============================================================================= 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 23.347 2.242 49.931 -99.200 -91.000 TRP6 11 1.020 22.362 1.243 51.835 -99.200 -91.000 TYR 15 0.840 25.262 4.707 42.531 -99.200 -91.000 TRP 17 1.040 24.922 -1.090 48.616 -99.200 -91.000 TRP6 17 1.020 26.616 -0.892 50.250 -99.200 -91.000 HIS 23 0.900 22.658 -7.633 62.884 -99.200 -91.000 TYR 30 0.840 17.329 -5.313 74.199 -99.200 -91.000 TYR 32 0.840 16.887 -6.731 68.993 -99.200 -91.000 PHE 35 1.000 20.951 -0.868 58.522 -99.200 -91.000 TYR 39 0.840 24.015 -4.434 43.356 -99.200 -91.000 TRP 41 1.040 22.554 -9.107 51.487 -99.200 -91.000 TRP6 41 1.020 23.538 -9.386 53.618 -99.200 -91.000 TRP 44 1.040 32.902 -15.623 52.103 -99.200 -91.000 TRP6 44 1.020 33.039 -13.513 53.164 -99.200 -91.000 TYR 49 0.840 28.878 -3.527 44.013 -99.200 -91.000 HIS 55 0.900 27.503 10.212 62.000 -99.200 -91.000 HIS 71 0.900 27.291 15.608 64.365 -99.200 -91.000 TRP 75 1.040 22.854 11.123 68.445 -99.200 -91.000 TRP6 75 1.020 21.856 9.081 69.104 -99.200 -91.000 TYR 79 0.840 30.350 3.618 59.002 -99.200 -91.000 TYR 80 0.840 34.095 -6.363 62.311 -99.200 -91.000 HIS 81 0.900 31.736 -8.174 59.005 -99.200 -91.000 TYR 102 0.840 29.720 -4.844 50.530 -99.200 -91.000 HIS 120 0.900 27.644 -9.488 56.218 -99.200 -91.000 HIS 122 0.900 27.706 -5.638 62.748 -99.200 -91.000 PHE 123 1.000 25.176 2.355 59.572 -99.200 -91.000 TYR 127 0.840 24.324 10.457 72.997 -99.200 -91.000 PHE 131 1.000 28.592 -1.078 69.571 -99.200 -91.000 PHE 139 1.000 19.904 4.791 59.877 -99.200 -91.000 TYR 142 0.840 14.345 4.898 52.939 -99.200 -91.000 TYR 151 0.840 21.812 -11.470 62.380 -99.200 -91.000 TYR 158 0.840 14.772 -4.701 59.766 -99.200 -91.000 TYR 159 0.840 7.867 -0.801 60.047 -99.200 -91.000 PHE 160 1.000 15.864 0.184 57.032 -99.200 -91.000 TYR 161 0.840 5.894 5.180 57.029 -99.200 -91.000 HIS 169 0.900 10.794 1.797 51.030 -99.200 -91.000 PHE 172 1.000 17.660 -10.690 53.736 -99.200 -91.000 TYR 176 0.840 17.452 6.619 45.167 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3it5B1 ALA 1 HA -1.56 -0.08 0.06 -0.75 4.34 2.01 3it5B1 ALA 1 HB3 -0.63 -0.02 0.04 -0.04 1.41 0.75 3it5B1 PRO 2 HA -0.27 0.03 0.28 -0.51 4.44 3.97 3it5B1 PRO 2 HB2 -0.07 0.00 0.12 -0.04 2.28 2.29 3it5B1 PRO 2 HB3 -0.07 -0.05 0.09 -0.04 2.02 1.94 3it5B1 PRO 2 HG2 0.25 -0.03 0.02 -0.04 2.03 2.23 3it5B1 PRO 2 HG3 -0.02 0.02 0.06 -0.04 2.03 2.04 3it5B1 PRO 2 HD2 -0.31 0.04 0.05 -0.04 3.68 3.42 3it5B1 PRO 2 HD3 -0.19 0.20 0.08 -0.04 3.65 3.70 3it5B1 PRO 3 HA -0.14 -0.08 0.22 -0.51 4.44 3.93 3it5B1 PRO 3 HB2 -0.24 -0.02 0.24 -0.04 2.28 2.22 3it5B1 PRO 3 HB3 -0.11 -0.01 0.12 -0.04 2.02 1.98 3it5B1 PRO 3 HG2 -0.08 -0.01 0.11 -0.04 2.03 2.02 3it5B1 PRO 3 HG3 -0.03 0.01 0.13 -0.04 2.03 2.11 3it5B1 PRO 3 HD2 -0.86 0.24 0.10 -0.04 3.68 3.12 3it5B1 PRO 3 HD3 -0.11 0.04 0.18 -0.04 3.65 3.71 3it5B1 SER 4 H -0.13 0.04 0.12 -0.55 8.46 7.95 3it5B1 SER 4 HA -0.18 0.21 0.42 -0.75 4.49 4.19 3it5B1 SER 4 HB2 -0.08 0.04 0.13 -0.04 3.95 4.00 3it5B1 SER 4 HB3 -0.09 0.04 0.14 -0.04 3.93 3.97 3it5B1 ASN 5 H -0.12 -0.04 -0.50 -0.55 8.53 7.32 3it5B1 ASN 5 HA -0.09 0.24 0.83 -0.75 4.76 4.99 3it5B1 ASN 5 HB2 -0.05 0.09 0.10 -0.04 2.88 2.99 3it5B1 ASN 5 HB3 -0.06 -0.04 -0.05 -0.04 2.79 2.60 3it5B1 ASN 5 HD21 -0.03 -0.04 -0.03 -0.04 7.03 6.89 3it5B1 ASN 5 HD22 -0.03 0.02 -0.02 -0.04 7.74 7.66 3it5B1 LEU 6 H -0.18 0.58 -0.02 -0.55 8.37 8.20 3it5B1 LEU 6 HA -0.13 0.02 0.67 -0.75 4.35 4.16 3it5B1 LEU 6 HB2 -0.26 -0.13 0.14 -0.04 1.64 1.35 3it5B1 LEU 6 HB3 -0.32 0.32 0.22 -0.04 1.64 1.82 3it5B1 LEU 6 HG -0.25 0.01 -0.27 -0.04 1.64 1.10 3it5B1 LEU 6 HD13 -0.56 -0.03 0.08 -0.04 0.93 0.38 3it5B1 LEU 6 HD23 -0.46 0.01 -0.01 -0.04 0.89 0.39 3it5B1 MET 7 H -0.17 0.25 0.06 -0.55 8.47 8.07 3it5B1 MET 7 HA 0.06 0.34 