============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TRP 11 1.040 50.660 -2.411 18.592 -99.200 -91.000 TRP6 11 1.020 48.706 -1.183 19.115 -99.200 -91.000 TYR 15 0.840 58.360 -4.835 18.029 -99.200 -91.000 TRP 17 1.040 52.490 0.934 17.220 -99.200 -91.000 TRP6 17 1.020 51.355 0.916 15.151 -99.200 -91.000 HIS 23 0.900 38.073 7.616 16.483 -99.200 -91.000 TYR 30 0.840 25.839 4.926 19.778 -99.200 -91.000 TYR 32 0.840 31.036 6.899 20.841 -99.200 -91.000 PHE 35 1.000 41.978 0.735 19.034 -99.200 -91.000 TYR 39 0.840 57.520 4.548 18.986 -99.200 -91.000 TRP 41 1.040 49.121 9.079 18.825 -99.200 -91.000 TRP6 41 1.020 47.267 9.561 17.434 -99.200 -91.000 TRP 44 1.040 50.718 15.399 8.523 -99.200 -91.000 TRP6 44 1.020 49.774 13.253 8.182 -99.200 -91.000 TYR 49 0.840 58.050 3.191 14.134 -99.200 -91.000 HIS 55 0.900 40.016 -10.239 11.678 -99.200 -91.000 HIS 71 0.900 37.665 -15.473 11.483 -99.200 -91.000 TRP 75 1.040 32.477 -11.137 15.078 -99.200 -91.000 TRP6 75 1.020 31.849 -9.051 15.999 -99.200 -91.000 TYR 79 0.840 43.318 -3.560 9.777 -99.200 -91.000 TYR 80 0.840 41.042 6.419 5.235 -99.200 -91.000 HIS 81 0.900 43.656 8.315 8.347 -99.200 -91.000 TYR 102 0.840 51.864 4.923 12.030 -99.200 -91.000 HIS 120 0.900 45.425 9.224 12.745 -99.200 -91.000 HIS 122 0.900 39.179 5.529 11.482 -99.200 -91.000 PHE 123 1.000 41.675 -2.327 14.707 -99.200 -91.000 TYR 127 0.840 28.607 -10.298 12.989 -99.200 -91.000 PHE 131 1.000 32.848 1.306 9.427 -99.200 -91.000 PHE 139 1.000 40.181 -5.009 19.414 -99.200 -91.000 TYR 142 0.840 45.872 -4.765 26.649 -99.200 -91.000 TYR 151 0.840 38.232 11.448 17.322 -99.200 -91.000 TYR 158 0.840 39.296 4.620 24.730 -99.200 -91.000 TYR 159 0.840 37.500 1.042 31.445 -99.200 -91.000 PHE 160 1.000 42.550 0.062 24.340 -99.200 -91.000 TYR 161 0.840 40.107 -5.238 33.962 -99.200 -91.000 HIS 169 0.900 47.063 -1.855 30.418 -99.200 -91.000 PHE 172 1.000 46.029 10.545 23.191 -99.200 -91.000 TYR 176 0.840 54.240 -6.670 25.187 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3it5A1 ALA 1 HA -0.05 0.03 0.17 -0.75 4.34 3.74 3it5A1 ALA 1 HB3 -0.03 -0.02 0.01 -0.04 1.41 1.33 3it5A1 PRO 2 HA -1.25 0.03 0.27 -0.51 4.44 2.98 3it5A1 PRO 2 HB2 -0.80 0.07 -0.02 -0.04 2.28 1.48 3it5A1 PRO 2 HB3 -1.60 -0.04 0.10 -0.04 2.02 0.44 3it5A1 PRO 2 HG2 -0.77 0.02 0.05 -0.04 2.03 1.30 3it5A1 PRO 2 HG3 -2.11 0.02 0.07 -0.04 2.03 -0.03 3it5A1 PRO 2 HD2 -0.45 0.05 0.07 -0.04 3.68 3.31 3it5A1 PRO 2 HD3 -0.45 0.17 0.14 -0.04 3.65 3.47 3it5A1 PRO 3 HA -0.15 0.08 0.57 -0.51 4.44 4.43 3it5A1 PRO 3 HB2 -0.17 -0.08 0.09 -0.04 2.28 2.08 3it5A1 PRO 3 HB3 -0.09 0.04 0.13 -0.04 2.02 2.05 3it5A1 PRO 3 HG2 -0.08 -0.00 0.12 -0.04 2.03 2.03 3it5A1 PRO 3 HG3 -0.04 0.09 0.13 -0.04 2.03 2.16 3it5A1 PRO 3 HD2 -0.50 0.03 0.23 -0.04 3.68 3.40 3it5A1 PRO 3 HD3 -0.25 0.17 0.20 -0.04 3.65 3.73 3it5A1 SER 4 H -0.13 0.15 0.21 -0.55 8.46 8.14 3it5A1 SER 4 HA -0.19 0.13 0.37 -0.75 4.49 4.04 3it5A1 SER 4 HB2 -0.09 0.04 0.12 -0.04 3.95 3.98 3it5A1 SER 4 HB3 -0.10 0.05 0.15 -0.04 3.93 3.99 3it5A1 ASN 5 H -0.12 -0.03 -0.53 -0.55 8.53 7.30 3it5A1 ASN 5 HA -0.08 0.19 0.79 -0.75 4.76 4.90 3it5A1 ASN 5 HB2 -0.05 0.11 0.15 -0.04 2.88 3.05 3it5A1 ASN 5 HB3 -0.06 0.19 -0.14 -0.04 2.79 2.75 3it5A1 ASN 5 HD21 -0.03 -0.05 -0.03 -0.04 7.03 6.87 3it5A1 ASN 5 HD22 -0.03 0.01 -0.00 -0.04 7.74 7.67 3it5A1 LEU 6 H -0.19 0.51 -0.11 -0.55 8.37 8.04 3it5A1 LEU 6 HA -0.12 0.06 0.64 -0.75 4.35 4.17 3it5A1 LEU 6 HB2 -0.25 -0.10 0.11 -0.04 1.64 1.36 3it5A1 LEU 6 HB3 -0.34 0.19 0.13 -0.04 1.64 1.58 3it5A1 LEU 6 HG -0.33 0.01 -0.12 -0.04 1.64 1.16 3it5A1 LEU 6 HD13 -0.56 -0.02 0.11 -0.04 0.93 0.42 3it5A1 LEU 6 HD23 -0.44 -0.01 0.04 -0.04 0.89 0.43 3it5A1 MET 7 H -0.17 0.21 -0.01 -0.55 8.47 7.95 3it5A1 MET 7 HA 0.05 0.36 1.12 -0.75 4.52 5.29 3it5A1 MET 7 HB2 -0.32 0.15 0.11 -0.04 2.15 2.04 3it5A1 MET 7 HB3 0.16 0.08 -0.00 -0.04 2.03 2.23 3it5A1 MET 7 HG2 0.23 -0.01 -0.28 -0.04 2.63 2.52 3it5A1 MET 7 HG3 -0.17 -0.11 -0.40 -0.04 2.56 1.83 3it5A1 MET 7 HE3 -0.53 -0.00 -0.04 -0.04 2.10 1.48 3it5A1 GLN 8 H 0.07 0.63 0.31 -0.55 8.47 8.93 3it5A1 GLN 8 HA 0.01 0.06 0.66 -0.75 4.36 4.34 3it5A1 GLN 8 HB2 -0.15 -0.08 0.01 -0.04 2.15 1.89 3it5A1 GLN 8 HB3 -0.06 -0.08 -0.37 -0.04 2.02 1.47 3it5A1 GLN 8 HG2 -0.03 -0.03 -0.07 -0.04 2.40 2.23 3it5A1 GLN 8 HG3 -0.09 0.07 -0.24 -0.04 2.39 2.09 3it5A1 GLN 8 HE21 -0.09 -0.02 -0.12 -0.04 6.97 6.70 3it5A1 GLN 8 HE22 -0.07 -0.09 -0.13 -0.04 7.69 7.36 3it5A1 LEU 9 H -0.27 0.08 0.02 -0.55 8.37 7.66 3it5A1 LEU 9 HA -0.46 0.16 0.51 -0.75 4.35 3.80 3it5A1 LEU 9 HB2 -1.25 -0.03 0.03 -0.04 1.64 0.34 3it5A1 LEU 9 HB3 -2.00 0.02 -0.04 -0.04 1.64 -0.42 3it5A1 LEU 9 HG -0.14 -0.03 -0.06 -0.04 1.64 1.36 3it5A1 LEU 9 HD13 -0.21 -0.00 -0.08 -0.04 0.93 0.59 3it5A1 LEU 9 HD23 -0.25 0.01 -0.07 -0.04 0.89 0.54 3it5A1 PRO 10 HA -0.25 0.22 0.19 -0.51 4.44 4.09 3it5A1 PRO 10 HB2 -0.08 -0.05 0.17 -0.04 2.28 2.29 3it5A1 PRO 10 HB3 -0.44 -0.01 0.06 -0.04 2.02 1.60 3it5A1 PRO 10 HG2 -0.34 -0.00 -0.06 -0.04 2.03 1.59 3it5A1 PRO 10 HG3 -2.21 0.05 0.01 -0.04 2.03 -0.16 3it5A1 PRO 10 HD2 -0.81 0.08 0.05 -0.04 3.68 2.96 3it5A1 PRO 10 HD3 -0.99 0.18 0.15 -0.04 3.65 2.95 3it5A1 TRP 11 H -0.92 0.40 -0.59 -0.55 7.97 6.31 3it5A1 TRP 11 HA -0.54 0.07 0.39 -0.75 4.62 3.78 3it5A1 TRP 11 HB2 -1.37 -0.06 0.05 -0.04 3.23 1.80 3it5A1 TRP 11 HB3 -2.40 0.04 -0.02 -0.04 3.23 0.81 3it5A1 TRP 11 HD1 -0.42 0.17 -0.36 -0.04 7.22 6.57 3it5A1 TRP 11 HE1 -0.20 0.29 0.08 -0.04 10.20 10.32 3it5A1 TRP 11 HE3 -0.44 0.05 -0.42 -0.04 7.59 6.75 3it5A1 TRP 11 HZ2 -0.13 0.30 0.05 -0.04 7.44 7.62 3it5A1 TRP 11 HZ3 0.17 0.03 -0.20 -0.04 7.13 7.10 3it5A1 TRP 11 HH2 -0.06 0.06 -0.12 -0.04 7.19 7.03 3it5A1 ARG 12 H -0.08 0.15 0.02 -0.55 8.46 8.00 3it5A1 ARG 12 HA -0.04 -0.01 0.26 -0.75 4.34 3.80 3it5A1 ARG 12 HB2 -0.11 -0.06 0.05 -0.04 1.90 1.73 3it5A1 ARG 12 HB3 0.10 0.16 -0.04 -0.04 1.80 1.98 3it5A1 ARG 12 HG2 -0.03 0.05 -0.01 -0.04 1.67 1.64 3it5A1 ARG 12 HG3 -0.05 -0.04 -0.04 -0.04 1.67 1.50 3it5A1 ARG 12 HD2 -0.17 -0.08 0.03 -0.04 3.22 2.96 3it5A1 ARG 12 HD3 -0.32 0.05 -0.01 -0.04 3.22 2.90 3it5A1 GLN 13 H -0.02 0.06 0.15 -0.55 8.47 8.12 3it5A1 GLN 13 HA -0.14 0.14 0.52 -0.75 4.36 4.12 3it5A1 GLN 13 HB2 -0.05 -0.04 0.11 -0.04 2.15 2.13 3it5A1 GLN 13 HB3 -0.00 -0.02 0.02 -0.04 2.02 1.98 3it5A1 GLN 13 HG2 -0.08 0.07 -0.12 -0.04 2.40 2.23 3it5A1 GLN 13 HG3 -0.11 -0.11 -0.37 -0.04 2.39 1.76 3it5A1 GLN 13 HE21 -0.01 -0.05 0.01 -0.04 6.97 6.88 3it5A1 GLN 13 HE22 -0.00 -0.02 -0.05 -0.04 7.69 7.58 3it5A1 GLY 14 H -0.35 0.72 0.34 -0.55 8.43 8.59 3it5A1 GLY 14 HA2 -0.08 -0.02 0.33 -0.51 4.01 3.73 3it5A1 GLY 14 HA3 -0.17 0.09 0.59 -0.51 4.01 4.01 3it5A1 TYR 15 H 0.06 0.37 -0.13 -0.55 8.29 8.04 3it5A1 TYR 15 HA 0.12 0.17 0.84 -0.75 4.56 4.94 3it5A1 TYR 15 HB2 0.09 0.12 -0.08 -0.04 3.06 3.14 3it5A1 TYR 15 HB3 0.08 -0.08 0.02 -0.04 2.98 2.96 3it5A1 TYR 15 HD2 0.03 0.07 -0.27 -0.04 7.15 6.93 3it5A1 TYR 15 HE2 0.03 0.00 -0.05 -0.04 6.85 6.79 3it5A1 SER 16 H 0.28 0.20 0.08 -0.55 8.46 8.48 3it5A1 SER 16 HA 0.30 0.40 0.83 -0.75 4.49 5.26 3it5A1 SER 16 HB2 0.21 -0.00 -0.03 -0.04 3.95 4.09 3it5A1 SER 16 HB3 0.19 -0.06 -0.38 -0.04 3.93 3.64 3it5A1 TRP 17 H -0.53 0.36 0.15 -0.55 7.97 7.40 3it5A1 TRP 17 HA -0.38 0.21 0.82 -0.75 4.62 4.51 3it5A1 TRP 17 HB2 -2.98 0.05 -0.15 -0.04 3.23 0.11 3it5A1 TRP 17 HB3 -0.83 -0.04 -0.31 -0.04 3.23 2.00 3it5A1 TRP 17 HD1 -0.39 0.25 -0.65 -0.04 7.22 6.38 3it5A1 TRP 17 HE1 -0.21 -0.02 -0.10 -0.04 10.20 9.83 3it5A1 TRP 17 HE3 -0.24 -0.00 -0.35 -0.04 7.59 6.95 3it5A1 TRP 17 HZ2 0.18 -0.15 -0.27 -0.04 7.44 7.15 3it5A1 TRP 17 HZ3 0.19 0.04 -0.11 -0.04 7.13 7.21 3it5A1 TRP 17 HH2 0.35 -0.01 -0.49 -0.04 7.19 7.01 3it5A1 GLN 18 H -0.06 0.61 0.11 -0.55 8.47 8.59 3it5A1 GLN 18 HA 0.08 0.39 0.83 -0.75 4.36 4.90 3it5A1 GLN 18 HB2 0.49 0.02 0.10 -0.04 2.15 2.71 3it5A1 GLN 18 HB3 0.31 -0.06 -0.07 -0.04 2.02 2.16 3it5A1 GLN 18 HG2 0.09 -0.05 -0.59 -0.04 2.40 1.81 3it5A1 GLN 18 HG3 0.01 0.06 -0.16 -0.04 2.39 2.26 3it5A1 GLN 18 HE21 -0.03 -0.03 -0.03 -0.04 6.97 6.84 3it5A1 GLN 18 HE22 -0.11 0.03 -0.01 -0.04 7.69 7.57 3it5A1 PRO 19 HA 0.48 0.32 0.98 -0.51 4.44 5.70 3it5A1 PRO 19 HB2 0.32 0.11 0.03 -0.04 2.28 2.70 3it5A1 PRO 19 HB3 0.34 -0.02 0.04 -0.04 2.02 2.34 3it5A1 PRO 19 HG2 0.00 -0.01 0.00 -0.04 2.03 1.98 3it5A1 PRO 19 HG3 -0.53 0.03 0.02 -0.04 2.03 1.51 3it5A1 PRO 19 HD2 0.02 0.10 0.36 -0.04 3.68 4.11 3it5A1 PRO 19 HD3 0.00 0.30 0.30 -0.04 3.65 4.21 3it5A1 ASN 20 H 0.42 0.49 0.28 -0.55 8.53 9.17 3it5A1 ASN 20 HA -0.71 0.13 0.85 -0.75 4.76 4.28 3it5A1 ASN 20 HB2 -0.26 -0.04 0.15 -0.04 2.88 2.70 3it5A1 ASN 20 HB3 -0.21 0.02 -0.03 -0.04 2.79 2.53 3it5A1 ASN 20 HD21 0.37 -0.02 -0.03 -0.04 7.03 7.31 3it5A1 ASN 20 HD22 0.04 0.00 -0.01 -0.04 7.74 7.74 3it5A1 GLY 21 H -0.19 0.11 0.07 -0.55 8.43 7.87 3it5A1 GLY 21 HA2 -1.61 0.04 0.36 -0.51 4.01 2.29 3it5A1 GLY 21 HA3 -0.44 0.14 0.00 -0.51 4.01 3.20 3it5A1 ALA 22 H -1.00 0.08 0.23 -0.55 8.40 7.16 3it5A1 ALA 22 HA -0.06 0.38 0.69 -0.75 4.34 4.60 3it5A1 ALA 22 HB3 0.09 -0.02 0.12 -0.04 1.41 1.56 3it5A1 HIS 23 H -0.44 0.75 0.38 -0.55 8.41 8.55 3it5A1 HIS 23 HA -0.69 0.05 0.60 -0.75 4.63 3.84 3it5A1 HIS 23 HB2 -0.63 -0.06 0.09 -0.04 3.26 2.62 3it5A1 HIS 23 HB3 -1.07 -0.05 -0.04 -0.04 3.20 1.99 3it5A1 HIS 23 HD2 -0.02 0.18 -0.18 -0.04 6.97 6.90 3it5A1 HIS 23 HE1 0.21 -0.20 -0.13 -0.04 7.75 7.58 3it5A1 SER 24 H -0.13 0.16 -0.01 -0.55 8.46 7.94 3it5A1 SER 24 HA -0.10 0.16 0.77 -0.75 4.49 4.56 3it5A1 SER 24 HB2 -0.03 0.05 -0.04 -0.04 3.95 3.89 3it5A1 SER 24 HB3 0.05 0.40 -0.25 -0.04 3.93 4.10 3it5A1 ASN 25 H -0.32 0.22 0.11 -0.55 8.53 7.99 3it5A1 ASN 25 HA 0.08 0.13 0.30 -0.75 4.76 4.52 3it5A1 ASN 25 HB2 -1.33 0.02 0.09 -0.04 2.88 1.62 3it5A1 ASN 25 HB3 -0.52 -0.02 0.02 -0.04 2.79 2.22 3it5A1 ASN 25 HD21 -0.03 0.03 -0.09 -0.04 7.03 6.90 3it5A1 ASN 25 HD22 -0.20 -0.02 -0.11 -0.04 7.74 7.38 3it5A1 THR 26 H -0.07 -0.04 -0.31 -0.55 8.28 7.31 3it5A1 THR 26 HA -0.02 0.23 0.55 -0.75 4.39 4.39 3it5A1 THR 26 HB 0.02 0.08 0.08 -0.04 4.32 4.45 3it5A1 THR 26 HG23 -0.03 0.02 -0.03 -0.04 1.22 1.13 3it5A1 GLY 27 H 0.06 0.31 -0.52 -0.55 8.43 7.74 3it5A1 GLY 27 HA2 0.01 0.04 0.24 -0.51 4.01 3.79 3it5A1 GLY 27 HA3 0.20 0.16 0.50 -0.51 4.01 4.36 3it5A1 SER 28 H 0.04 -0.16 -0.34 -0.55 8.46 7.46 3it5A1 SER 28 HA 0.07 0.29 1.05 -0.75 4.49 5.14 3it5A1 SER 28 HB2 0.06 0.02 -0.04 -0.04 3.95 3.95 3it5A1 SER 28 HB3 0.06 0.08 -0.11 -0.04 3.93 3.92 3it5A1 GLY 29 H 0.06 -0.11 0.03 -0.55 8.43 7.86 3it5A1 GLY 29 HA2 0.13 0.18 0.20 -0.51 4.01 4.00 3it5A1 GLY 29 HA3 0.10 0.01 0.35 -0.51 4.01 3.96 3it5A1 TYR 30 H 0.20 0.26 0.17 -0.55 8.29 8.37 3it5A1 TYR 30 HA 0.15 0.08 0.69 -0.75 4.56 4.72 3it5A1 TYR 30 HB2 0.05 0.01 -0.07 -0.04 3.06 3.01 3it5A1 TYR 30 HB3 0.02 0.03 0.05 -0.04 2.98 3.04 3it5A1 TYR 30 HD2 -0.08 0.04 -0.09 -0.04 7.15 6.99 3it5A1 TYR 30 HE2 -0.26 0.05 -0.02 -0.04 6.85 6.58 3it5A1 PRO 31 HA -1.09 0.09 0.29 -0.51 4.44 3.22 3it5A1 PRO 31 HB2 -0.24 -0.00 -0.22 -0.04 2.28 1.78 3it5A1 PRO 31 HB3 -0.43 0.08 0.01 -0.04 2.02 1.64 3it5A1 PRO 31 HG2 -0.01 0.02 -0.34 -0.04 2.03 1.66 3it5A1 PRO 31 HG3 -0.02 0.14 -0.01 -0.04 2.03 2.09 3it5A1 PRO 31 HD2 0.02 -0.04 -0.00 -0.04 3.68 3.62 3it5A1 PRO 31 HD3 0.05 0.24 0.60 -0.04 3.65 4.50 3it5A1 TYR 32 H -0.34 0.18 0.00 -0.55 8.29 7.58 3it5A1 TYR 32 HA -0.14 0.04 0.14 -0.75 4.56 3.85 3it5A1 TYR 32 HB2 -0.11 -0.03 0.15 -0.04 3.06 3.03 3it5A1 TYR 32 HB3 -0.09 0.01 -0.09 -0.04 2.98 2.78 3it5A1 TYR 32 HD2 -0.06 -0.08 -0.33 -0.04 7.15 6.64 3it5A1 TYR 32 HE2 0.10 0.12 -0.36 -0.04 6.85 6.67 3it5A1 SER 33 H -0.06 0.23 0.12 -0.55 8.46 8.21 3it5A1 SER 33 HA 0.03 0.26 0.54 -0.75 4.49 4.56 3it5A1 SER 33 HB2 0.14 0.07 0.24 -0.04 3.95 4.36 3it5A1 SER 33 HB3 0.05 -0.04 -0.08 -0.04 3.93 3.82 3it5A1 SER 34 H -0.23 0.52 0.10 -0.55 8.46 8.31 3it5A1 SER 34 HA -0.29 0.41 1.15 -0.75 4.49 5.01 3it5A1 SER 34 HB2 -0.70 0.01 -0.24 -0.04 3.95 2.97 3it5A1 SER 34 HB3 -0.76 0.01 -0.18 -0.04 3.93 2.96 3it5A1 PHE 35 H -0.27 0.60 0.37 -0.55 8.34 8.48 3it5A1 PHE 35 HA -0.00 0.12 0.31 -0.75 4.62 4.30 3it5A1 PHE 35 HB2 0.27 0.22 0.08 -0.04 3.15 3.68 3it5A1 PHE 35 HB3 0.13 -0.04 -0.02 -0.04 3.06 3.09 3it5A1 PHE 35 HD2 0.25 0.09 -0.17 -0.04 7.28 7.41 3it5A1 PHE 35 HE2 0.03 -0.01 -0.13 -0.04 7.38 7.23 3it5A1 PHE 35 HZ -0.29 -0.03 -0.08 -0.04 7.32 6.88 3it5A1 ASP 36 H 0.59 0.14 0.11 -0.55 8.40 8.70 3it5A1 ASP 36 HA 0.37 0.50 1.09 -0.75 4.63 5.83 3it5A1 ASP 36 HB2 0.71 -0.07 0.04 -0.04 2.71 3.34 3it5A1 ASP 36 HB3 0.52 0.01 0.02 -0.04 2.70 3.21 3it5A1 ALA 37 H 0.20 0.41 0.35 -0.55 8.40 8.81 3it5A1 ALA 37 HA 0.38 0.37 0.65 -0.75 4.34 4.99 3it5A1 ALA 37 HB3 0.51 0.01 -0.19 -0.04 1.41 1.70 3it5A1 SER 38 H -0.23 0.70 0.22 -0.55 8.46 8.60 3it5A1 SER 38 HA -1.36 0.07 0.64 -0.75 4.49 3.08 3it5A1 SER 38 HB2 -1.76 0.09 0.01 -0.04 3.95 2.25 3it5A1 SER 38 HB3 -2.37 0.05 0.06 -0.04 3.93 1.63 3it5A1 TYR 39 H -1.10 0.15 0.11 -0.55 8.29 6.90 3it5A1 TYR 39 HA -0.62 0.09 0.56 -0.75 4.56 3.84 3it5A1 TYR 39 HB2 -0.95 0.01 0.10 -0.04 3.06 2.18 3it5A1 TYR 39 HB3 -0.55 -0.06 0.14 -0.04 2.98 2.47 3it5A1 TYR 39 HD2 -0.15 0.08 0.02 -0.04 7.15 7.06 3it5A1 TYR 39 HE2 -0.05 -0.00 -0.03 -0.04 6.85 6.73 3it5A1 ASP 40 H -0.27 -0.03 -0.06 -0.55 