -0.01 -0.03 0.17 -0.04 1.90 1.99 1t3dA1 ARG 242 HB3 -0.01 0.04 0.02 -0.04 1.80 1.81 1t3dA1 ARG 242 HG2 -0.01 0.06 0.07 -0.04 1.67 1.75 1t3dA1 ARG 242 HG3 0.00 0.06 -0.23 -0.04 1.67 1.46 1t3dA1 ARG 242 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.17 1t3dA1 ARG 242 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 1t3dA1 ILE 243 H -0.01 0.13 0.17 -0.55 8.25 7.99 1t3dA1 ILE 243 HA -0.01 0.27 0.81 -0.75 4.18 4.50 1t3dA1 ILE 243 HB 0.00 -0.05 0.22 -0.04 1.89 2.02 1t3dA1 ILE 243 HG12 -0.01 -0.04 0.12 -0.04 1.49 1.53 1t3dA1 ILE 243 HG13 -0.00 0.02 0.07 -0.04 1.21 1.26 1t3dA1 ILE 243 HG23 0.01 -0.01 0.05 -0.04 0.93 0.94 1t3dA1 ILE 243 HD13 -0.02 0.00 -0.09 -0.04 0.88 0.73 1t3dA1 VAL 244 H 0.01 0.59 0.37 -0.55 8.24 8.65 1t3dA1 VAL 244 HA 0.03 0.16 0.80 -0.75 4.13 4.35 1t3dA1 VAL 244 HB 0.07 -0.04 -0.04 -0.04 2.12 2.07 1t3dA1 VAL 244 HG13 0.03 0.04 -0.16 -0.04 0.97 0.83 1t3dA1 VAL 244 HG23 0.06 -0.01 -0.30 -0.04 0.95 0.66 1t3dA1 GLY 245 H 0.02 0.28 0.16 -0.55 8.43 8.35 1t3dA1 GLY 245 HA2 0.03 0.06 0.46 -0.51 4.01 4.05 1t3dA1 GLY 245 HA3 0.04 0.09 0.32 -0.51 4.01 3.96 1t3dA1 LYS 246 H 0.04 0.22 0.22 -0.55 8.42 8.34 1t3dA1 LYS 246 HA 0.04 0.13 0.78 -0.75 4.32 4.52 1t3dA1 LYS 246 HB2 0.05 0.32 0.28 -0.04 1.87 2.47 1t3dA1 LYS 246 HB3 0.03 -0.18 -0.07 -0.04 1.79 1.53 1t3dA1 LYS 246 HG2 0.02 -0.16 -0.01 -0.04 1.46 1.27 1t3dA1 LYS 246 HG3 0.04 0.28 -0.19 -0.04 1.46 1.55 1t3dA1 LYS 246 HD2 0.01 -0.14 -0.01 -0.04 1.69 1.51 1t3dA1 LYS 246 HD3 0.03 0.09 0.03 -0.04 1.68 1.78 1t3dA1 LYS 246 HE2 0.03 -0.04 0.06 -0.04 2.99 3.00 1t3dA1 LYS 246 HE3 0.02 -0.15 0.01 -0.04 2.99 2.83 1t3dA1 PRO 247 HA 0.05 0.13 0.51 -0.51 4.44 4.63 1t3dA1 PRO 247 HB2 0.07 0.19 -0.04 -0.04 2.28 2.46 1t3dA1 PRO 247 HB3 0.05 0.01 0.08 -0.04 2.02 2.12 1t3dA1 PRO 247 HG2 0.07 0.35 0.03 -0.04 2.03 2.44 1t3dA1 PRO 247 HG3 0.04 -0.02 -0.07 -0.04 2.03 1.95 1t3dA1 PRO 247 HD2 0.08 0.24 -0.18 -0.04 3.68 3.79 1t3dA1 PRO 247 HD3 0.05 -0.09 -0.33 -0.04 3.65 3.24 1t3dA1 ASP 248 H 0.04 0.12 0.15 -0.55 8.40 8.17 1t3dA1 ASP 248 HA 0.02 0.11 0.56 -0.75 4.63 4.57 1t3dA1 ASP 248 HB2 0.03 0.03 0.07 -0.04 2.71 2.80 1t3dA1 ASP 248 HB3 0.02 -0.03 0.08 -0.04 2.70 2.73 1t3dA1 SER 249 H 0.04 0.13 -0.19 -0.55 8.46 7.89 1t3dA1 SER 249 HA 0.02 0.19 0.98 -0.75 4.49 4.92 1t3dA1 SER 249 HB2 0.03 -0.11 -0.03 -0.04 3.95 3.79 1t3dA1 SER 249 HB3 0.02 0.02 -0.12 -0.04 3.93 3.82 1t3dA1 ASP 250 H 0.03 0.09 0.10 -0.55 8.40 8.07 1t3dA1 ASP 250 HA 0.10 0.14 0.55 -0.75 4.63 4.66 1t3dA1 ASP 250 HB2 -0.00 -0.01 0.11 -0.04 2.71 2.76 1t3dA1 ASP 250 HB3 0.04 -0.03 0.12 -0.04 2.70 2.78 1t3dA1 LYS 251 H 0.05 0.04 -0.19 -0.55 8.42 7.76 1t3dA1 LYS 251 HA 0.04 0.22 0.95 -0.75 4.32 4.78 1t3dA1 LYS 251 HB2 0.03 -0.06 0.15 -0.04 1.87 1.95 1t3dA1 LYS 251 HB3 0.02 0.06 0.17 -0.04 1.79 2.00 1t3dA1 LYS 251 HG2 0.03 0.01 0.07 -0.04 1.46 1.53 1t3dA1 LYS 251 HG3 0.06 -0.05 -0.30 -0.04 1.46 1.13 1t3dA1 LYS 251 HD2 0.03 -0.05 -0.04 -0.04 1.69 1.58 1t3dA1 LYS 251 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 1t3dA1 LYS 251 HE2 0.02 0.03 0.02 -0.04 2.99 3.01 1t3dA1 LYS 251 HE3 0.01 0.07 0.07 -0.04 2.99 3.11 1t3dA1 PRO 252 HA 0.03 -0.01 0.44 -0.51 4.44 4.38 1t3dA1 PRO 252 HB2 0.02 0.05 -0.02 -0.04 2.28 2.29 1t3dA1 PRO 252 HB3 0.03 -0.04 0.09 -0.04 2.02 2.06 1t3dA1 PRO 252 HG2 0.02 0.12 -0.27 -0.04 2.03 1.86 1t3dA1 PRO 252 HG3 0.05 -0.08 -0.01 -0.04 2.03 1.95 1t3dA1 PRO 252 HD2 0.01 0.19 0.11 -0.04 3.68 3.96 1t3dA1 PRO 252 HD3 0.07 0.20 -0.29 -0.04 3.65 3.58 1t3dA1 SER 253 H 0.01 0.46 -0.28 -0.55 8.46 8.10 1t3dA1 SER 253 HA 0.00 0.07 0.18 -0.75 4.49 3.98 1t3dA1 SER 253 HB2 -0.00 -0.13 -0.20 -0.04 3.95 3.58 1t3dA1 SER 253 HB3 -0.00 0.09 -0.22 -0.04 3.93 3.75 1t3dA1 ASP 255 HA 0.00 -0.06 0.18 -0.75 4.63 4.00 1t3dA1 ASP 255 HB2 0.02 0.05 0.00 -0.04 2.71 2.74 1t3dA1 ASP 255 HB3 0.01 -0.09 -0.01 -0.04 2.70 2.57 1t3dA1 ASP 257 HA -0.03 -0.15 0.44 -0.75 4.63 4.14 1t3dA1 ASP 257 HB2 0.04 0.05 -0.16 -0.04 2.71 2.60 1t3dA1 ASP 257 HB3 0.04 0.02 0.09 -0.04 2.70 2.81 1t3dA1 GLN 258 H -0.20 0.07 0.14 -0.55 8.47 7.93 1t3dA1 GLN 258 HA 0.01 0.19 0.33 -0.75 4.36 4.14 1t3dA1 GLN 258 HB2 -0.22 -0.05 0.08 -0.04 2.15 1.92 1t3dA1 GLN 258 HB3 -0.04 -0.08 0.13 -0.04 2.02 1.99 1t3dA1 GLN 258 HG2 -0.06 0.09 -0.01 -0.04 2.40 2.39 1t3dA1 GLN 258 HG3 -0.05 -0.05 0.03 -0.04 2.39 2.28 1t3dA1 GLN 258 HE21 0.01 0.03 -0.10 -0.04 6.97 6.87 1t3dA1 GLN 258 HE22 -0.00 0.06 -0.10 -0.04 7.69 7.61 1t3dA1 HIS 259 H -0.15 0.03 -0.32 -0.55 8.41 7.43 1t3dA1 HIS 259 HA -0.11 0.02 0.33 -0.75 4.63 4.11 1t3dA1 HIS 259 HB2 0.00 0.04 -0.01 -0.04 3.26 3.25 1t3dA1 HIS 259 HB3 -0.04 -0.03 -0.08 -0.04 3.20 3.01 1t3dA1 HIS 259 HD2 -0.09 0.02 -0.05 -0.04 6.97 6.81 1t3dA1 HIS 259 HE1 -0.01 0.03 0.00 -0.04 7.75 7.72 1t3dA1 PHE 260 H -0.22 0.21 0.02 -0.55 8.34 7.80 1t3dA1 PHE 260 HA 0.05 0.09 0.69 -0.75 4.62 4.69 1t3dA1 PHE 260 HB2 0.02 -0.05 -0.02 -0.04 3.15 3.06 1t3dA1 PHE 260 HB3 0.02 0.17 -0.02 -0.04 3.06 3.19 1t3dA1 PHE 260 HD2 0.02 0.09 -0.02 -0.04 7.28 7.32 1t3dA1 PHE 260 HE2 0.01 -0.02 0.02 -0.04 7.38 7.35 1t3dA1 PHE 260 HZ 0.01 0.05 -0.02 -0.04 7.32 7.32 1t3dA1 ASN 261 H 0.12 0.14 -0.12 -0.55 8.53 8.13 1t3dA1 ASN 261 HA 0.09 0.16 0.09 -0.75 4.76 4.34 1t3dA1 ASN 261 HB2 0.02 0.03 0.16 -0.04 2.88 3.05 1t3dA1 ASN 261 HB3 0.01 0.05 0.18 -0.04 2.79 2.99 1t3dA1 ASN 261 HD21 -0.03 0.00 -0.07 -0.04 7.03 6.89 1t3dA1 ASN 261 HD22 -0.00 0.02 -0.03 -0.04 7.74 7.69 1t3dA1 GLY 262 H 0.14 0.13 -0.14 -0.55 8.43 8.02 1t3dA1 GLY 262 HA2 0.06 -0.03 -0.05 -0.51 4.01 3.49 1t3dA1 GLY 262 HA3 0.06 0.23 0.06 -0.51 4.01 3.84