1.05 -0.75 4.52 5.22 3it5B1 MET 7 HB2 -0.23 0.18 0.08 -0.04 2.15 2.14 3it5B1 MET 7 HB3 0.21 0.06 -0.03 -0.04 2.03 2.23 3it5B1 MET 7 HG2 0.14 -0.06 -0.34 -0.04 2.63 2.33 3it5B1 MET 7 HG3 -0.22 -0.08 -0.20 -0.04 2.56 2.02 3it5B1 MET 7 HE3 -0.58 0.06 -0.04 -0.04 2.10 1.50 3it5B1 GLN 8 H 0.06 0.71 0.36 -0.55 8.47 9.05 3it5B1 GLN 8 HA -0.00 -0.01 0.79 -0.75 4.36 4.38 3it5B1 GLN 8 HB2 -0.17 -0.07 0.04 -0.04 2.15 1.91 3it5B1 GLN 8 HB3 -0.08 -0.07 -0.35 -0.04 2.02 1.49 3it5B1 GLN 8 HG2 -0.04 -0.01 -0.02 -0.04 2.40 2.29 3it5B1 GLN 8 HG3 -0.09 0.08 -0.13 -0.04 2.39 2.22 3it5B1 GLN 8 HE21 -0.20 -0.13 -0.03 -0.04 6.97 6.57 3it5B1 GLN 8 HE22 -0.24 0.40 -0.07 -0.04 7.69 7.74 3it5B1 LEU 9 H -0.26 0.07 0.05 -0.55 8.37 7.68 3it5B1 LEU 9 HA -0.41 0.14 0.43 -0.75 4.35 3.75 3it5B1 LEU 9 HB2 -1.17 -0.04 0.03 -0.04 1.64 0.42 3it5B1 LEU 9 HB3 -2.11 0.02 -0.07 -0.04 1.64 -0.57 3it5B1 LEU 9 HG -0.17 -0.05 -0.06 -0.04 1.64 1.31 3it5B1 LEU 9 HD13 -0.32 0.00 -0.11 -0.04 0.93 0.46 3it5B1 LEU 9 HD23 -0.40 0.01 -0.09 -0.04 0.89 0.37 3it5B1 PRO 10 HA -0.21 0.22 0.21 -0.51 4.44 4.15 3it5B1 PRO 10 HB2 -0.05 -0.04 0.18 -0.04 2.28 2.33 3it5B1 PRO 10 HB3 -0.55 -0.00 0.05 -0.04 2.02 1.48 3it5B1 PRO 10 HG2 -0.17 -0.01 -0.07 -0.04 2.03 1.75 3it5B1 PRO 10 HG3 -2.13 0.04 -0.00 -0.04 2.03 -0.10 3it5B1 PRO 10 HD2 -0.55 0.07 0.04 -0.04 3.68 3.20 3it5B1 PRO 10 HD3 -0.87 0.18 0.13 -0.04 3.65 3.04 3it5B1 TRP 11 H -0.89 0.39 -0.63 -0.55 7.97 6.29 3it5B1 TRP 11 HA -0.47 0.07 0.23 -0.75 4.62 3.69 3it5B1 TRP 11 HB2 -1.28 -0.08 0.08 -0.04 3.23 1.91 3it5B1 TRP 11 HB3 -2.40 0.07 0.02 -0.04 3.23 0.88 3it5B1 TRP 11 HD1 -0.53 0.04 -0.37 -0.04 7.22 6.32 3it5B1 TRP 11 HE1 -0.24 0.29 0.03 -0.04 10.20 10.24 3it5B1 TRP 11 HE3 -0.50 0.06 -0.54 -0.04 7.59 6.58 3it5B1 TRP 11 HZ2 -0.14 0.32 0.04 -0.04 7.44 7.62 3it5B1 TRP 11 HZ3 0.09 0.03 -0.20 -0.04 7.13 7.01 3it5B1 TRP 11 HH2 -0.11 0.05 -0.15 -0.04 7.19 6.93 3it5B1 ARG 12 H -0.06 0.13 0.02 -0.55 8.46 8.00 3it5B1 ARG 12 HA -0.09 0.02 0.26 -0.75 4.34 3.78 3it5B1 ARG 12 HB2 -0.12 -0.07 0.06 -0.04 1.90 1.74 3it5B1 ARG 12 HB3 0.09 0.15 -0.10 -0.04 1.80 1.90 3it5B1 ARG 12 HG2 -0.04 0.07 0.01 -0.04 1.67 1.66 3it5B1 ARG 12 HG3 -0.06 -0.03 -0.04 -0.04 1.67 1.50 3it5B1 ARG 12 HD2 -0.15 -0.07 0.01 -0.04 3.22 2.98 3it5B1 ARG 12 HD3 -0.47 0.01 -0.02 -0.04 3.22 2.70 3it5B1 GLN 13 H -0.09 0.09 0.17 -0.55 8.47 8.09 3it5B1 GLN 13 HA -0.24 0.16 0.63 -0.75 4.36 4.16 3it5B1 GLN 13 HB2 -0.13 -0.05 0.05 -0.04 2.15 1.98 3it5B1 GLN 13 HB3 -0.05 -0.04 0.14 -0.04 2.02 2.02 3it5B1 GLN 13 HG2 -0.05 0.01 -0.34 -0.04 2.40 1.98 3it5B1 GLN 13 HG3 -0.10 0.02 -0.33 -0.04 2.39 1.94 3it5B1 GLN 13 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.86 3it5B1 GLN 13 HE22 -0.02 0.06 -0.05 -0.04 7.69 7.64 3it5B1 GLY 14 H -0.43 0.64 0.36 -0.55 8.43 8.45 3it5B1 GLY 14 HA2 -0.07 -0.03 0.34 -0.51 4.01 3.74 3it5B1 GLY 14 HA3 -0.12 0.13 0.77 -0.51 4.01 4.28 3it5B1 TYR 15 H 0.04 0.48 -0.01 -0.55 8.29 8.25 3it5B1 TYR 15 HA 0.12 0.17 0.87 -0.75 4.56 4.97 3it5B1 TYR 15 HB2 0.10 0.10 -0.04 -0.04 3.06 3.18 3it5B1 TYR 15 HB3 0.09 -0.06 0.02 -0.04 2.98 2.99 3it5B1 TYR 15 HD2 0.01 0.04 -0.24 -0.04 7.15 6.92 3it5B1 TYR 15 HE2 0.02 0.01 -0.06 -0.04 6.85 6.78 3it5B1 SER 16 H 0.32 0.20 0.11 -0.55 8.46 8.55 3it5B1 SER 16 HA 0.50 0.41 0.91 -0.75 4.49 5.55 3it5B1 SER 16 HB2 0.26 -0.02 -0.03 -0.04 3.95 4.12 3it5B1 SER 16 HB3 0.24 -0.03 -0.34 -0.04 3.93 3.76 3it5B1 TRP 17 H -0.23 0.32 0.14 -0.55 7.97 7.65 3it5B1 TRP 17 HA -0.32 0.24 0.81 -0.75 4.62 4.59 3it5B1 TRP 17 HB2 -2.41 0.02 -0.18 -0.04 3.23 0.62 3it5B1 TRP 17 HB3 -0.75 0.02 -0.29 -0.04 3.23 2.16 3it5B1 TRP 17 HD1 -0.29 0.36 -0.35 -0.04 7.22 6.90 3it5B1 TRP 17 HE1 -0.20 -0.03 -0.11 -0.04 10.20 9.81 3it5B1 TRP 17 HE3 -0.53 -0.01 -0.37 -0.04 7.59 6.64 3it5B1 TRP 17 HZ2 0.16 -0.14 -0.39 -0.04 7.44 7.02 3it5B1 TRP 17 HZ3 