8.40 7.50 3it5A1 ASP 40 HA -0.33 0.29 0.88 -0.75 4.63 4.72 3it5A1 ASP 40 HB2 -0.14 0.03 0.02 -0.04 2.71 2.59 3it5A1 ASP 40 HB3 -0.60 0.03 -0.11 -0.04 2.70 1.98 3it5A1 TRP 41 H -0.36 -0.12 -0.10 -0.55 7.97 6.84 3it5A1 TRP 41 HA -0.18 0.13 0.29 -0.75 4.62 4.11 3it5A1 TRP 41 HB2 -0.13 0.11 -0.13 -0.04 3.23 3.04 3it5A1 TRP 41 HB3 -0.15 -0.01 0.13 -0.04 3.23 3.16 3it5A1 TRP 41 HD1 -0.04 0.04 -0.21 -0.04 7.22 6.97 3it5A1 TRP 41 HE1 0.05 0.51 -0.00 -0.04 10.20 10.72 3it5A1 TRP 41 HE3 -0.17 0.04 -0.15 -0.04 7.59 7.28 3it5A1 TRP 41 HZ2 0.08 -0.02 -0.33 -0.04 7.44 7.13 3it5A1 TRP 41 HZ3 -0.41 -0.07 -0.14 -0.04 7.13 6.47 3it5A1 TRP 41 HH2 -0.24 -0.06 -0.12 -0.04 7.19 6.73 3it5A1 PRO 42 HA -0.03 0.16 0.33 -0.51 4.44 4.39 3it5A1 PRO 42 HB2 -0.03 0.01 0.13 -0.04 2.28 2.35 3it5A1 PRO 42 HB3 -0.01 -0.01 -0.03 -0.04 2.02 1.93 3it5A1 PRO 42 HG2 -0.07 0.13 -0.09 -0.04 2.03 1.95 3it5A1 PRO 42 HG3 0.01 0.02 -0.01 -0.04 2.03 2.00 3it5A1 PRO 42 HD2 -0.22 0.22 0.05 -0.04 3.68 3.70 3it5A1 PRO 42 HD3 -0.16 -0.19 0.09 -0.04 3.65 3.35 3it5A1 ARG 43 H -0.05 0.05 0.14 -0.55 8.46 8.05 3it5A1 ARG 43 HA -0.19 0.14 0.71 -0.75 4.34 4.24 3it5A1 ARG 43 HB2 -0.02 -0.03 0.15 -0.04 1.90 1.95 3it5A1 ARG 43 HB3 0.01 0.13 0.02 -0.04 1.80 1.92 3it5A1 ARG 43 HG2 0.01 -0.10 0.20 -0.04 1.67 1.74 3it5A1 ARG 43 HG3 -0.00 0.00 0.09 -0.04 1.67 1.72 3it5A1 ARG 43 HD2 0.04 -0.03 0.04 -0.04 3.22 3.23 3it5A1 ARG 43 HD3 0.07 0.15 0.03 -0.04 3.22 3.44 3it5A1 TRP 44 H -0.07 0.10 0.17 -0.55 7.97 7.62 3it5A1 TRP 44 HA -0.00 0.09 0.53 -0.75 4.62 4.48 3it5A1 TRP 44 HB2 -0.00 0.01 0.09 -0.04 3.23 3.29 3it5A1 TRP 44 HB3 -0.01 -0.04 0.11 -0.04 3.23 3.24 3it5A1 TRP 44 HD1 0.00 0.03 0.04 -0.04 7.22 7.25 3it5A1 TRP 44 HE1 0.00 0.14 -0.16 -0.04 10.20 10.15 3it5A1 TRP 44 HE3 -0.02 0.07 -0.55 -0.04 7.59 7.05 3it5A1 TRP 44 HZ2 -0.03 0.08 -0.32 -0.04 7.44 7.13 3it5A1 TRP 44 HZ3 -0.06 0.15 -0.48 -0.04 7.13 6.71 3it5A1 TRP 44 HH2 -0.16 0.08 -0.30 -0.04 7.19 6.77 3it5A1 GLY 45 H 0.29 0.72 0.36 -0.55 8.43 9.25 3it5A1 GLY 45 HA2 0.08 -0.02 0.39 -0.51 4.01 3.95 3it5A1 GLY 45 HA3 0.09 0.04 0.55 -0.51 4.01 4.18 3it5A1 SER 46 H 0.06 0.16 -0.29 -0.55 8.46 7.85 3it5A1 SER 46 HA 0.01 0.09 0.68 -0.75 4.49 4.52 3it5A1 SER 46 HB2 -0.01 0.07 0.01 -0.04 3.95 3.98 3it5A1 SER 46 HB3 0.01 -0.08 0.11 -0.04 3.93 3.93 3it5A1 ALA 47 H -0.03 0.08 0.13 -0.55 8.40 8.04 3it5A1 ALA 47 HA -0.17 0.04 0.52 -0.75 4.34 3.98 3it5A1 ALA 47 HB3 -0.17 0.01 0.09 -0.04 1.41 1.30 3it5A1 THR 48 H -0.39 0.15 0.19 -0.55 8.28 7.69 3it5A1 THR 48 HA -0.50 0.16 0.89 -0.75 4.39 4.18 3it5A1 THR 48 HB -1.19 -0.05 0.05 -0.04 4.32 3.09 3it5A1 THR 48 HG23 -0.12 0.02 -0.37 -0.04 1.22 0.71 3it5A1 TYR 49 H -1.20 0.13 0.16 -0.55 8.29 6.83 3it5A1 TYR 49 HA -0.13 0.24 0.87 -0.75 4.56 4.79 3it5A1 TYR 49 HB2 -0.12 -0.05 0.01 -0.04 3.06 2.85 3it5A1 TYR 49 HB3 0.25 -0.02 0.09 -0.04 2.98 3.26 3it5A1 TYR 49 HD2 -0.17 -0.04 -0.06 -0.04 7.15 6.85 3it5A1 TYR 49 HE2 -0.11 0.04 -0.10 -0.04 6.85 6.63 3it5A1 SER 50 H 0.33 0.11 0.15 -0.55 8.46 8.51 3it5A1 SER 50 HA 0.12 0.29 0.53 -0.75 4.49 4.68 3it5A1 SER 50 HB2 0.06 -0.09 0.12 -0.04 3.95 4.01 3it5A1 SER 50 HB3 0.04 0.05 -0.01 -0.04 3.93 3.97 3it5A1 VAL 51 H 0.18 0.30 0.08 -0.55 8.24 8.25 3it5A1 VAL 51 HA 0.14 0.32 0.88 -0.75 4.13 4.71 3it5A1 VAL 51 HB 0.16 -0.11 -0.13 -0.04 2.12 2.00 3it5A1 VAL 51 HG13 0.19 0.05 -0.17 -0.04 0.97 1.00 3it5A1 VAL 51 HG23 0.54 0.01 -0.14 -0.04 0.95 1.31 3it5A1 VAL 52 H -0.07 0.41 -0.27 -0.55 8.24 7.76 3it5A1 VAL 52 HA -0.09 0.15 0.81 -0.75 4.13 4.25 3it5A1 VAL 52 HB -0.07 -0.10 -0.51 -0.04 2.12 1.40 3it5A1 VAL 52 HG13 -0.05 -0.01 -0.49 -0.04 0.97 0.38 3it5A1 VAL 52 HG23 -0.14 0.01 -0.54 -0.04 0.95 0.24 3it5A1 ALA 53 H -0.11 0.53 0.08 -0.55 8.40 8.35 3it5A1 ALA 53 HA -0.15 0.02 0.39 -0.75 4.34 3.86 3it5A1 ALA 53 HB3 -0.11 0.08 -0.02 -0.04 1.41 1.32 3it5A1 ALA 54 H 0.30 0.14 0.11 -0.55 8.40 8.41 3it5A1 ALA 54 HA 0.05 0.15 0.34 -0.75 4.34 4.12 3it5A1 ALA 54 HB3 0.42 0.04 0.06 -0.04 1.41 1.89 3it5A1 HIS 55 H -0.11 0.13 -0.29 -0.55 8.41 7.60 3it5A1 HIS 55 HA 0.04 0.11 0.60 -0.75 4.63 4.62 3it5A1 HIS 55 HB2 -0.00 0.02 0.12 -0.04 3.26 3.36 3it5A1 HIS 55 HB3 0.03 0.15 -0.20 -0.04 3.20 3.13 3it5A1 HIS 55 HD2 0.24 -0.03 -0.23 -0.04 6.97 6.90 3it5A1 HIS 55 HE1 0.21 -0.07 -0.33 -0.04 7.75 7.52 3it5A1 ALA 56 H 0.19 0.19 0.17 -0.55 8.40 8.40 3it5A1 ALA 56 HA 0.08 0.29 0.70 -0.75 4.34 4.66 3it5A1 ALA 56 HB3 0.19 -0.01 0.18 -0.04 1.41 1.73 3it5A1 GLY 57 H 0.07 0.54 0.34 -0.55 8.43 8.84 3it5A1 GLY 57 HA2 0.08 -0.00 0.28 -0.51 4.01 3.86 3it5A1 GLY 57 HA3 0.20 0.08 0.27 -0.51 4.01 4.05 3it5A1 THR 58 H 0.08 0.71 0.29 -0.55 8.28 8.81 3it5A1 THR 58 HA 0.02 0.23 0.81 -0.75 4.39 4.69 3it5A1 THR 58 HB 0.03 -0.03 0.07 -0.04 4.32 4.36 3it5A1 THR 58 HG23 0.01 0.05 -0.15 -0.04 1.22 1.08 3it5A1 VAL 59 H 0.01 0.56 0.21 -0.55 8.24 8.47 3it5A1 VAL 59 HA 0.03 0.29 0.78 -0.75 4.13 4.48 3it5A1 VAL 59 HB 0.00 0.06 0.22 -0.04 2.12 2.37 3it5A1 VAL 59 HG13 0.01 -0.08 -0.34 -0.04 0.97 0.52 3it5A1 VAL 59 HG23 -0.02 0.02 -0.05 -0.04 0.95 0.86 3it5A1 ARG 60 H 0.05 0.63 0.36 -0.55 8.46 8.95 3it5A1 ARG 60 HA 0.03 0.05 0.60 -0.75 4.34 4.27 3it5A1 ARG 60 HB2 0.03 0.06 0.05 -0.04 1.90 1.99 3it5A1 ARG 60 HB3 0.05 -0.03 0.17 -0.04 1.80 1.95 3it5A1 ARG 60 HG2 0.03 0.00 -0.09 -0.04 1.67 1.57 3it5A1 ARG 60 HG3 0.04 -0.05 -0.46 -0.04 1.67 1.16 3it5A1 ARG 60 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.15 3it5A1 ARG 60 HD3 0.02 0.01 0.01 -0.04 3.22 3.21 3it5A1 VAL 61 H 0.03 0.13 -0.07 -0.55 8.24 7.78 3it5A1 VAL 61 HA 0.05 0.20 0.98 -0.75 4.13 4.61 3it5A1 VAL 61 HB 0.02 -0.07 0.14 -0.04 2.12 2.18 3it5A1 VAL 61 HG13 0.03 0.01 -0.09 -0.04 0.97 0.88 3it5A1 VAL 61 HG23 0.02 0.05 -0.19 -0.04 0.95 0.78 3it5A1 LEU 62 H 0.07 0.38 0.12 -0.55 8.37 8.39 3it5A1 LEU 62 HA 0.04 0.07 0.43 -0.75 4.35 4.14 3it5A1 LEU 62 HB2 0.09 0.02 -0.04 -0.04 1.64 1.67 3it5A1 LEU 62 HB3 0.06 -0.01 -0.03 -0.04 1.64 1.61 3it5A1 LEU 62 HG 0.05 -0.05 -0.14 -0.04 1.64 1.46 3it5A1 LEU 62 HD13 0.06 -0.00 -0.14 -0.04 0.93 0.81 3it5A1 LEU 62 HD23 0.03 0.01 -0.03 -0.04 0.89 0.85 3it5A1 SER 63 H 0.07 0.47 0.11 -0.55 8.46 8.56 3it5A1 SER 63 HA 0.05 0.15 0.39 -0.75 4.49 4.33 3it5A1 SER 63 HB2 0.07 -0.02 0.14 -0.04 3.95 4.10 3it5A1 SER 63 HB3 0.07 0.24 -0.17 -0.04 3.93 4.04 3it5A1 ARG 64 H 0.04 0.21 0.13 -0.55 8.46 8.29 3it5A1 ARG 64 HA 0.03 0.10 0.41 -0.75 4.34 4.13 3it5A1 ARG 64 HB2 0.02 -0.03 0.14 -0.04 1.90 1.99 3it5A1 ARG 64 HB3 0.02 0.03 0.15 -0.04 1.80 1.96 3it5A1 ARG 64 HG2 0.03 -0.05 0.09 -0.04 1.67 1.69 3it5A1 ARG 64 HG3 0.02 0.06 -0.13 -0.04 1.67 1.58 3it5A1 ARG 64 HD2 0.01 0.01 0.05 -0.04 3.22 3.26 3it5A1 ARG 64 HD3 0.01 0.05 0.04 -0.04 3.22 3.27 3it5A1 CYS 65 H 0.08 -0.04 -0.56 -0.55 8.50 7.43 3it5A1 CYS 65 HA 0.04 0.31 0.75 -0.75 4.58 4.93 3it5A1 CYS 65 HB2 -0.05 0.09 0.18 -0.04 2.97 3.15 3it5A1 CYS 65 HB3 0.02 -0.02 -0.07 -0.04 2.97 2.85 3it5A1 GLN 66 H 0.12 0.38 -0.07 -0.55 8.47 8.36 3it5A1 GLN 66 HA 0.25 0.40 0.96 -0.75 4.36 5.21 3it5A1 GLN 66 HB2 0.38 -0.04 -0.21 -0.04 2.15 2.24 3it5A1 GLN 66 HB3 0.17 -0.11 -0.03 -0.04 2.02 2.02 3it5A1 GLN 66 HG2 0.19 -0.00 -0.09 -0.04 2.40 2.45 3it5A1 GLN 66 HG3 0.35 0.13 0.08 -0.04 2.39 2.90 3it5A1 GLN 66 HE21 -0.02 0.03 -0.07 -0.04 6.97 6.87 3it5A1 GLN 66 HE22 0.08 -0.07 -0.11 -0.04 7.69 7.55 3it5A1 VAL 67 H 0.25 0.68 0.39 -0.55 8.24 9.01 3it5A1 VAL 67 HA 0.11 0.22 1.03 -0.75 4.13 4.74 3it5A1 VAL 67 HB 0.11 -0.01 -0.01 -0.04 2.12 2.18 3it5A1 VAL 67 HG13 0.00 -0.01 -0.24 -0.04 0.97 0.68 3it5A1 VAL 67 HG23 0.05 -0.01 -0.22 -0.04 0.95 0.73 3it5A1 ARG 68 H 0.12 0.49 0.38 -0.55 8.46 8.89 3it5A1 ARG 68 HA 0.28 0.31 1.00 -0.75 4.34 5.19 3it5A1 ARG 68 HB2 0.10 -0.03 -0.01 -0.04 1.90 1.92 3it5A1 ARG 68 HB3 0.08 -0.05 0.12 -0.04 1.80 1.91 3it5A1 ARG 68 HG2 0.05 -0.04 -0.15 -0.04 1.67 1.49 3it5A1 ARG 68 HG3 0.12 0.07 -0.28 -0.04 1.67 1.54 3it5A1 ARG 68 HD2 -0.01 -0.05 -0.22 -0.04 3.22 2.89 3it5A1 ARG 68 HD3 0.06 0.10 -0.40 -0.04 3.22 2.94 3it5A1 VAL 69 H 0.33 0.61 0.28 -0.55 8.24 8.91 3it5A1 VAL 69 HA 0.09 0.32 0.80 -0.75 4.13 4.58 3it5A1 VAL 69 HB 0.05 -0.07 0.06 -0.04 2.12 2.12 3it5A1 VAL 69 HG13 -0.17 0.04 -0.44 -0.04 0.97 0.37 3it5A1 VAL 69 HG23 -0.04 -0.01 -0.25 -0.04 0.95 0.60 3it5A1 THR 70 H 0.12 0.60 0.20 -0.55 8.28 8.65 3it5A1 THR 70 HA 0.25 0.18 1.00 -0.75 4.39 5.06 3it5A1 THR 70 HB 0.07 -0.03 0.10 -0.04 4.32 4.41 3it5A1 THR 70 HG23 0.04 0.04 -0.16 -0.04 1.22 1.10 3it5A1 HIS 71 H 0.35 0.64 0.28 -0.55 8.41 9.14 3it5A1 HIS 71 HA 0.16 0.12 0.70 -0.75 4.63 4.85 3it5A1 HIS 71 HB2 0.15 0.12 0.14 -0.04 3.26 3.64 3it5A1 HIS 71 HB3 0.15 -0.10 0.14 -0.04 3.20 3.34 3it5A1 HIS 71 HD2 0.13 -0.22 0.07 -0.04 6.97 6.91 3it5A1 HIS 71 HE1 0.08 -0.04 0.04 -0.04 7.75 7.79 3it5A1 PRO 72 HA -0.05 0.11 0.51 -0.51 4.44 4.51 3it5A1 PRO 72 HB2 -0.12 0.03 0.01 -0.04 2.28 2.15 3it5A1 PRO 72 HB3 -0.07 0.04 0.11 -0.04 2.02 2.05 3it5A1 PRO 72 HG2 -0.24 0.04 0.08 -0.04 2.03 1.87 3it5A1 PRO 72 HG3 -0.13 0.05 0.08 -0.04 2.03 1.99 3it5A1 PRO 72 HD2 -1.45 0.11 0.21 -0.04 3.68 2.51 3it5A1 PRO 72 HD3 -0.29 0.15 0.21 -0.04 3.65 3.67 3it5A1 SER 73 H 0.32 0.09 -0.30 -0.55 8.46 8.02 3it5A1 SER 73 HA 0.14 0.12 0.50 -0.75 4.49 4.50 3it5A1 SER 73 HB2 0.56 0.00 0.09 -0.04 3.95 4.57 3it5A1 SER 73 HB3 0.52 -0.01 0.07 -0.04 3.93 4.47 3it5A1 GLY 74 H 0.05 0.51 -0.50 -0.55 8.43 7.94 3it5A1 GLY 74 HA2 -0.20 0.03 0.33 -0.51 4.01 3.66 3it5A1 GLY 74 HA3 -0.55 0.17 0.81 -0.51 4.01 3.93 3it5A1 TRP 75 H 0.18 0.09 -0.43 -0.55 7.97 7.26 3it5A1 TRP 75 HA 0.19 0.22 0.58 -0.75 4.62 4.87 3it5A1 TRP 75 HB2 -0.02 -0.13 0.11 -0.04 3.23 3.15 3it5A1 TRP 75 HB3 -0.12 0.08 0.01 -0.04 3.23 3.16 3it5A1 TRP 75 HD1 0.09 -0.08 0.03 -0.04 7.22 7.22 3it5A1 TRP 75 HE1 -0.11 0.05 -0.06 -0.04 10.20 10.04 3it5A1 TRP 75 HE3 0.02 0.17 0.17 -0.04 7.59 7.91 3it5A1 TRP 75 HZ2 -0.33 0.20 -0.22 -0.04 7.44 7.05 3it5A1 TRP 75 HZ3 -0.05 -0.02 -0.12 -0.04 7.13 6.90 3it5A1 TRP 75 HH2 -0.20 0.08 -0.04 -0.04 7.19 6.98 3it5A1 ALA 76 H 0.30 0.64 0.32 -0.55 8.40 9.11 3it5A1 ALA 76 HA 0.29 0.22 1.01 -0.75 4.34 5.10 3it5A1 ALA 76 HB3 0.09 -0.03 -0.11 -0.04 1.41 1.32 3it5A1 THR 77 H 0.40 0.57 0.36 -0.55 8.28 9.07 3it5A1 THR 77 HA -0.05 0.38 1.19 -0.75 4.39 5.16 3it5A1 THR 77 HB -0.14 0.06 0.06 -0.04 4.32 4.25 3it5A1 THR 77 HG23 0.29 0.01 -0.12 -0.04 1.22 1.36 3it5A1 ASN 78 H -0.28 0.71 0.40 -0.55 8.53 8.82 3it5A1 ASN 78 HA 0.11 0.23 1.15 -0.75 4.76 5.49 3it5A1 ASN 78 HB2 0.04 -0.01 -0.06 -0.04 2.88 2.81 3it5A1 ASN 78 HB3 0.10 -0.08 0.03 -0.04 2.79 2.80 3it5A1 ASN 78 HD21 0.16 -0.01 -0.13 -0.04 7.03 7.00 3it5A1 ASN 78 HD22 0.22 -0.01 -0.21 -0.04 7.74 7.69 3it5A1 TYR 79 H 0.31 0.54 0.33 -0.55 8.29 8.92 3it5A1 TYR 79 HA 0.25 0.25 1.02 -0.75 4.56 5.32 3it5A1 TYR 79 HB2 0.16 -0.09 0.14 -0.04 3.06 3.23 3it5A1 TYR 79 HB3 0.19 0.03 -0.03 -0.04 2.98 3.12 3it5A1 TYR 79 HD2 0.18 0.12 -0.18 -0.04 7.15 7.23 3it5A1 TYR 79 HE2 0.10 0.04 -0.09 -0.04 6.85 6.85 3it5A1 TYR 80 H 0.34 0.75 0.38 -0.55 8.29 9.20 3it5A1 TYR 80 HA 0.09 0.22 1.14 -0.75 4.56 5.26 3it5A1 TYR 80 HB2 0.11 -0.06 -0.02 -0.04 3.06 3.05 3it5A1 TYR 80 HB3 -0.01 0.01 0.09 -0.04 2.98 3.04 3it5A1 TYR 80 HD2 -0.35 0.02 0.08 -0.04 7.15 6.85 3it5A1 TYR 80 HE2 -0.03 -0.03 -0.01 -0.04 6.85 6.75 3it5A1 HIS 81 H -1.32 0.19 0.32 -0.55 8.41 7.05 3it5A1 HIS 81 HA -0.37 0.15 0.54 -0.75 4.63 4.20 3it5A1 HIS 81 HB2 -0.14 0.17 0.61 -0.04 3.26 3.86 3it5A1 HIS 81 HB3 -0.16 -0.11 0.41 -0.04 3.20 3.30 3it5A1 HIS 81 HD2 -0.11 -0.09 -0.12 -0.04 6.97 6.61 3it5A1 HIS 81 HE1 0.15 0.03 0.00 -0.04 7.75 7.89 3it5A1 MET 82 H -0.01 0.51 0.10 -0.55 8.47 8.52 3it5A1 MET 82 HA 0.13 0.21 0.75 -0.75 4.52 4.85 3it5A1 MET 82 HB2 0.10 -0.15 -0.43 -0.04 2.15 1.63 3it5A1 MET 82 HB3 0.09 0.03 -0.10 -0.04 2.03 2.00 3it5A1 MET 82 HG2 0.21 -0.01 -0.55 -0.04 2.63 2.24 3it5A1 MET 82 HG3 0.18 -0.04 -0.26 -0.04 2.56 2.40 3it5A1 MET 82 HE3 0.06 -0.00 -0.28 -0.04 2.10 1.84 3it5A1 ASP 83 H 0.05 0.68 0.28 -0.55 8.40 8.88 3it5A1 ASP 83 HA 0.02 0.18 0.54 -0.75 4.63 4.62 3it5A1 ASP 83 HB2 0.02 -0.02 -0.31 -0.04 2.71 2.36 3it5A1 ASP 83 HB3 -0.00 0.05 -0.29 -0.04 2.70 2.42 3it5A1 GLN 84 H 0.00 0.13 0.14 -0.55 8.47 8.20 3it5A1 GLN 84 HA -0.01 0.05 0.33 -0.75 4.36 3.97 3it5A1 GLN 84 HB2 -0.02 0.05 -0.20 -0.04 2.15 1.93 3it5A1 GLN 84 HB3 -0.02 0.05 0.09 -0.04 2.02 2.09 3it5A1 GLN 84 HG2 -0.02 0.03 0.01 -0.04 2.40 2.38 3it5A1 GLN 84 HG3 -0.02 -0.11 -0.12 -0.04 2.39 2.10 3it5A1 GLN 84 HE21 -0.06 0.03 -0.05 -0.04 6.97 6.84 3it5A1 GLN 84 HE22 -0.04 -0.05 -0.05 -0.04 7.69 7.50 3it5A1 ILE 85 H 0.01 0.03 -0.11 -0.55 8.25 7.63 3it5A1 ILE 85 HA 0.01 0.26 0.55 -0.75 4.18 4.25 3it5A1 ILE 85 HB 0.02 -0.06 0.10 -0.04 1.89 1.91 3it5A1 ILE 85 HG12 0.03 0.03 -0.16 -0.04 1.49 1.35 3it5A1 ILE 85 HG13 0.03 0.00 -0.14 -0.04 1.21 1.06 3it5A1 ILE 85 HG23 0.01 0.01 -0.04 -0.04 0.93 0.88 3it5A1 ILE 85 HD13 0.05 -0.05 -0.21 -0.04 0.88 0.63 3it5A1 GLN 86 H -0.01 0.53 0.20 -0.55 8.47 8.65 3it5A1 GLN 86 HA -0.01 0.16 0.86 -0.75 4.36 4.62 3it5A1 GLN 86 HB2 -0.01 -0.06 0.14 -0.04 2.15 2.18 3it5A1 GLN 86 HB3 -0.01 0.04 -0.07 -0.04 2.02 1.93 3it5A1 GLN 86 HG2 -0.01 -0.01 -0.38 -0.04 2.40 1.96 3it5A1 GLN 86 HG3 -0.02 0.14 -0.18 -0.04 2.39 2.28 3it5A1 GLN 86 HE21 -0.02 -0.09 -0.00 -0.04 6.97 6.82 3it5A1 GLN 86 HE22 -0.02 0.24 0.00 -0.04 7.69 