0.16 0.04 -0.10 -0.04 7.13 7.18 3it5B1 TRP 17 HH2 0.32 0.00 -0.43 -0.04 7.19 7.04 3it5B1 GLN 18 H -0.04 0.80 0.23 -0.55 8.47 8.91 3it5B1 GLN 18 HA 0.12 0.38 0.73 -0.75 4.36 4.84 3it5B1 GLN 18 HB2 0.45 -0.03 -0.02 -0.04 2.15 2.50 3it5B1 GLN 18 HB3 0.34 -0.08 -0.19 -0.04 2.02 2.05 3it5B1 GLN 18 HG2 0.11 -0.07 -0.76 -0.04 2.40 1.64 3it5B1 GLN 18 HG3 0.03 0.00 -0.33 -0.04 2.39 2.06 3it5B1 GLN 18 HE21 -0.04 -0.04 -0.01 -0.04 6.97 6.84 3it5B1 GLN 18 HE22 -0.06 -0.04 -0.06 -0.04 7.69 7.49 3it5B1 PRO 19 HA 0.42 0.33 0.92 -0.51 4.44 5.61 3it5B1 PRO 19 HB2 0.30 0.11 -0.03 -0.04 2.28 2.62 3it5B1 PRO 19 HB3 0.14 -0.00 0.00 -0.04 2.02 2.12 3it5B1 PRO 19 HG2 0.15 0.01 -0.03 -0.04 2.03 2.13 3it5B1 PRO 19 HG3 -0.19 0.04 -0.01 -0.04 2.03 1.84 3it5B1 PRO 19 HD2 0.08 -0.03 0.30 -0.04 3.68 3.99 3it5B1 PRO 19 HD3 0.07 0.31 0.29 -0.04 3.65 4.28 3it5B1 ASN 20 H 0.38 0.49 0.29 -0.55 8.53 9.15 3it5B1 ASN 20 HA -0.74 0.13 0.90 -0.75 4.76 4.30 3it5B1 ASN 20 HB2 -0.22 -0.04 0.17 -0.04 2.88 2.75 3it5B1 ASN 20 HB3 -0.20 0.02 0.01 -0.04 2.79 2.58 3it5B1 ASN 20 HD21 0.43 -0.01 -0.02 -0.04 7.03 7.39 3it5B1 ASN 20 HD22 0.06 0.00 -0.00 -0.04 7.74 7.76 3it5B1 GLY 21 H -0.21 0.12 0.09 -0.55 8.43 7.89 3it5B1 GLY 21 HA2 -1.66 0.06 0.34 -0.51 4.01 2.24 3it5B1 GLY 21 HA3 -0.45 0.14 -0.08 -0.51 4.01 3.10 3it5B1 ALA 22 H -0.97 0.09 0.20 -0.55 8.40 7.17 3it5B1 ALA 22 HA -0.08 0.33 0.64 -0.75 4.34 4.48 3it5B1 ALA 22 HB3 0.02 -0.03 0.09 -0.04 1.41 1.45 3it5B1 HIS 23 H -0.41 0.85 0.40 -0.55 8.41 8.70 3it5B1 HIS 23 HA -0.36 0.04 0.62 -0.75 4.63 4.18 3it5B1 HIS 23 HB2 -0.45 -0.08 0.10 -0.04 3.26 2.78 3it5B1 HIS 23 HB3 -0.88 -0.10 -0.05 -0.04 3.20 2.13 3it5B1 HIS 23 HD2 0.05 0.25 -0.20 -0.04 6.97 7.03 3it5B1 HIS 23 HE1 0.16 -0.19 -0.13 -0.04 7.75 7.54 3it5B1 SER 24 H 0.11 0.11 -0.03 -0.55 8.46 8.09 3it5B1 SER 24 HA 0.01 0.29 0.66 -0.75 4.49 4.69 3it5B1 SER 24 HB2 0.01 0.16 -0.08 -0.04 3.95 4.00 3it5B1 SER 24 HB3 0.13 0.19 -0.37 -0.04 3.93 3.84 3it5B1 ASN 25 H -0.20 0.22 0.11 -0.55 8.53 8.11 3it5B1 ASN 25 HA 0.14 0.13 0.35 -0.75 4.76 4.62 3it5B1 ASN 25 HB2 -1.14 0.03 0.09 -0.04 2.88 1.83 3it5B1 ASN 25 HB3 -0.57 -0.04 0.07 -0.04 2.79 2.20 3it5B1 ASN 25 HD21 -0.17 0.02 -0.09 -0.04 7.03 6.75 3it5B1 ASN 25 HD22 -0.50 -0.01 -0.07 -0.04 7.74 7.12 3it5B1 THR 26 H -0.08 -0.00 -0.14 -0.55 8.28 7.52 3it5B1 THR 26 HA -0.03 0.20 0.51 -0.75 4.39 4.31 3it5B1 THR 26 HB 0.02 0.10 0.04 -0.04 4.32 4.44 3it5B1 THR 26 HG23 -0.05 0.03 0.02 -0.04 1.22 1.17 3it5B1 GLY 27 H 0.09 -0.13 -0.52 -0.55 8.43 7.32 3it5B1 GLY 27 HA2 0.08 0.02 0.20 -0.51 4.01 3.80 3it5B1 GLY 27 HA3 0.17 0.24 0.61 -0.51 4.01 4.52 3it5B1 SER 28 H 0.08 -0.14 -0.15 -0.55 8.46 7.70 3it5B1 SER 28 HA 0.10 0.29 0.80 -0.75 4.49 4.93 3it5B1 SER 28 HB2 0.06 0.04 -0.02 -0.04 3.95 3.99 3it5B1 SER 28 HB3 0.07 0.09 -0.16 -0.04 3.93 3.89 3it5B1 GLY 29 H 0.10 -0.16 -0.03 -0.55 8.43 7.79 3it5B1 GLY 29 HA2 0.14 0.29 0.88 -0.51 4.01 4.81 3it5B1 GLY 29 HA3 0.11 -0.00 0.35 -0.51 4.01 3.95 3it5B1 TYR 30 H 0.15 0.31 0.21 -0.55 8.29 8.41 3it5B1 TYR 30 HA -0.05 0.06 0.69 -0.75 4.56 4.51 3it5B1 TYR 30 HB2 -0.02 -0.01 -0.19 -0.04 3.06 2.79 3it5B1 TYR 30 HB3 -0.03 0.05 -0.03 -0.04 2.98 2.93 3it5B1 TYR 30 HD2 -0.16 0.06 -0.06 -0.04 7.15 6.95 3it5B1 TYR 30 HE2 -0.28 0.05 -0.01 -0.04 6.85 6.57 3it5B1 PRO 31 HA -1.34 0.09 0.32 -0.51 4.44 2.99 3it5B1 PRO 31 HB2 -0.34 -0.00 -0.14 -0.04 2.28 1.76 3it5B1 PRO 31 HB3 -0.53 0.07 0.06 -0.04 2.02 1.57 3it5B1 PRO 31 HG2 -0.03 0.04 -0.31 -0.04 2.03 1.68 3it5B1 PRO 31 HG3 -0.04 0.12 0.05 -0.04 2.03 2.12 3it5B1 PRO 31 HD2 0.01 0.03 0.39 -0.04 3.68 4.07 3it5B1 PRO 31 HD3 0.03 0.15 0.06 -0.04 3.65 3.85 3it5B1 TYR 32 H -0.62 0.18 -0.01 -0.55 8.29 7.29 3it5B1 TYR 32 HA -0.13 0.02 0.05 -0.75 4.56 3.75 3it5B1 TYR 32 HB2 -0.09 -0.03 0.13 -0.04 3.06 3.03 3it5B1 TYR 32 HB3 -0.08 0.02 -0.21 -0.04 2.98 