7.87 3it5A1 VAL 87 H -0.01 0.13 -0.06 -0.55 8.24 7.75 3it5A1 VAL 87 HA -0.01 0.20 0.79 -0.75 4.13 4.35 3it5A1 VAL 87 HB -0.02 -0.01 0.06 -0.04 2.12 2.11 3it5A1 VAL 87 HG13 -0.03 0.03 -0.12 -0.04 0.97 0.81 3it5A1 VAL 87 HG23 -0.03 -0.00 -0.06 -0.04 0.95 0.82 3it5A1 SER 88 H -0.00 0.17 0.12 -0.55 8.46 8.20 3it5A1 SER 88 HA 0.01 0.21 0.90 -0.75 4.49 4.85 3it5A1 SER 88 HB2 0.00 0.02 -0.03 -0.04 3.95 3.89 3it5A1 SER 88 HB3 0.00 0.01 0.08 -0.04 3.93 3.99 3it5A1 ASN 89 H 0.01 0.15 0.15 -0.55 8.53 8.29 3it5A1 ASN 89 HA 0.01 0.08 0.55 -0.75 4.76 4.65 3it5A1 ASN 89 HB2 0.01 0.00 0.18 -0.04 2.88 3.03 3it5A1 ASN 89 HB3 0.01 0.06 0.04 -0.04 2.79 2.87 3it5A1 ASN 89 HD21 0.02 0.14 0.07 -0.04 7.03 7.21 3it5A1 ASN 89 HD22 0.01 -0.01 0.07 -0.04 7.74 7.77 3it5A1 GLY 90 H 0.01 0.59 0.33 -0.55 8.43 8.81 3it5A1 GLY 90 HA2 0.01 0.00 0.35 -0.51 4.01 3.86 3it5A1 GLY 90 HA3 0.00 0.09 0.54 -0.51 4.01 4.13 3it5A1 GLN 91 H 0.00 0.38 -0.31 -0.55 8.47 8.00 3it5A1 GLN 91 HA -0.00 0.05 0.53 -0.75 4.36 4.18 3it5A1 GLN 91 HB2 -0.00 -0.06 0.06 -0.04 2.15 2.11 3it5A1 GLN 91 HB3 -0.00 0.03 0.20 -0.04 2.02 2.21 3it5A1 GLN 91 HG2 -0.01 0.04 -0.33 -0.04 2.40 2.06 3it5A1 GLN 91 HG3 -0.00 0.05 0.03 -0.04 2.39 2.42 3it5A1 GLN 91 HE21 -0.01 0.06 0.04 -0.04 6.97 7.02 3it5A1 GLN 91 HE22 -0.01 0.07 0.00 -0.04 7.69 7.70 3it5A1 GLN 92 H 0.00 0.13 0.28 -0.55 8.47 8.34 3it5A1 GLN 92 HA 0.01 0.25 0.86 -0.75 4.36 4.73 3it5A1 GLN 92 HB2 0.00 -0.04 0.12 -0.04 2.15 2.19 3it5A1 GLN 92 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 3it5A1 GLN 92 HG2 0.00 0.04 0.16 -0.04 2.40 2.57 3it5A1 GLN 92 HG3 -0.00 -0.03 0.06 -0.04 2.39 2.37 3it5A1 GLN 92 HE21 -0.00 -0.06 -0.03 -0.04 6.97 6.84 3it5A1 GLN 92 HE22 -0.00 0.05 0.05 -0.04 7.69 7.74 3it5A1 VAL 93 H 0.01 0.60 0.42 -0.55 8.24 8.72 3it5A1 VAL 93 HA -0.01 0.14 0.84 -0.75 4.13 4.34 3it5A1 VAL 93 HB -0.03 0.01 0.04 -0.04 2.12 2.09 3it5A1 VAL 93 HG13 -0.02 0.01 -0.28 -0.04 0.97 0.64 3it5A1 VAL 93 HG23 -0.04 0.03 -0.17 -0.04 0.95 0.74 3it5A1 SER 94 H -0.01 0.16 0.10 -0.55 8.46 8.17 3it5A1 SER 94 HA 0.03 0.07 0.81 -0.75 4.49 4.65 3it5A1 SER 94 HB2 0.00 0.09 -0.07 -0.04 3.95 3.93 3it5A1 SER 94 HB3 0.02 0.01 0.07 -0.04 3.93 3.99 3it5A1 ALA 95 H 0.03 0.07 -0.11 -0.55 8.40 7.84 3it5A1 ALA 95 HA -0.01 0.17 0.11 -0.75 4.34 3.86 3it5A1 ALA 95 HB3 0.01 0.02 -0.06 -0.04 1.41 1.33 3it5A1 ASP 96 H -0.05 0.69 0.11 -0.55 8.40 8.59 3it5A1 ASP 96 HA -0.07 0.01 0.12 -0.75 4.63 3.94 3it5A1 ASP 96 HB2 -0.04 -0.03 -0.57 -0.04 2.71 2.03 3it5A1 ASP 96 HB3 -0.02 0.07 0.12 -0.04 2.70 2.82 3it5A1 THR 97 H -0.05 0.38 -0.17 -0.55 8.28 7.89 3it5A1 THR 97 HA -0.03 0.12 0.73 -0.75 4.39 4.45 3it5A1 THR 97 HB -0.05 -0.01 0.10 -0.04 4.32 4.31 3it5A1 THR 97 HG23 -0.03 0.03 -0.16 -0.04 1.22 1.02 3it5A1 LYS 98 H -0.03 0.17 0.10 -0.55 8.42 8.11 3it5A1 LYS 98 HA -0.04 0.06 0.35 -0.75 4.32 3.93 3it5A1 LYS 98 HB2 -0.02 0.00 0.05 -0.04 1.87 1.86 3it5A1 LYS 98 HB3 -0.02 0.00 0.13 -0.04 1.79 1.86 3it5A1 LYS 98 HG2 -0.01 -0.01 -0.22 -0.04 1.46 1.18 3it5A1 LYS 98 HG3 -0.00 0.05 0.03 -0.04 1.46 1.50 3it5A1 LYS 98 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.59 3it5A1 LYS 98 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 3it5A1 LYS 98 HE2 -0.02 -0.00 -0.07 -0.04 2.99 2.86 3it5A1 LYS 98 HE3 -0.00 0.22 -0.01 -0.04 2.99 3.15 3it5A1 LEU 99 H -0.06 0.68 0.41 -0.55 8.37 8.86 3it5A1 LEU 99 HA -0.06 0.09 0.59 -0.75 4.35 4.22 3it5A1 LEU 99 HB2 -0.12 0.05 -0.15 -0.04 1.64 1.39 3it5A1 LEU 99 HB3 -0.12 -0.08 -0.06 -0.04 1.64 1.34 3it5A1 LEU 99 HG -0.21 -0.00 -0.17 -0.04 1.64 1.21 3it5A1 LEU 99 HD13 -0.70 -0.02 -0.29 -0.04 0.93 -0.12 3it5A1 LEU 99 HD23 -0.13 -0.01 -0.21 -0.04 0.89 0.49 3it5A1 GLY 100 H -0.00 0.27 0.09 -0.55 8.43 8.24 3it5A1 GLY 100 HA2 -0.00 0.13 0.27 -0.51 4.01 3.89 3it5A1 GLY 100 HA3 0.01 0.16 0.56 -0.51 4.01 4.22 3it5A1 VAL 101 H 0.02 0.65 0.22 -0.55 8.24 8.58 3it5A1 VAL 101 HA 0.04 0.14 0.80 -0.75 4.13 4.37 3it5A1 VAL 101 HB -0.21 0.08 -0.06 -0.04 2.12 1.89 3it5A1 VAL 101 HG13 -0.09 -0.02 -0.34 -0.04 0.97 0.47 3it5A1 VAL 101 HG23 -0.06 -0.02 -0.27 -0.04 0.95 0.56 3it5A1 TYR 102 H -0.11 0.28 0.16 -0.55 8.29 8.07 3it5A1 TYR 102 HA 0.06 0.28 0.97 -0.75 4.56 5.11 3it5A1 TYR 102 HB2 -0.04 0.24 -0.00 -0.04 3.06 3.22 3it5A1 TYR 102 HB3 0.09 -0.02 -0.00 -0.04 2.98 3.01 3it5A1 TYR 102 HD2 -0.06 0.13 -0.20 -0.04 7.15 6.98 3it5A1 TYR 102 HE2 -0.94 0.05 -0.08 -0.04 6.85 5.84 3it5A1 ALA 103 H 0.17 0.60 0.13 -0.55 8.40 8.75 3it5A1 ALA 103 HA 0.05 -0.01 0.20 -0.75 4.34 3.83 3it5A1 ALA 103 HB3 0.09 0.02 -0.10 -0.04 1.41 1.38 3it5A1 GLY 104 H 0.06 0.12 0.12 -0.55 8.43 8.19 3it5A1 GLY 104 HA2 0.23 0.22 0.74 -0.51 4.01 4.68 3it5A1 GLY 104 HA3 0.08 0.16 0.33 -0.51 4.01 4.07 3it5A1 ASN 105 H 0.12 0.13 -0.09 -0.55 8.53 8.15 3it5A1 ASN 105 HA -0.05 0.17 0.67 -0.75 4.76 4.79 3it5A1 ASN 105 HB2 -0.14 -0.01 0.09 -0.04 2.88 2.78 3it5A1 ASN 105 HB3 -0.02 0.16 -0.01 -0.04 2.79 2.87 3it5A1 ASN 105 HD21 -0.02 0.06 0.02 -0.04 7.03 7.06 3it5A1 ASN 105 HD22 -0.00 0.03 -0.06 -0.04 7.74 7.66 3it5A1 ILE 106 H -1.13 0.24 0.06 -0.55 8.25 6.87 3it5A1 ILE 106 HA -1.29 0.11 0.17 -0.75 4.18 2.42 3it5A1 ILE 106 HB -2.02 0.03 0.04 -0.04 1.89 -0.10 3it5A1 ILE 106 HG12 -0.30 0.03 -0.10 -0.04 1.49 1.08 3it5A1 ILE 106 HG13 -0.44 0.00 -0.06 -0.04 1.21 0.66 3it5A1 ILE 106 HG23 -0.44 0.01 -0.13 -0.04 0.93 0.32 3it5A1 ILE 106 HD13 -0.06 0.01 -0.04 -0.04 0.88 0.76 3it5A1 ASN 107 H -0.32 -0.00 -0.42 -0.55 8.53 7.24 3it5A1 ASN 107 HA -0.14 0.15 0.26 -0.75 4.76 4.28 3it5A1 ASN 107 HB2 -0.10 -0.04 -0.00 -0.04 2.88 2.69 3it5A1 ASN 107 HB3 -0.09 0.09 -0.01 -0.04 2.79 2.74 3it5A1 ASN 107 HD21 -0.11 0.03 -0.01 -0.04 7.03 6.89 3it5A1 ASN 107 HD22 -0.09 0.06 -0.02 -0.04 7.74 7.65 3it5A1 THR 108 H -0.11 0.05 -0.12 -0.55 8.28 7.54 3it5A1 THR 108 HA -0.03 0.09 0.51 -0.75 4.39 4.21 3it5A1 THR 108 HB -0.03 -0.02 0.09 -0.04 4.32 4.32 3it5A1 THR 108 HG23 -0.00 0.03 -0.00 -0.04 1.22 1.21 3it5A1 ALA 109 H -0.10 0.46 -0.13 -0.55 8.40 8.08 3it5A1 ALA 109 HA 0.02 0.00 0.31 -0.75 4.34 3.91 3it5A1 ALA 109 HB3 0.02 -0.00 -0.06 -0.04 1.41 1.33 3it5A1 LEU 110 H -0.06 0.31 -0.79 -0.55 8.37 7.29 3it5A1 LEU 110 HA 0.11 0.23 0.86 -0.75 4.35 4.80 3it5A1 LEU 110 HB2 -0.00 0.06 0.02 -0.04 1.64 1.67 3it5A1 LEU 110 HB3 0.10 -0.05 -0.11 -0.04 1.64 1.54 3it5A1 LEU 110 HG 0.02 -0.08 -0.43 -0.04 1.64 1.11 3it5A1 LEU 110 HD13 0.03 -0.00 -0.22 -0.04 0.93 0.70 3it5A1 LEU 110 HD23 0.26 0.02 -0.44 -0.04 0.89 0.69 3it5A1 CYS 111 H 0.02 0.43 -0.12 -0.55 8.50 8.28 3it5A1 CYS 111 HA 0.03 0.11 0.51 -0.75 4.58 4.48 3it5A1 CYS 111 HB2 0.04 -0.06 0.14 -0.04 2.97 3.05 3it5A1 CYS 111 HB3 0.02 0.19 0.20 -0.04 2.97 3.35 3it5A1 GLU 112 H 0.28 0.14 -0.29 -0.55 8.60 8.19 3it5A1 GLU 112 HA 0.09 0.21 0.85 -0.75 4.29 4.69 3it5A1 GLU 112 HB2 0.26 -0.01 0.01 -0.04 2.09 2.31 3it5A1 GLU 112 HB3 0.03 0.01 0.15 -0.04 1.99 2.14 3it5A1 GLU 112 HG2 0.07 0.08 -0.04 -0.04 2.34 2.41 3it5A1 GLU 112 HG3 0.14 -0.12 -0.28 -0.04 2.34 2.04 3it5A1 GLY 113 H 0.13 0.37 -0.40 -0.55 8.43 7.98 3it5A1 GLY 113 HA2 0.08 0.07 0.29 -0.51 4.01 3.93 3it5A1 GLY 113 HA3 0.07 0.07 0.55 -0.51 4.01 4.19 3it5A1 GLY 114 H 0.08 0.09 0.16 -0.55 8.43 8.21 3it5A1 GLY 114 HA2 0.10 0.01 0.30 -0.51 4.01 3.91 3it5A1 GLY 114 HA3 0.20 0.21 0.70 -0.51 4.01 4.60 3it5A1 SER 115 H 0.18 0.26 0.20 -0.55 8.46 8.55 3it5A1 SER 115 HA 0.12 0.00 0.57 -0.75 4.49 4.42 3it5A1 SER 115 HB2 0.09 0.00 -0.02 -0.04 3.95 3.98 3it5A1 SER 115 HB3 0.09 0.00 -0.02 -0.04 3.93 3.97 3it5A1 SER 116 H 0.17 0.29 0.08 -0.55 8.46 8.45 3it5A1 SER 116 HA 0.23 0.08 0.50 -0.75 4.49 4.54 3it5A1 SER 116 HB2 0.01 0.18 -0.12 -0.04 3.95 3.99 3it5A1 SER 116 HB3 0.37 -0.06 -0.16 -0.04 3.93 4.04 3it5A1 THR 117 H 0.13 0.19 0.09 -0.55 8.28 8.14 3it5A1 THR 117 HA 0.08 0.08 0.50 -0.75 4.39 4.30 3it5A1 THR 117 HB -0.04 0.04 0.03 -0.04 4.32 4.31 3it5A1 THR 117 HG23 -0.07 -0.01 -0.01 -0.04 1.22 1.09 3it5A1 GLY 118 H -0.04 0.18 -0.10 -0.55 8.43 7.92 3it5A1 GLY 118 HA2 -2.09 -0.06 0.22 -0.51 4.01 1.58 3it5A1 GLY 118 HA3 -0.65 0.27 0.28 -0.51 4.01 3.41 3it5A1 PRO 119 HA -0.31 0.07 0.41 -0.51 4.44 4.09 3it5A1 PRO 119 HB2 -0.12 -0.06 -0.00 -0.04 2.28 2.06 3it5A1 PRO 119 HB3 0.09 0.16 -0.00 -0.04 2.02 2.22 3it5A1 PRO 119 HG2 -0.17 0.13 -0.13 -0.04 2.03 1.83 3it5A1 PRO 119 HG3 -0.13 -0.10 -0.01 -0.04 2.03 1.74 3it5A1 PRO 119 HD2 -0.57 0.50 -0.15 -0.04 3.68 3.42 3it5A1 PRO 119 HD3 -1.63 -0.07 -0.13 -0.04 3.65 1.79 3it5A1 HIS 120 H -0.42 0.32 0.31 -0.55 8.41 8.07 3it5A1 HIS 120 HA -1.29 0.01 0.39 -0.75 4.63 2.99 3it5A1 HIS 120 HB2 -0.92 -0.05 -0.01 -0.04 3.26 2.25 3it5A1 HIS 120 HB3 -1.40 0.15 -0.13 -0.04 3.20 1.78 3it5A1 HIS 120 HD2 0.26 0.06 -0.50 -0.04 6.97 6.75 3it5A1 HIS 120 HE1 -0.07 -0.15 0.05 -0.04 7.75 7.53 3it5A1 LEU 121 H -0.31 0.62 0.35 -0.55 8.37 8.48 3it5A1 LEU 121 HA 0.14 0.30 1.07 -0.75 4.35 5.11 3it5A1 LEU 121 HB2 0.34 -0.04 0.08 -0.04 1.64 1.98 3it5A1 LEU 121 HB3 0.30 0.03 0.22 -0.04 1.64 2.14 3it5A1 LEU 121 HG 0.27 -0.03 -0.48 -0.04 1.64 1.35 3it5A1 LEU 121 HD13 0.39 0.05 -0.01 -0.04 0.93 1.32 3it5A1 LEU 121 HD23 0.32 -0.01 -0.05 -0.04 0.89 1.11 3it5A1 HIS 122 H 0.37 0.45 0.16 -0.55 8.41 8.84 3it5A1 HIS 122 HA 0.35 0.11 0.74 -0.75 4.63 5.07 3it5A1 HIS 122 HB2 0.56 0.02 -0.02 -0.04 3.26 3.78 3it5A1 HIS 122 HB3 0.17 -0.03 0.08 -0.04 3.20 3.37 3it5A1 HIS 122 HD2 0.12 -0.10 -0.16 -0.04 6.97 6.78 3it5A1 HIS 122 HE1 0.05 0.02 -0.15 -0.04 7.75 7.62 3it5A1 PHE 123 H -0.20 0.40 0.15 -0.55 8.34 8.14 3it5A1 PHE 123 HA -0.28 0.34 1.02 -0.75 4.62 4.95 3it5A1 PHE 123 HB2 -0.17 -0.04 -0.11 -0.04 3.15 2.79 3it5A1 PHE 123 HB3 -0.57 0.18 0.17 -0.04 3.06 2.81 3it5A1 PHE 123 HD2 -1.07 0.01 0.00 -0.04 7.28 6.18 3it5A1 PHE 123 HE2 -0.41 -0.05 -0.06 -0.04 7.38 6.82 3it5A1 PHE 123 HZ 0.21 0.03 -0.05 -0.04 7.32 7.46 3it5A1 SER 124 H -0.52 0.53 0.38 -0.55 8.46 8.30 3it5A1 SER 124 HA -0.38 0.36 1.06 -0.75 4.49 4.78 3it5A1 SER 124 HB2 0.18 -0.09 -0.01 -0.04 3.95 3.98 3it5A1 SER 124 HB3 0.21 0.02 -0.08 -0.04 3.93 4.04 3it5A1 LEU 125 H -0.06 0.62 0.38 -0.55 8.37 8.77 3it5A1 LEU 125 HA -0.02 0.19 1.04 -0.75 4.35 4.80 3it5A1 LEU 125 HB2 0.09 -0.01 0.10 -0.04 1.64 1.79 3it5A1 LEU 125 HB3 0.12 0.07 0.18 -0.04 1.64 1.96 3it5A1 LEU 125 HG 0.38 -0.01 -0.16 -0.04 1.64 1.81 3it5A1 LEU 125 HD13 0.08 0.02 0.06 -0.04 0.93 1.04 3it5A1 LEU 125 HD23 0.08 0.02 -0.10 -0.04 0.89 0.84 3it5A1 LEU 126 H 0.13 0.88 0.44 -0.55 8.37 9.28 3it5A1 LEU 126 HA 0.02 0.26 1.00 -0.75 4.35 4.88 3it5A1 LEU 126 HB2 -0.04 -0.04 -0.16 -0.04 1.64 1.36 3it5A1 LEU 126 HB3 -0.15 -0.13 -0.15 -0.04 1.64 1.17 3it5A1 LEU 126 HG -0.54 0.02 -0.49 -0.04 1.64 0.59 3it5A1 LEU 126 HD13 -0.09 -0.03 -0.50 -0.04 0.93 0.26 3it5A1 LEU 126 HD23 -0.55 -0.01 -0.39 -0.04 0.89 -0.11 3it5A1 TYR 127 H -0.06 0.57 0.18 -0.55 8.29 8.42 3it5A1 TYR 127 HA -0.36 0.10 0.32 -0.75 4.56 3.87 3it5A1 TYR 127 HB2 -1.00 0.10 -0.16 -0.04 3.06 1.96 3it5A1 TYR 127 HB3 -0.46 0.01 0.00 -0.04 2.98 2.50 3it5A1 TYR 127 HD2 -1.19 -0.04 -0.09 -0.04 7.15 5.78 3it5A1 TYR 127 HE2 -0.57 -0.01 -0.04 -0.04 6.85 6.19 3it5A1 ASN 128 H -0.56 0.36 0.01 -0.55 8.53 7.80 3it5A1 ASN 128 HA -0.32 0.06 0.34 -0.75 4.76 4.08 3it5A1 ASN 128 HB2 -0.36 0.12 -0.13 -0.04 2.88 2.48 3it5A1 ASN 128 HB3 -0.24 -0.00 0.22 -0.04 2.79 2.73 3it5A1 ASN 128 HD21 -0.43 0.04 0.00 -0.04 7.03 6.60 3it5A1 ASN 128 HD22 -0.32 0.01 -0.05 -0.04 7.74 7.33 3it5A1 GLY 129 H -0.17 0.06 -0.40 -0.55 8.43 7.36 3it5A1 GLY 129 HA2 -0.14 -0.03 0.18 -0.51 4.01 3.51 3it5A1 GLY 129 HA3 -0.12 0.15 0.54 -0.51 4.01 4.08 3it5A1 ALA 130 H -0.14 0.39 -0.21 -0.55 8.40 7.89 3it5A1 ALA 130 HA -0.18 0.15 0.94 -0.75 4.34 4.49 3it5A1 ALA 130 HB3 -0.03 0.04 0.01 -0.04 1.41 1.38 3it5A1 PHE 131 H 0.02 0.08 0.14 -0.55 8.34 8.02 3it5A1 PHE 131 HA 0.00 0.23 0.62 -0.75 4.62 4.72 3it5A1 PHE 131 HB2 -0.00 -0.04 0.12 -0.04 3.15 3.19 3it5A1 PHE 131 HB3 -0.02 0.03 0.07 -0.04 3.06 3.10 3it5A1 PHE 131 HD2 -0.02 0.07 -0.03 -0.04 7.28 7.26 3it5A1 PHE 131 HE2 -0.02 0.01 -0.08 -0.04 7.38 7.24 3it5A1 PHE 131 HZ -0.01 0.02 -0.09 -0.04 7.32 7.21 3it5A1 VAL 132 H 0.17 0.73 0.37 -0.55 8.24 8.97 3it5A1 VAL 132 HA 0.06 0.11 0.80 -0.75 4.13 4.34 3it5A1 VAL 132 HB 0.09 -0.01 0.04 -0.04 2.12 2.21 3it5A1 VAL 132 HG13 -0.01 0.02 -0.22 -0.04 0.97 0.72 3it5A1 VAL 132 HG23 0.30 0.03 -0.31 -0.04 0.95 0.92 3it5A1 SER 133 H 0.01 0.13 0.09 -0.55 8.46 8.15 3it5A1 SER 133 HA -0.03 -0.02 0.21 -0.75 4.49 3.89 3it5A1 SER 133 HB2 -0.15 -0.06 0.10 -0.04 3.95 3.80 3it5A1 SER 133 HB3 -0.03 0.11 0.14 -0.04 3.93 4.12 3it5A1 LEU 134 H 0.04 0.48 0.23 -0.55 8.37 8.58 3it5A1 LEU 134 HA 0.10 0.15 0.59 -0.75 4.35 4.43 3it5A1 LEU 134 HB2 0.10 0.03 0.10 -0.04 1.64 1.83 3it5A1 LEU 134 HB3 0.14 -0.04 0.03 -0.04 1.64 1.74 3it5A1 LEU 134 HG 0.11 0.05 0.02 -0.04 1.64 1.78 3it5A1 LEU 134 HD13 0.25 -0.01 -0.28 -0.04 0.93 0.85 3it5A1 LEU 134 HD23 0.38 0.00 -0.01 -0.04 0.89 1.22 3it5A1 GLN 135 H -0.01 -0.08 -0.32 -0.55 8.47 7.52 3it5A1 GLN 135 HA -0.05 0.00 0.41 -0.75 4.36 3.97 3it5A1 GLN 135 HB2 -0.04 -0.07 0.13 -0.04 2.15 2.13 3it5A1 GLN 135 HB3 -0.02 0.01 0.09 -0.04 2.02 2.05 3it5A1 GLN 135 HG2 -0.02 -0.02 0.02 -0.04 2.40 2.34 3it5A1 GLN 135 HG3 -0.03 0.08 -0.16 -0.04 2.39 2.25 3it5A1 GLN 135 HE21 -0.05 0.02 0.09 -0.04 6.97 6.99 3it5A1 GLN 135 HE22 -0.03 0.01 0.03 -0.04 