2.67 3it5B1 TYR 32 HD2 -0.05 -0.04 -0.26 -0.04 7.15 6.76 3it5B1 TYR 32 HE2 0.10 0.20 -0.23 -0.04 6.85 6.88 3it5B1 SER 33 H -0.01 0.26 0.20 -0.55 8.46 8.37 3it5B1 SER 33 HA 0.05 0.26 0.58 -0.75 4.49 4.63 3it5B1 SER 33 HB2 0.19 0.11 0.20 -0.04 3.95 4.41 3it5B1 SER 33 HB3 0.10 -0.04 -0.19 -0.04 3.93 3.77 3it5B1 SER 34 H -0.16 0.48 0.16 -0.55 8.46 8.39 3it5B1 SER 34 HA -0.27 0.44 1.12 -0.75 4.49 5.03 3it5B1 SER 34 HB2 -0.64 0.03 -0.24 -0.04 3.95 3.06 3it5B1 SER 34 HB3 -0.78 -0.00 -0.21 -0.04 3.93 2.90 3it5B1 PHE 35 H -0.35 0.58 0.35 -0.55 8.34 8.37 3it5B1 PHE 35 HA -0.10 0.13 0.33 -0.75 4.62 4.22 3it5B1 PHE 35 HB2 0.21 0.17 0.03 -0.04 3.15 3.51 3it5B1 PHE 35 HB3 0.09 -0.04 -0.06 -0.04 3.06 3.02 3it5B1 PHE 35 HD2 0.24 0.07 -0.25 -0.04 7.28 7.30 3it5B1 PHE 35 HE2 0.03 -0.00 -0.16 -0.04 7.38 7.20 3it5B1 PHE 35 HZ -0.28 -0.03 -0.11 -0.04 7.32 6.87 3it5B1 ASP 36 H 0.55 0.14 0.11 -0.55 8.40 8.65 3it5B1 ASP 36 HA 0.30 0.49 1.13 -0.75 4.63 5.79 3it5B1 ASP 36 HB2 0.66 -0.07 0.04 -0.04 2.71 3.29 3it5B1 ASP 36 HB3 0.28 0.02 -0.03 -0.04 2.70 2.93 3it5B1 ALA 37 H 0.10 0.48 0.34 -0.55 8.40 8.77 3it5B1 ALA 37 HA 0.25 0.37 0.75 -0.75 4.34 4.96 3it5B1 ALA 37 HB3 0.37 0.00 -0.17 -0.04 1.41 1.58 3it5B1 SER 38 H -0.44 0.65 0.27 -0.55 8.46 8.40 3it5B1 SER 38 HA -1.49 0.10 0.75 -0.75 4.49 3.10 3it5B1 SER 38 HB2 -1.96 0.09 -0.00 -0.04 3.95 2.04 3it5B1 SER 38 HB3 -2.30 0.04 0.04 -0.04 3.93 1.67 3it5B1 TYR 39 H -0.93 0.16 0.15 -0.55 8.29 7.12 3it5B1 TYR 39 HA -0.55 0.12 0.64 -0.75 4.56 4.02 3it5B1 TYR 39 HB2 -0.87 0.00 0.10 -0.04 3.06 2.25 3it5B1 TYR 39 HB3 -0.60 -0.05 0.14 -0.04 2.98 2.44 3it5B1 TYR 39 HD2 -0.13 0.12 0.04 -0.04 7.15 7.14 3it5B1 TYR 39 HE2 -0.02 -0.00 -0.02 -0.04 6.85 6.76 3it5B1 ASP 40 H -0.30 -0.06 -0.03 -0.55 8.40 7.46 3it5B1 ASP 40 HA -0.29 0.27 0.80 -0.75 4.63 4.65 3it5B1 ASP 40 HB2 -0.13 0.04 0.01 -0.04 2.71 2.59 3it5B1 ASP 40 HB3 -0.63 0.04 -0.17 -0.04 2.70 1.90 3it5B1 TRP 41 H -0.40 -0.15 -0.05 -0.55 7.97 6.81 3it5B1 TRP 41 HA -0.16 0.11 0.29 -0.75 4.62 4.12 3it5B1 TRP 41 HB2 -0.12 0.14 -0.02 -0.04 3.23 3.19 3it5B1 TRP 41 HB3 -0.13 0.00 0.08 -0.04 3.23 3.14 3it5B1 TRP 41 HD1 -0.03 0.04 -0.30 -0.04 7.22 6.88 3it5B1 TRP 41 HE1 0.06 0.31 -0.12 -0.04 10.20 10.41 3it5B1 TRP 41 HE3 -0.10 0.05 -0.20 -0.04 7.59 7.30 3it5B1 TRP 41 HZ2 0.05 0.08 -0.33 -0.04 7.44 7.19 3it5B1 TRP 41 HZ3 -0.40 -0.05 -0.17 -0.04 7.13 6.48 3it5B1 TRP 41 HH2 -0.25 -0.06 -0.14 -0.04 7.19 6.70 3it5B1 PRO 42 HA -0.03 0.14 0.40 -0.51 4.44 4.45 3it5B1 PRO 42 HB2 -0.04 0.06 0.11 -0.04 2.28 2.38 3it5B1 PRO 42 HB3 0.01 -0.02 0.02 -0.04 2.02 1.98 3it5B1 PRO 42 HG2 -0.11 0.07 -0.10 -0.04 2.03 1.85 3it5B1 PRO 42 HG3 0.00 0.10 0.01 -0.04 2.03 2.09 3it5B1 PRO 42 HD2 -0.20 0.30 0.13 -0.04 3.68 3.87 3it5B1 PRO 42 HD3 -0.13 -0.18 0.14 -0.04 3.65 3.44 3it5B1 ARG 43 H -0.05 0.06 0.15 -0.55 8.46 8.06 3it5B1 ARG 43 HA -0.23 0.16 0.77 -0.75 4.34 4.29 3it5B1 ARG 43 HB2 -0.01 0.01 0.08 -0.04 1.90 1.94 3it5B1 ARG 43 HB3 -0.00 -0.02 0.16 -0.04 1.80 1.90 3it5B1 ARG 43 HG2 -0.05 0.07 0.04 -0.04 1.67 1.68 3it5B1 ARG 43 HG3 -0.03 -0.02 0.07 -0.04 1.67 1.64 3it5B1 ARG 43 HD2 -0.01 0.00 0.03 -0.04 3.22 3.20 3it5B1 ARG 43 HD3 0.01 -0.01 0.04 -0.04 3.22 3.22 3it5B1 TRP 44 H -0.11 0.09 0.16 -0.55 7.97 7.57 3it5B1 TRP 44 HA -0.02 0.13 0.46 -0.75 4.62 4.44 3it5B1 TRP 44 HB2 -0.01 0.00 0.13 -0.04 3.23 3.31 3it5B1 TRP 44 HB3 -0.02 -0.05 0.13 -0.04 3.23 3.25 3it5B1 TRP 44 HD1 -0.01 0.03 0.04 -0.04 7.22 7.24 3it5B1 TRP 44 HE1 -0.00 0.11 -0.17 -0.04 10.20 10.09 3it5B1 TRP 44 HE3 -0.04 0.23 -0.46 -0.04 7.59 7.28 3it5B1 TRP 44 HZ2 -0.06 0.02 -0.33 -0.04 7.44 7.03 3it5B1 TRP 44 HZ3 -0.10 0.21 -0.51 -0.04 7.13 6.69 3it5B1 TRP 44 HH2 -0.23 0.06 -0.28 -0.04 7.19 6.70 3it5B1 GLY 45 H 0.27 0.93 0.41 -0.55 8.43 9.50 3it5B1 GLY 45 HA2 0.08 -0.08 0.36 -0.51 4.01 3.87 3it5B1 GLY 45 HA3 