7.69 7.66 3it5A1 GLY 136 H -0.07 0.53 0.39 -0.55 8.43 8.74 3it5A1 GLY 136 HA2 -0.04 -0.02 0.37 -0.51 4.01 3.80 3it5A1 GLY 136 HA3 -0.04 0.02 0.39 -0.51 4.01 3.86 3it5A1 ALA 137 H -0.05 0.44 -0.39 -0.55 8.40 7.86 3it5A1 ALA 137 HA -0.24 0.07 0.47 -0.75 4.34 3.90 3it5A1 ALA 137 HB3 -0.19 0.01 0.03 -0.04 1.41 1.23 3it5A1 SER 138 H -0.34 0.16 0.16 -0.55 8.46 7.89 3it5A1 SER 138 HA -0.06 0.42 1.09 -0.75 4.49 5.19 3it5A1 SER 138 HB2 -0.20 -0.13 0.17 -0.04 3.95 3.74 3it5A1 SER 138 HB3 -0.11 0.23 0.00 -0.04 3.93 4.01 3it5A1 PHE 139 H 0.20 0.63 0.09 -0.55 8.34 8.70 3it5A1 PHE 139 HA 0.01 0.19 0.46 -0.75 4.62 4.52 3it5A1 PHE 139 HB2 0.18 -0.04 0.03 -0.04 3.15 3.28 3it5A1 PHE 139 HB3 0.03 -0.11 -0.31 -0.04 3.06 2.64 3it5A1 PHE 139 HD2 0.15 0.09 -0.25 -0.04 7.28 7.23 3it5A1 PHE 139 HE2 0.29 -0.03 -0.12 -0.04 7.38 7.48 3it5A1 PHE 139 HZ 0.18 -0.03 -0.10 -0.04 7.32 7.33 3it5A1 GLY 140 H -0.00 0.80 0.37 -0.55 8.43 9.05 3it5A1 GLY 140 HA2 -0.06 0.01 0.48 -0.51 4.01 3.92 3it5A1 GLY 140 HA3 -0.07 0.03 0.75 -0.51 4.01 4.21 3it5A1 PRO 141 HA -0.13 0.13 0.51 -0.51 4.44 4.45 3it5A1 PRO 141 HB2 -0.30 -0.25 0.08 -0.04 2.28 1.77 3it5A1 PRO 141 HB3 -0.19 0.03 0.10 -0.04 2.02 1.92 3it5A1 PRO 141 HG2 -1.08 0.06 0.08 -0.04 2.03 1.04 3it5A1 PRO 141 HG3 -0.36 0.03 0.08 -0.04 2.03 1.73 3it5A1 PRO 141 HD2 -0.35 0.19 0.36 -0.04 3.68 3.83 3it5A1 PRO 141 HD3 -0.19 0.11 0.16 -0.04 3.65 3.69 3it5A1 TYR 142 H -0.16 0.33 -0.27 -0.55 8.29 7.64 3it5A1 TYR 142 HA 0.05 0.14 0.23 -0.75 4.56 4.23 3it5A1 TYR 142 HB2 0.22 0.10 0.06 -0.04 3.06 3.40 3it5A1 TYR 142 HB3 0.28 -0.06 -0.19 -0.04 2.98 2.98 3it5A1 TYR 142 HD2 -0.02 0.09 -0.16 -0.04 7.15 7.02 3it5A1 TYR 142 HE2 -0.60 0.08 0.01 -0.04 6.85 6.30 3it5A1 ARG 143 H 0.23 0.66 0.36 -0.55 8.46 9.16 3it5A1 ARG 143 HA 0.06 0.35 0.80 -0.75 4.34 4.80 3it5A1 ARG 143 HB2 0.09 0.01 0.04 -0.04 1.90 2.01 3it5A1 ARG 143 HB3 0.22 -0.07 0.16 -0.04 1.80 2.07 3it5A1 ARG 143 HG2 0.02 -0.00 -0.33 -0.04 1.67 1.32 3it5A1 ARG 143 HG3 -0.00 0.23 -0.15 -0.04 1.67 1.71 3it5A1 ARG 143 HD2 0.09 -0.07 -0.04 -0.04 3.22 3.17 3it5A1 ARG 143 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.12 3it5A1 ILE 144 H -0.01 0.65 0.14 -0.55 8.25 8.47 3it5A1 ILE 144 HA -0.42 0.22 0.90 -0.75 4.18 4.12 3it5A1 ILE 144 HB -0.41 -0.03 -0.02 -0.04 1.89 1.39 3it5A1 ILE 144 HG12 -0.25 -0.13 -0.39 -0.04 1.49 0.68 3it5A1 ILE 144 HG13 -0.89 0.12 -0.01 -0.04 1.21 0.38 3it5A1 ILE 144 HG23 0.07 0.11 0.09 -0.04 0.93 1.16 3it5A1 ILE 144 HD13 -0.40 -0.02 -0.10 -0.04 0.88 0.32 3it5A1 ASN 145 H -0.67 0.60 0.36 -0.55 8.53 8.27 3it5A1 ASN 145 HA -0.24 0.02 0.92 -0.75 4.76 4.71 3it5A1 ASN 145 HB2 -0.78 -0.01 0.03 -0.04 2.88 2.09 3it5A1 ASN 145 HB3 -1.48 0.00 0.09 -0.04 2.79 1.36 3it5A1 ASN 145 HD21 -0.02 -0.10 0.01 -0.04 7.03 6.88 3it5A1 ASN 145 HD22 -0.24 0.48 -0.06 -0.04 7.74 7.89 3it5A1 VAL 146 H -0.09 0.09 0.13 -0.55 8.24 7.82 3it5A1 VAL 146 HA 0.18 0.00 0.62 -0.75 4.13 4.18 3it5A1 VAL 146 HB -0.01 -0.05 0.16 -0.04 2.12 2.18 3it5A1 VAL 146 HG13 0.09 -0.01 -0.08 -0.04 0.97 0.94 3it5A1 VAL 146 HG23 0.10 -0.02 -0.03 -0.04 0.95 0.95 3it5A1 GLY 147 H 0.24 0.03 0.17 -0.55 8.43 8.32 3it5A1 GLY 147 HA2 0.14 0.13 0.21 -0.51 4.01 3.98 3it5A1 GLY 147 HA3 0.14 -0.04 0.29 -0.51 4.01 3.89 3it5A1 THR 148 H 0.13 0.00 0.15 -0.55 8.28 8.01 3it5A1 THR 148 HA 0.15 0.24 0.59 -0.75 4.39 4.63 3it5A1 THR 148 HB 0.08 0.02 0.08 -0.04 4.32 4.46 3it5A1 THR 148 HG23 0.07 0.01 -0.03 -0.04 1.22 1.23 3it5A1 SER 149 H 0.14 0.01 0.07 -0.55 8.46 8.13 3it5A1 SER 149 HA 0.23 0.22 0.72 -0.75 4.49 4.90 3it5A1 SER 149 HB2 0.06 0.09 0.10 -0.04 3.95 4.16 3it5A1 SER 149 HB3 0.09 0.04 -0.01 -0.04 3.93 4.01 3it5A1 ASN 150 H -0.03 0.18 0.11 -0.55 8.53 8.24 3it5A1 ASN 150 HA -0.68 0.08 0.62 -0.75 4.76 4.03 3it5A1 ASN 150 HB2 -0.02 0.01 0.19 -0.04 2.88 3.02 3it5A1 ASN 150 HB3 -0.14 0.10 0.02 -0.04 2.79 2.73 3it5A1 ASN 150 HD21 0.15 0.35 -0.15 -0.04 7.03 7.34 3it5A1 ASN 150 HD22 0.06 -0.11 0.07 -0.04 7.74 7.72 3it5A1 TYR 151 H -0.40 0.63 0.19 -0.55 8.29 8.17 3it5A1 TYR 151 HA -0.14 0.11 0.12 -0.75 4.56 3.90 3it5A1 TYR 151 HB2 -0.11 0.23 0.04 -0.04 3.06 3.19 3it5A1 TYR 151 HB3 -0.12 -0.08 0.15 -0.04 2.98 2.88 3it5A1 TYR 151 HD2 -0.17 0.04 -0.13 -0.04 7.15 6.84 3it5A1 TYR 151 HE2 -0.35 0.02 -0.03 -0.04 6.85 6.45 3it5A1 ASP 152 H -0.09 0.54 -0.37 -0.55 8.40 7.93 3it5A1 ASP 152 HA 0.02 0.00 0.48 -0.75 4.63 4.38 3it5A1 ASP 152 HB2 0.05 -0.04 0.15 -0.04 2.71 2.83 3it5A1 ASP 152 HB3 0.03 0.01 0.19 -0.04 2.70 2.89 3it5A1 ASN 153 H 0.04 0.05 0.26 -0.55 8.53 8.34 3it5A1 ASN 153 HA 0.05 0.21 0.87 -0.75 4.76 5.14 3it5A1 ASN 153 HB2 0.03 0.01 0.16 -0.04 2.88 3.05 3it5A1 ASN 153 HB3 -0.08 -0.02 -0.03 -0.04 2.79 2.62 3it5A1 ASN 153 HD21 0.15 -0.00 0.02 -0.04 7.03 7.15 3it5A1 ASN 153 HD22 0.24 -0.03 0.04 -0.04 7.74 7.95 3it5A1 ASP 154 H 0.09 -0.04 0.14 -0.55 8.40 8.05 3it5A1 ASP 154 HA 0.09 0.11 0.62 -0.75 4.63 4.70 3it5A1 ASP 154 HB2 0.07 0.04 0.20 -0.04 2.71 2.97 3it5A1 ASP 154 HB3 0.10 -0.08 0.18 -0.04 2.70 2.86 3it5A1 CYS 155 H 0.10 0.17 0.26 -0.55 8.50 8.48 3it5A1 CYS 155 HA 0.18 0.47 0.34 -0.75 4.58 4.81 3it5A1 CYS 155 HB2 0.10 0.03 0.19 -0.04 2.97 3.26 3it5A1 CYS 155 HB3 0.07 -0.03 0.04 -0.04 2.97 3.00 3it5A1 ARG 156 H 0.10 -0.07 -0.46 -0.55 8.46 7.48 3it5A1 ARG 156 HA 0.04 0.16 0.57 -0.75 4.34 4.36 3it5A1 ARG 156 HB2 0.07 -0.10 0.00 -0.04 1.90 1.83 3it5A1 ARG 156 HB3 0.06 0.04 -0.04 -0.04 1.80 1.82 3it5A1 ARG 156 HG2 0.02 0.04 -0.00 -0.04 1.67 1.69 3it5A1 ARG 156 HG3 0.03 -0.01 -0.07 -0.04 1.67 1.57 3it5A1 ARG 156 HD2 0.02 0.02 -0.02 -0.04 3.22 3.21 3it5A1 ARG 156 HD3 0.04 -0.07 -0.01 -0.04 3.22 3.14 3it5A1 ARG 157 H 0.17 0.27 -0.16 -0.55 8.46 8.19 3it5A1 ARG 157 HA 0.18 0.23 0.80 -0.75 4.34 4.80 3it5A1 ARG 157 HB2 0.13 -0.08 0.06 -0.04 1.90 1.97 3it5A1 ARG 157 HB3 0.11 0.00 0.00 -0.04 1.80 1.87 3it5A1 ARG 157 HG2 0.09 0.11 -0.14 -0.04 1.67 1.69 3it5A1 ARG 157 HG3 0.09 -0.10 -0.14 -0.04 1.67 1.48 3it5A1 ARG 157 HD2 0.09 -0.14 0.04 -0.04 3.22 3.16 3it5A1 ARG 157 HD3 0.07 0.05 -0.01 -0.04 3.22 3.30 3it5A1 TYR 158 H 0.24 0.60 0.08 -0.55 8.29 8.66 3it5A1 TYR 158 HA -0.17 0.37 0.83 -0.75 4.56 4.84 3it5A1 TYR 158 HB2 -0.00 -0.14 -0.00 -0.04 3.06 2.88 3it5A1 TYR 158 HB3 0.03 -0.11 -0.06 -0.04 2.98 2.79 3it5A1 TYR 158 HD2 -0.06 -0.08 0.07 -0.04 7.15 7.04 3it5A1 TYR 158 HE2 -0.06 0.00 -0.16 -0.04 6.85 6.59 3it5A1 TYR 159 H -0.86 0.42 0.23 -0.55 8.29 7.54 3it5A1 TYR 159 HA -0.22 0.16 0.57 -0.75 4.56 4.31 3it5A1 TYR 159 HB2 0.03 -0.08 -0.07 -0.04 3.06 2.90 3it5A1 TYR 159 HB3 -0.01 0.22 -0.19 -0.04 2.98 2.95 3it5A1 TYR 159 HD2 0.03 -0.01 -0.65 -0.04 7.15 6.48 3it5A1 TYR 159 HE2 -0.02 0.05 -0.16 -0.04 6.85 6.68 3it5A1 PHE 160 H 0.31 0.69 0.28 -0.55 8.34 9.06 3it5A1 PHE 160 HA -0.01 0.20 0.78 -0.75 4.62 4.84 3it5A1 PHE 160 HB2 -0.17 -0.01 0.16 -0.04 3.15 3.10 3it5A1 PHE 160 HB3 -0.29 -0.03 -0.06 -0.04 3.06 2.64 3it5A1 PHE 160 HD2 -0.21 0.05 -0.14 -0.04 7.28 6.94 3it5A1 PHE 160 HE2 -0.38 0.01 -0.14 -0.04 7.38 6.82 3it5A1 PHE 160 HZ -1.29 0.00 -0.09 -0.04 7.32 5.90 3it5A1 TYR 161 H 0.36 0.85 0.20 -0.55 8.29 9.14 3it5A1 TYR 161 HA 0.31 0.22 1.03 -0.75 4.56 5.36 3it5A1 TYR 161 HB2 0.28 -0.02 -0.03 -0.04 3.06 3.25 3it5A1 TYR 161 HB3 0.21 0.04 0.15 -0.04 2.98 3.34 3it5A1 TYR 161 HD2 0.06 -0.03 -0.20 -0.04 7.15 6.94 3it5A1 TYR 161 HE2 0.02 0.08 -0.16 -0.04 6.85 6.74 3it5A1 ASN 162 H 0.13 0.68 0.24 -0.55 8.53 9.02 3it5A1 ASN 162 HA -0.14 0.10 0.40 -0.75 4.76 4.37 3it5A1 ASN 162 HB2 0.20 0.13 0.06 -0.04 2.88 3.23 3it5A1 ASN 162 HB3 0.03 -0.15 0.22 -0.04 2.79 2.85 3it5A1 ASN 162 HD21 -0.16 0.04 -0.02 -0.04 7.03 6.84 3it5A1 ASN 162 HD22 -0.05 0.09 -0.01 -0.04 7.74 7.73 3it5A1 GLN 163 H -0.15 0.70 0.28 -0.55 8.47 8.76 3it5A1 GLN 163 HA -0.13 0.09 0.39 -0.75 4.36 3.95 3it5A1 GLN 163 HB2 -0.03 0.06 0.16 -0.04 2.15 2.30 3it5A1 GLN 163 HB3 0.04 -0.05 0.16 -0.04 2.02 2.13 3it5A1 GLN 163 HG2 0.25 -0.07 0.02 -0.04 2.40 2.56 3it5A1 GLN 163 HG3 0.10 0.17 0.16 -0.04 2.39 2.78 3it5A1 GLN 163 HE21 -0.01 -0.03 -0.10 -0.04 6.97 6.79 3it5A1 GLN 163 HE22 -0.01 0.47 0.02 -0.04 7.69 8.13 3it5A1 SER 164 H -0.15 -0.03 -0.31 -0.55 8.46 7.43 3it5A1 SER 164 HA -0.05 0.25 0.85 -0.75 4.49 4.78 3it5A1 SER 164 HB2 -0.08 0.02 0.01 -0.04 3.95 3.87 3it5A1 SER 164 HB3 -0.11 -0.04 0.04 -0.04 3.93 3.77 3it5A1 ALA 165 H -0.12 -0.00 -0.10 -0.55 8.40 7.63 3it5A1 ALA 165 HA -0.03 0.25 0.86 -0.75 4.34 4.66 3it5A1 ALA 165 HB3 -0.01 -0.00 0.01 -0.04 1.41 1.37 3it5A1 GLY 166 H -0.19 0.26 0.09 -0.55 8.43 8.04 3it5A1 GLY 166 HA2 -0.05 0.06 0.29 -0.51 4.01 3.80 3it5A1 GLY 166 HA3 0.03 0.08 0.48 -0.51 4.01 4.09 3it5A1 THR 167 H -0.09 -0.07 -0.21 -0.55 8.28 7.36 3it5A1 THR 167 HA -0.02 0.14 0.58 -0.75 4.39 4.34 3it5A1 THR 167 HB -0.27 0.10 -0.05 -0.04 4.32 4.06 3it5A1 THR 167 HG23 -0.01 0.03 -0.05 -0.04 1.22 1.14 3it5A1 THR 168 H -0.07 0.16 0.21 -0.55 8.28 8.03 3it5A1 THR 168 HA 0.22 0.19 0.91 -0.75 4.39 4.94 3it5A1 THR 168 HB -0.03 -0.04 0.10 -0.04 4.32 4.31 3it5A1 THR 168 HG23 -0.05 0.00 -0.14 -0.04 1.22 0.99 3it5A1 HIS 169 H 0.30 0.41 0.24 -0.55 8.41 8.81 3it5A1 HIS 169 HA 0.07 0.12 0.98 -0.75 4.63 5.05 3it5A1 HIS 169 HB2 0.04 -0.02 0.18 -0.04 3.26 3.42 3it5A1 HIS 169 HB3 -0.05 0.07 -0.00 -0.04 3.20 3.18 3it5A1 HIS 169 HD2 0.23 0.20 -0.07 -0.04 6.97 7.28 3it5A1 HIS 169 HE1 0.16 -0.02 -0.04 -0.04 7.75 7.80 3it5A1 CYS 170 H 0.10 0.14 0.15 -0.55 8.50 8.35 3it5A1 CYS 170 HA 0.15 0.14 0.52 -0.75 4.58 4.63 3it5A1 CYS 170 HB2 0.09 0.03 0.03 -0.04 2.97 3.08 3it5A1 CYS 170 HB3 0.11 0.05 0.14 -0.04 2.97 3.22 3it5A1 ALA 171 H 0.18 0.14 0.14 -0.55 8.40 8.31 3it5A1 ALA 171 HA 0.02 0.17 0.55 -0.75 4.34 4.33 3it5A1 ALA 171 HB3 -0.12 -0.00 0.08 -0.04 1.41 1.33 3it5A1 PHE 172 H -0.25 0.62 0.26 -0.55 8.34 8.41 3it5A1 PHE 172 HA -0.01 0.00 0.25 -0.75 4.62 4.11 3it5A1 PHE 172 HB2 -0.06 0.13 -0.03 -0.04 3.15 3.14 3it5A1 PHE 172 HB3 -0.11 -0.03 0.15 -0.04 3.06 3.03 3it5A1 PHE 172 HD2 -0.29 0.04 -0.12 -0.04 7.28 6.87 3it5A1 PHE 172 HE2 -0.91 -0.03 -0.06 -0.04 7.38 6.34 3it5A1 PHE 172 HZ -0.50 -0.04 -0.01 -0.04 7.32 6.73 3it5A1 ARG 173 H 0.08 0.32 -0.24 -0.55 8.46 8.07 3it5A1 ARG 173 HA 0.08 0.16 0.63 -0.75 4.34 4.46 3it5A1 ARG 173 HB2 0.08 0.03 -0.01 -0.04 1.90 1.96 3it5A1 ARG 173 HB3 0.08 0.06 -0.01 -0.04 1.80 1.89 3it5A1 ARG 173 HG2 0.06 -0.07 0.04 -0.04 1.67 1.65 3it5A1 ARG 173 HG3 0.06 0.04 0.12 -0.04 1.67 1.85 3it5A1 ARG 173 HD2 0.10 0.13 -0.45 -0.04 3.22 2.96 3it5A1 ARG 173 HD3 0.08 -0.08 -0.13 -0.04 3.22 3.05 3it5A1 PRO 174 HA 0.06 0.08 0.16 -0.51 4.44 4.23 3it5A1 PRO 174 HB2 0.11 -0.03 0.00 -0.04 2.28 2.32 3it5A1 PRO 174 HB3 0.10 0.03 -0.07 -0.04 2.02 2.04 3it5A1 PRO 174 HG2 0.06 0.00 0.04 -0.04 2.03 2.09 3it5A1 PRO 174 HG3 0.02 0.08 -0.01 -0.04 2.03 2.09 3it5A1 PRO 174 HD2 0.06 0.06 0.17 -0.04 3.68 3.94 3it5A1 PRO 174 HD3 0.05 0.17 0.13 -0.04 3.65 3.96 3it5A1 LEU 175 H 0.08 0.54 0.19 -0.55 8.37 8.64 3it5A1 LEU 175 HA 0.05 0.10 0.88 -0.75 4.35 4.62 3it5A1 LEU 175 HB2 -0.14 0.11 0.07 -0.04 1.64 1.64 3it5A1 LEU 175 HB3 0.23 -0.04 0.23 -0.04 1.64 2.03 3it5A1 LEU 175 HG -0.40 0.04 -0.15 -0.04 1.64 1.09 3it5A1 LEU 175 HD13 -0.92 -0.01 -0.02 -0.04 0.93 -0.07 3it5A1 LEU 175 HD23 -1.06 -0.02 -0.05 -0.04 0.89 -0.27 3it5A1 TYR 176 H 0.29 0.16 0.03 -0.55 8.29 8.21 3it5A1 TYR 176 HA 0.23 0.09 0.29 -0.75 4.56 4.42 3it5A1 TYR 176 HB2 0.11 0.01 -0.02 -0.04 3.06 3.12 3it5A1 TYR 176 HB3 0.13 -0.03 0.03 -0.04 2.98 3.07 3it5A1 TYR 176 HD2 0.05 -0.02 -0.27 -0.04 7.15 6.87 3it5A1 TYR 176 HE2 -0.03 0.10 -0.13 -0.04 6.85 6.75 3it5A1 ASN 177 H -0.39 0.44 0.20 -0.55 8.53 8.23 3it5A1 ASN 177 HA -0.13 0.19 0.92 -0.75 4.76 4.99 3it5A1 ASN 177 HB2 -0.55 0.04 0.03 -0.04 2.88 2.37 3it5A1 ASN 177 HB3 -0.26 0.07 0.22 -0.04 2.79 2.77 3it5A1 ASN 177 HD21 -0.40 0.00 -0.03 -0.04 7.03 6.57 3it5A1 ASN 177 HD22 -0.60 0.27 -0.27 -0.04 7.74 7.11 3it5A1 PRO 178 HA -0.01 0.08 0.60 -0.51 4.44 4.60 3it5A1 PRO 178 HB2 0.02 0.04 -0.01 -0.04 2.28 2.29 3it5A1 PRO 178 HB3 0.22 -0.00 0.03 -0.04 2.02 2.23 3it5A1 PRO 178 HG2 -0.10 0.08 0.05 -0.04 2.03 2.03 3it5A1 PRO 178 HG3 -0.05 0.00 0.05 -0.04 2.03 1.99 3it5A1 PRO 178 HD2 -0.08 0.09 0.31 -0.04 3.68 3.96 3it5A1 PRO 178 HD3 0.06 0.40 0.11 -0.04 3.65 4.18 3it5A1 GLY 179 H -0.13 0.10 -0.08 -0.55 8.43 7.77 3it5A1 GLY 179 HA2 -0.10 0.00 0.22 -0.51 4.01 3.62 3it5A1 GLY 179 HA3 -0.06 0.21 0.84 -0.51 4.01 4.49 3it5A1 LEU 180 H -0.04 0.10 0.07 -0.55 8.37 7.96 3it5A1 LEU 180 HA -0.05 0.09 0.47 -0.75 4.35 4.10 3it5A1 LEU 180 HB2 -0.03 -0.07 0.04 -0.04 1.64 1.54 3it5A1 LEU 180 HB3 -0.04 0.27 -0.06 -0.04 1.64 1.77 3it5A1 LEU 180 HG -0.02 -0.13 -0.05 -0.04 1.64 1.40 3it5A1 LEU 180 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 3it5A1 LEU 180 HD23 -0.01 0.04 -0.40 -0.04 0.89 0.47 3it5A1 ALA 181 H -0.06 0.20 0.15 -0.55 8.40 8.15 3it5A1 ALA 181 HA -0.06 0.03 0.55 -0.75 4.34 4.11 3it5A1 ALA 181 HB3 -0.07 0.03 -0.11 -0.04 1.41 1.21 3it5A1 LEU 182 H -0.04 0.07 -0.00 -0.55 8.37 7.85 3it5A1 LEU 182 HA -0.03 0.24 0.62 -0.75 4.35 4.42 3it5A1 LEU 182 HB2 -0.03 -0.00 0.06 -0.04 1.64 1.63 3it5A1 LEU 182 HB3 -0.02 0.01 0.05 -0.04 1.64 1.63 3it5A1 LEU 182 HG -0.03 0.01 -0.08 -0.04 1.64 1.50 3it5A1 LEU 182 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 3it5A1 LEU 182 HD23 -0.02 0.03 -0.13 -0.04 0.89 0.73