0.09 0.07 0.60 -0.51 4.01 4.26 3it5B1 SER 46 H 0.04 0.29 -0.29 -0.55 8.46 7.95 3it5B1 SER 46 HA -0.01 0.05 0.44 -0.75 4.49 4.22 3it5B1 SER 46 HB2 -0.02 0.07 -0.00 -0.04 3.95 3.95 3it5B1 SER 46 HB3 0.00 -0.11 0.16 -0.04 3.93 3.93 3it5B1 ALA 47 H -0.04 0.07 0.15 -0.55 8.40 8.03 3it5B1 ALA 47 HA -0.19 0.05 0.52 -0.75 4.34 3.96 3it5B1 ALA 47 HB3 -0.18 0.01 0.10 -0.04 1.41 1.30 3it5B1 THR 48 H -0.41 0.15 0.22 -0.55 8.28 7.69 3it5B1 THR 48 HA -0.54 0.16 0.90 -0.75 4.39 4.15 3it5B1 THR 48 HB -1.03 -0.03 0.11 -0.04 4.32 3.32 3it5B1 THR 48 HG23 -0.13 0.05 -0.32 -0.04 1.22 0.78 3it5B1 TYR 49 H -1.18 0.16 0.19 -0.55 8.29 6.90 3it5B1 TYR 49 HA -0.14 0.24 0.87 -0.75 4.56 4.77 3it5B1 TYR 49 HB2 -0.18 -0.03 -0.00 -0.04 3.06 2.81 3it5B1 TYR 49 HB3 0.23 -0.01 0.06 -0.04 2.98 3.21 3it5B1 TYR 49 HD2 -0.17 -0.04 -0.03 -0.04 7.15 6.86 3it5B1 TYR 49 HE2 -0.07 0.04 -0.08 -0.04 6.85 6.70 3it5B1 SER 50 H 0.31 0.11 0.14 -0.55 8.46 8.47 3it5B1 SER 50 HA 0.12 0.24 0.44 -0.75 4.49 4.53 3it5B1 SER 50 HB2 0.07 -0.07 0.13 -0.04 3.95 4.04 3it5B1 SER 50 HB3 0.04 0.06 -0.03 -0.04 3.93 3.96 3it5B1 VAL 51 H 0.21 0.55 0.33 -0.55 8.24 8.78 3it5B1 VAL 51 HA 0.27 0.29 0.81 -0.75 4.13 4.75 3it5B1 VAL 51 HB 0.17 -0.09 -0.13 -0.04 2.12 2.03 3it5B1 VAL 51 HG13 0.21 0.03 -0.19 -0.04 0.97 0.98 3it5B1 VAL 51 HG23 0.53 0.01 -0.15 -0.04 0.95 1.30 3it5B1 VAL 52 H -0.00 0.42 -0.22 -0.55 8.24 7.88 3it5B1 VAL 52 HA -0.07 0.11 0.72 -0.75 4.13 4.14 3it5B1 VAL 52 HB -0.07 -0.04 -0.64 -0.04 2.12 1.34 3it5B1 VAL 52 HG13 -0.05 -0.02 -0.47 -0.04 0.97 0.40 3it5B1 VAL 52 HG23 -0.13 0.01 -0.50 -0.04 0.95 0.29 3it5B1 ALA 53 H -0.09 0.58 0.01 -0.55 8.40 8.35 3it5B1 ALA 53 HA -0.11 0.02 0.35 -0.75 4.34 3.84 3it5B1 ALA 53 HB3 -0.09 0.07 -0.09 -0.04 1.41 1.26 3it5B1 ALA 54 H 0.29 0.12 0.10 -0.55 8.40 8.36 3it5B1 ALA 54 HA 0.06 0.19 0.37 -0.75 4.34 4.21 3it5B1 ALA 54 HB3 0.44 0.02 0.05 -0.04 1.41 1.87 3it5B1 HIS 55 H -0.17 0.16 -0.17 -0.55 8.41 7.69 3it5B1 HIS 55 HA 0.04 0.14 0.67 -0.75 4.63 4.73 3it5B1 HIS 55 HB2 -0.01 0.00 0.07 -0.04 3.26 3.29 3it5B1 HIS 55 HB3 0.02 0.12 -0.29 -0.04 3.20 3.00 3it5B1 HIS 55 HD2 0.20 0.02 -0.23 -0.04 6.97 6.91 3it5B1 HIS 55 HE1 0.21 -0.06 -0.29 -0.04 7.75 7.57 3it5B1 ALA 56 H 0.20 0.18 0.18 -0.55 8.40 8.42 3it5B1 ALA 56 HA 0.11 0.19 0.66 -0.75 4.34 4.55 3it5B1 ALA 56 HB3 0.22 -0.01 0.19 -0.04 1.41 1.77 3it5B1 GLY 57 H 0.09 0.57 0.38 -0.55 8.43 8.92 3it5B1 GLY 57 HA2 0.07 -0.01 0.32 -0.51 4.01 3.88 3it5B1 GLY 57 HA3 0.20 0.10 0.34 -0.51 4.01 4.14 3it5B1 THR 58 H 0.07 0.53 0.27 -0.55 8.28 8.60 3it5B1 THR 58 HA 0.02 0.29 0.79 -0.75 4.39 4.74 3it5B1 THR 58 HB 0.03 -0.03 0.06 -0.04 4.32 4.34 3it5B1 THR 58 HG23 0.01 0.04 -0.15 -0.04 1.22 1.09 3it5B1 VAL 59 H 0.02 0.57 0.25 -0.55 8.24 8.52 3it5B1 VAL 59 HA 0.03 0.30 0.77 -0.75 4.13 4.48 3it5B1 VAL 59 HB 0.01 0.04 0.24 -0.04 2.12 2.36 3it5B1 VAL 59 HG13 0.01 -0.08 -0.35 -0.04 0.97 0.51 3it5B1 VAL 59 HG23 -0.01 0.03 -0.04 -0.04 0.95 0.89 3it5B1 ARG 60 H 0.05 0.63 0.33 -0.55 8.46 8.92 3it5B1 ARG 60 HA 0.03 0.05 0.52 -0.75 4.34 4.19 3it5B1 ARG 60 HB2 0.03 0.06 0.05 -0.04 1.90 2.01 3it5B1 ARG 60 HB3 0.05 -0.03 0.14 -0.04 1.80 1.92 3it5B1 ARG 60 HG2 0.04 -0.00 -0.12 -0.04 1.67 1.54 3it5B1 ARG 60 HG3 0.04 -0.01 -0.51 -0.04 1.67 1.15 3it5B1 ARG 60 HD2 0.02 -0.03 0.03 -0.04 3.22 3.21 3it5B1 ARG 60 HD3 0.02 0.01 -0.04 -0.04 3.22 3.17 3it5B1 VAL 61 H 0.03 0.14 -0.06 -0.55 8.24 7.80 3it5B1 VAL 61 HA 0.05 0.15 0.92 -0.75 4.13 4.50 3it5B1 VAL 61 HB 0.03 -0.04 0.15 -0.04 2.12 2.22 3it5B1 VAL 61 HG13 0.04 0.02 -0.05 -0.04 0.97 0.94 3it5B1 VAL 61 HG23 0.02 0.02 -0.23 -0.04 0.95 0.72 3it5B1 LEU 62 H 0.08 0.33 0.14 -0.55 8.37 8.38 3it5B1 LEU 62 HA 0.05 0.05 0.37 -0.75 4.35 4.07 3it5B1 LEU 62 HB2 0.10 -0.00 -0.08 -0.04 1.64 1.62 3it5B1 LEU 62 HB3 0.07 -0.01 -0.05 -0.04 1.64 1.61 3it5B1 LEU 62 HG 0.07 -0.04 -0.17 -0.04 1.64 1.46 3it5B1 LEU 62 HD13 0.09 -0.00 -0.19 -0.04 0.93 0.78 3it5B1 LEU 62 HD23 0.04 0.01 -0.06 -0.04 0.89 0.84 3it5B1 SER 63 H 0.08 0.40 0.10 -0.55 8.46 8.49 3it5B1 SER 63 HA 0.05 0.21 0.47 -0.75 4.49 4.46 3it5B1 SER 63 HB2 0.07 -0.04 0.17 -0.04 3.95 4.11 3it5B1 SER 63 HB3 0.08 0.21 -0.19 -0.04 3.93 3.98 3it5B1 ARG 64 H 0.05 0.21 0.13 -0.55 8.46 8.30 3it5B1 ARG 64 HA 0.03 0.16 0.60 -0.75 4.34 4.38 3it5B1 ARG 64 HB2 0.02 -0.02 0.16 -0.04 1.90 2.02 3it5B1 ARG 64 HB3 0.02 0.03 0.12 -0.04 1.80 1.93 3it5B1 ARG 64 HG2 0.03 -0.03 0.11 -0.04 1.67 1.73 3it5B1 ARG 64 HG3 0.02 0.06 -0.08 -0.04 1.67 1.64 3it5B1 ARG 64 HD2 0.01 0.01 0.05 -0.04 3.22 3.25 3it5B1 ARG 64 HD3 0.01 0.05 0.04 -0.04 3.22 3.28 3it5B1 CYS 65 H 0.08 -0.07 -0.33 -0.55 8.50 7.63 3it5B1 CYS 65 HA 0.05 0.33 0.71 -0.75 4.58 4.91 3it5B1 CYS 65 HB2 -0.07 -0.03 0.16 -0.04 2.97 3.00 3it5B1 CYS 65 HB3 0.01 0.13 -0.13 -0.04 2.97 2.94 3it5B1 GLN 66 H 0.12 0.15 -0.11 -0.55 8.47 8.09 3it5B1 GLN 66 HA 0.26 0.44 1.07 -0.75 4.36 5.38 3it5B1 GLN 66 HB2 0.41 -0.06 -0.22 -0.04 2.15 2.24 3it5B1 GLN 66 HB3 0.18 -0.09 -0.01 -0.04 2.02 2.05 3it5B1 GLN 66 HG2 0.18 0.00 -0.13 -0.04 2.40 2.41 3it5B1 GLN 66 HG3 0.33 0.16 0.05 -0.04 2.39 2.90 3it5B1 GLN 66 HE21 -0.09 0.06 -0.07 -0.04 6.97 6.83 3it5B1 GLN 66 HE22 0.11 -0.09 -0.10 -0.04 7.69 7.57 3it5B1 VAL 67 H 0.26 0.64 0.39 -0.55 8.24 8.97 3it5B1 VAL 67 HA 0.11 0.15 1.06 -0.75 4.13 4.70 3it5B1 VAL 67 HB 0.11 -0.01 -0.00 -0.04 2.12 2.18 3it5B1 VAL 67 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 3it5B1 VAL 67 HG23 0.06 -0.01 -0.22 -0.04 0.95 0.74 3it5B1 ARG 68 H 0.12 0.59 0.41 -0.55 8.46 9.02 3it5B1 ARG 68 HA 0.29 0.29 0.92 -0.75 4.34 5.09 3it5B1 ARG 68 HB2 0.10 -0.04 -0.01 -0.04 1.90 1.91 3it5B1 ARG 68 HB3 0.09 -0.06 0.08 -0.04 1.80 1.86 3it5B1 ARG 68 HG2 0.09 -0.02 -0.26 -0.04 1.67 1.44 3it5B1 ARG 68 HG3 0.11 0.21 -0.02 -0.04 1.67 1.92 3it5B1 ARG 68 HD2 0.01 -0.02 -0.12 -0.04 3.22 3.05 3it5B1 ARG 68 HD3 -0.03 -0.03 -0.18 -0.04 3.22 2.95 3it5B1 VAL 69 H 0.28 0.67 0.30 -0.55 8.24 8.95 3it5B1 VAL 69 HA 0.09 0.32 0.73 -0.75 4.13 4.52 3it5B1 VAL 69 HB 0.09 -0.08 0.07 -0.04 2.12 2.16 3it5B1 VAL 69 HG13 -0.08 0.04 -0.39 -0.04 0.97 0.51 3it5B1 VAL 69 HG23 -0.02 -0.02 -0.27 -0.04 0.95 0.60 3it5B1 THR 70 H 0.13 0.49 0.17 -0.55 8.28 8.52 3it5B1 THR 70 HA 0.25 0.18 1.08 -0.75 4.39 5.14 3it5B1 THR 70 HB 0.06 -0.02 0.09 -0.04 4.32 4.41 3it5B1 THR 70 HG23 0.02 0.03 -0.19 -0.04 1.22 1.04 3it5B1 HIS 71 H 0.34 0.69 0.33 -0.55 8.41 9.22 3it5B1 HIS 71 HA 0.15 0.11 0.68 -0.75 4.63 4.82 3it5B1 HIS 71 HB2 0.09 0.12 0.13 -0.04 3.26 3.57 3it5B1 HIS 71 HB3 0.13 -0.19 0.13 -0.04 3.20 3.23 3it5B1 HIS 71 HD2 0.20 0.38 -0.06 -0.04 6.97 7.45 3it5B1 HIS 71 HE1 0.07 0.01 0.04 -0.04 7.75 7.82 3it5B1 PRO 72 HA -0.04 0.11 0.46 -0.51 4.44 4.45 3it5B1 PRO 72 HB2 -0.11 0.02 0.02 -0.04 2.28 2.17 3it5B1 PRO 72 HB3 -0.07 0.04 0.10 -0.04 2.02 2.06 3it5B1 PRO 72 HG2 -0.24 0.04 0.09 -0.04 2.03 1.88 3it5B1 PRO 72 HG3 -0.13 0.05 0.10 -0.04 2.03 2.01 3it5B1 PRO 72 HD2 -1.45 0.10 0.21 -0.04 3.68 2.49 3it5B1 PRO 72 HD3 -0.30 0.15 0.23 -0.04 3.65 3.68 3it5B1 SER 73 H 0.33 0.07 -0.33 -0.55 8.46 7.99 3it5B1 SER 73 HA 0.15 0.10 0.36 -0.75 4.49 4.35 3it5B1 SER 73 HB2 0.57 -0.00 0.11 -0.04 3.95 4.59 3it5B1 SER 73 HB3 0.48 -0.08 0.01 -0.04 3.93 4.30 3it5B1 GLY 74 H 0.08 0.46 -0.42 -0.55 8.43 8.00 3it5B1 GLY 74 HA2 -0.25 0.02 0.31 -0.51 4.01 3.58 3it5B1 GLY 74 HA3 -0.51 0.17 0.81 -0.51 4.01 3.97 3it5B1 TRP 75 H 0.24 0.01 -0.18 -0.55 7.97 7.50 3it5B1 TRP 75 HA 0.14 0.23 0.71 -0.75 4.62 4.95 3it5B1 TRP 75 HB2 -0.10 -0.12 0.10 -0.04 3.23 3.07 3it5B1 TRP 75 HB3 -0.15 0.11 0.05 -0.04 3.23 3.19 3it5B1 TRP 75 HD1 0.01 -0.09 -0.02 -0.04 7.22 7.07 3it5B1 TRP 75 HE1 -0.15 -0.03 -0.05 -0.04 10.20 9.93 3it5B1 TRP 75 HE3 0.02 0.17 0.07 -0.04 7.59 7.81 3it5B1 TRP 75 HZ2 -0.30 -0.03 -0.08 -0.04 7.44 6.99 3it5B1 TRP 75 HZ3 -0.02 0.00 -0.19 -0.04 7.13 6.88 3it5B1 TRP 75 HH2 -0.16 0.02 -0.07 -0.04 7.19 6.95 3it5B1 ALA 76 H 0.30 0.69 0.45 -0.55 8.40 9.30 3it5B1 ALA 76 HA 0.33 0.18 0.96 -0.75 4.34 5.06 3it5B1 ALA 76 HB3 0.07 -0.03 -0.10 -0.04 1.41 1.31 3it5B1 THR 77 H 0.36 0.64 0.41 -0.55 8.28 9.13 3it5B1 THR 77 HA -0.07 0.39 1.21 -0.75 4.39 5.16 3it5B1 THR 77 HB -0.15 0.04 0.03 -0.04 4.32 4.20 3it5B1 THR 77 HG23 0.29 0.01 -0.11 -0.04 1.22 1.37 3it5B1 ASN 78 H -0.29 0.77 0.41 -0.55 8.53 8.88 3it5B1 ASN 78 HA 0.13 0.22 1.11 -0.75 4.76 5.47 3it5B1 ASN 78 HB2 0.01 -0.01 -0.08 -0.04 2.88 2.76 3it5B1 ASN 78 HB3 0.10 -0.08 0.05 -0.04 2.79 2.82 3it5B1 ASN 78 HD21 0.17 -0.03 -0.14 -0.04 7.03 6.98 3it5B1 ASN 78 HD22 0.22 -0.01 -0.30 -0.04 7.74 7.61 3it5B1 TYR 79 H 0.36 0.59 0.33 -0.55 8.29 9.02 3it5B1 TYR 79 HA 0.29 0.27 1.00 -0.75 4.56 5.36 3it5B1 TYR 79 HB2 0.18 -0.11 0.14 -0.04 3.06 3.22 3it5B1 TYR 79 HB3 0.22 0.04 -0.03 -0.04 2.98 3.16 3it5B1 TYR 79 HD2 0.19 0.09 -0.18 -0.04 7.15 7.21 3it5B1 TYR 79 HE2 0.10 0.08 -0.11 -0.04 6.85 6.88 3it5B1 TYR 80 H 0.37 0.83 0.40 -0.55 8.29 9.34 3it5B1 TYR 80 HA 0.09 0.21 1.19 -0.75 4.56 5.30 3it5B1 TYR 80 HB2 0.11 -0.03 -0.02 -0.04 3.06 3.07 3it5B1 TYR 80 HB3 -0.07 0.00 0.11 -0.04 2.98 2.98 3it5B1 TYR 80 HD2 -0.33 0.04 0.05 -0.04 7.15 6.86 3it5B1 TYR 80 HE2 -0.00 -0.07 -0.07 -0.04 6.85 6.67 3it5B1 HIS 81 H -1.13 0.16 0.33 -0.55 8.41 7.22 3it5B1 HIS 81 HA -0.35 0.17 0.57 -0.75 4.63 4.27 3it5B1 HIS 81 HB2 -0.03 0.23 0.58 -0.04 3.26 4.00 3it5B1 HIS 81 HB3 -0.10 -0.12 0.39 -0.04 3.20 3.32 3it5B1 HIS 81 HD2 0.21 -0.05 -0.11 -0.04 6.97 6.97 3it5B1 HIS 81 HE1 0.14 -0.05 -0.09 -0.04 7.75 7.71 3it5B1 MET 82 H 0.04 0.60 0.05 -0.55 8.47 8.62 3it5B1 MET 82 HA 0.14 0.17 0.55 -0.75 4.52 4.63 3it5B1 MET 82 HB2 0.10 -0.20 -0.44 -0.04 2.15 1.56 3it5B1 MET 82 HB3 0.09 0.03 -0.13 -0.04 2.03 1.97 3it5B1 MET 82 HG2 0.22 0.03 -0.41 -0.04 2.63 2.43 3it5B1 MET 82 HG3 0.17 -0.07 -0.25 -0.04 2.56 2.37 3it5B1 MET 82 HE3 0.06 -0.00 -0.34 -0.04 2.10 1.77 3it5B1 ASP 83 H 0.05 0.74 0.27 -0.55 8.40 8.92 3it5B1 ASP 83 HA 0.02 0.22 0.46 -0.75 4.63 4.58 3it5B1 ASP 83 HB2 0.02 -0.01 -0.20 -0.04 2.71 2.48 3it5B1 ASP 83 HB3 -0.01 -0.00 -0.21 -0.04 2.70 2.44 3it5B1 GLN 84 H 0.00 0.16 0.15 -0.55 8.47 8.23 3it5B1 GLN 84 HA -0.01 0.07 0.33 -0.75 4.36 4.00 3it5B1 GLN 84 HB2 -0.02 0.01 -0.09 -0.04 2.15 2.00 3it5B1 GLN 84 HB3 -0.02 0.05 0.13 -0.04 2.02 2.14 3it5B1 GLN 84 HG2 -0.02 0.04 0.02 -0.04 2.40 2.40 3it5B1 GLN 84 HG3 -0.02 -0.12 -0.14 -0.04 2.39 2.07 3it5B1 GLN 84 HE21 -0.06 0.03 -0.04 -0.04 6.97 6.86 3it5B1 GLN 84 HE22 -0.04 -0.03 -0.03 -0.04 7.69 7.55 3it5B1 ILE 85 H 0.01 -0.00 -0.25 -0.55 8.25 7.46 3it5B1 ILE 85 HA 0.01 0.32 0.58 -0.75 4.18 4.34 3it5B1 ILE 85 HB 0.02 -0.03 0.05 -0.04 1.89 1.88 3it5B1 ILE 85 HG12 0.04 0.04 -0.15 -0.04 1.49 1.39 3it5B1 ILE 85 HG13 0.03 -0.09 -0.25 -0.04 1.21 0.86 3it5B1 ILE 85 HG23 0.01 0.04 -0.06 -0.04 0.93 0.89 3it5B1 ILE 85 HD13 0.06 -0.03 -0.30 -0.04 0.88 0.56 3it5B1 GLN 86 H -0.01 0.30 0.18 -0.55 8.47 8.39 3it5B1 GLN 86 HA -0.00 0.17 0.85 -0.75 4.36 4.62 3it5B1 GLN 86 HB2 -0.01 -0.05 0.10 -0.04 2.15 2.15 3it5B1 GLN 86 HB3 -0.01 0.08 -0.14 -0.04 2.02 1.91 3it5B1 GLN 86 HG2 -0.01 -0.00 -0.33 -0.04 2.40 2.02 3it5B1 GLN 86 HG3 -0.01 0.05 -0.24 -0.04 2.39 2.15 3it5B1 GLN 86 HE21 -0.01 -0.04 -0.05 -0.04 6.97 6.82 3it5B1 GLN 86 HE22 -0.01 0.04 -0.08 -0.04 7.69 7.60 3it5B1 VAL 87 H -0.01 0.02 0.09 -0.55 8.24 7.78 3it5B1 VAL 87 HA -0.01 0.20 0.82 -0.75 4.13 4.39 3it5B1 VAL 87 HB -0.01 -0.04 0.10 -0.04 2.12 2.12 3it5B1 VAL 87 HG13 -0.03 0.02 -0.03 -0.04 0.97 0.88 3it5B1 VAL 87 HG23 -0.02 -0.01 -0.06 -0.04 0.95 0.81 3it5B1 SER 88 H -0.00 0.20 0.14 -0.55 8.46 8.25 3it5B1 SER 88 HA 0.01 0.18 0.84 -0.75 4.49 4.77 3it5B1 SER 88 HB2 0.00 0.03 -0.07 -0.04 3.95 3.87 3it5B1 SER 88 HB3 0.00 0.00 0.05 -0.04 3.93 3.94 3it5B1 ASN 89 H 0.01 0.16 0.13 -0.55 8.53 8.28 3it5B1 ASN 89 HA 0.02 0.06 0.47 -0.75 4.76 4.56 3it5B1 ASN 89 HB2 0.01 0.01 0.16 -0.04 2.88 3.02 3it5B1 ASN 89 HB3 0.01 0.06 0.04 -0.04 2.79 2.86 3it5B1 ASN 89 HD21 0.02 0.14 0.07 -0.04 7.03 7.21 3it5B1 ASN 89 HD22 0.01 -0.00 0.07 -0.04 7.74 7.78 3it5B1 GLY 90 H 0.01 0.61 0.35 -0.55 8.43 8.85 3it5B1 GLY 90 HA2 0.01 0.00 0.36 -0.51 4.01 3.87 3it5B1 GLY 90 HA3 0.01 0.09 0.56 -0.51 4.01 4.16 3it5B1 GLN 91 H 0.01 0.42 -0.18 -0.55 8.47 8.17 3it5B1 GLN 91 HA 0.00 0.05 0.52 -0.75 4.36 4.17 3it5B1 GLN 91 HB2 0.00 -0.03 0.09 -0.04 2.15 2.16 3it5B1 GLN 91 HB3 0.00 -0.04 0.20 -0.04 2.02 2.14 3it5B1 GLN 91 HG2 -0.00 0.11 -0.32 -0.04 2.40 2.15 3it5B1 GLN 91 HG3 -0.00 0.02 0.06 -0.04 2.39 2.42 3it5B1 GLN 91 HE21 -0.01 0.04 0.03 -0.04 6.97 6.99 3it5B1 GLN 91 HE22 -0.01 0.09 0.01 -0.04 7.69 7.74 3it5B1 GLN 92 H 0.00 0.13 0.28 -0.55 8.47 8.34 3it5B1 GLN 92 HA 0.01 0.23 0.88 -0.75 4.36 4.73 3it5B1 GLN 92 HB2 0.00 -0.04 0.19 -0.04 2.15 2.27 3it5B1 GLN 92 HB3 0.01 0.01 0.04 -0.04 2.02 2.03 3it5B1 GLN 92 HG2 0.00 0.06 0.07 -0.04 2.40 2.49 3it5B1 GLN 92 HG3 0.00 -0.03 0.05 -0.04 2.39 2.38 3it5B1 GLN 92 HE21 -0.00 -0.07 -0.04 -0.04 6.97 6.81 3it5B1 GLN 92 HE22 0.01 0.00 0.04 -0.04 7.69 7.70 3it5B1 VAL 93 H 0.02 0.64 0.43 -0.55 8.24 8.78 3it5B1 VAL 93 HA 0.00 0.11 0.76 -0.75 4.13 4.25 3it5B1 VAL 93 HB -0.02 -0.00 0.06 -0.04 2.12 2.12 3it5B1 VAL 93 HG13 -0.02 0.01 -0.32 -0.04 0.97 0.60 3it5B1 VAL 93 HG23 -0.02 0.04 -0.20 -0.04 0.95 0.72 3it5B1 SER 94 H -0.00 0.18 0.14 -0.55 8.46 8.23 3it5B1 SER 94 HA 0.05 0.06 0.82 -0.75 4.49 4.66 3it5B1 SER 94 HB2 0.01 0.09 -0.02 -0.04 3.95 3.99 3it5B1 SER 94 HB3 0.03 -0.01 0.11 -0.04 3.93 4.02 3it5B1 ALA 95 H 0.04 0.06 -0.08 -0.55 8.40 7.87 3it5B1 ALA 95 HA -0.01 0.19 0.08 -0.75 4.34 3.84 3it5B1 ALA 95 HB3 0.01 0.02 -0.04 -0.04 1.41 1.36 3it5B1 ASP 96 H -0.05 0.65 0.08 -0.55 8.40 8.53 3it5B1 ASP 96 HA -0.08 0.03 0.18 -0.75 4.63 4.01 3it5B1 ASP 96 HB2 -0.05 -0.03 -0.46 -0.04 2.71 2.12 3it5B1 ASP 96 HB3 -0.03 0.06 0.08 -0.04 2.70 2.77 3it5B1 THR 97 H -0.04 0.43 -0.42 -0.55 8.28 7.70 3it5B1 THR 97 HA -0.03 0.05 0.58 -0.75 4.39 4.24 3it5B1 THR 97 HB -0.04 -0.01 0.09 -0.04 4.32 4.32 3it5B1 THR 97 HG23 -0.02 0.04 -0.05 -0.04 1.22 1.15 3it5B1 LYS 98 H -0.03 0.11 0.15 -0.55 8.42 8.11 3it5B1 LYS 98 HA -0.03 0.09 0.36 -0.75 4.32 3.98 3it5B1 LYS 98 HB2 -0.02 0.02 0.09 -0.04 1.87 1.92 3it5B1 LYS 98 HB3 -0.02 -0.01 0.09 -0.04 1.79 1.81 3it5B1 LYS 98 HG2 -0.01 -0.02 -0.22 -0.04 1.46 1.17 3it5B1 LYS 98 HG3 0.00 0.07 0.06 -0.04 1.46 1.56 3it5B1 LYS 98 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.60 3it5B1 LYS 98 HD3 -0.02 0.00 -0.04 -0.04 1.68 1.59 3it5B1 LYS 98 HE2 -0.01 0.02 -0.10 -0.04 2.99 2.85 3it5B1 LYS 98 HE3 -0.00 0.05 -0.10 -0.04 2.99 2.90 3it5B1 LEU 99 H -0.03 0.90 0.41 -0.55 8.37 9.10 3it5B1 LEU 99 HA -0.06 0.10 0.80 -0.75 4.35 4.44 3it5B1 LEU 99 HB2 -0.11 0.08 -0.21 -0.04 1.64 1.36 3it5B1 LEU 99 HB3 -0.12 -0.08 -0.10 -0.04 1.64 1.29 3it5B1 LEU 99 HG -0.21 0.01 -0.32 -0.04 1.64 1.08 3it5B1 LEU 99 HD13 -0.83 -0.01 -0.33 -0.04 0.93 -0.28 3it5B1 LEU 99 HD23 -0.15 0.01 -0.17 -0.04 0.89 0.54 3it5B1 GLY 100 H 0.01 0.28 0.22 -0.55 8.43 8.40 3it5B1 GLY 100 HA2 -0.00 0.12 0.26 -0.51 4.01 3.88 3it5B1 GLY 100 HA3 0.02 0.18 0.49 -0.51 4.01 4.19 3it5B1 VAL 101 H -0.00 0.45 0.13 -0.55 8.24 8.27 3it5B1 VAL 101 HA 0.02 0.21 0.88 -0.75 4.13 4.48 3it5B1 VAL 101 HB -0.29 0.02 -0.07 -0.04 2.12 1.73 3it5B1 VAL 101 HG13 -0.10 -0.02 -0.29 -0.04 0.97 0.52 3it5B1 VAL 101 HG23 -0.10 -0.00 -0.30 -0.04 0.95 0.50 3it5B1 TYR 102 H -0.27 0.25 0.13 -0.55 8.29 7.84 3it5B1 TYR 102 HA 0.06 0.22 0.84 -0.75 4.56 4.93 3it5B1 TYR 102 HB2 -0.04 0.20 -0.14 -0.04 3.06 3.03 3it5B1 TYR 102 HB3 0.07 0.00 -0.07 -0.04 2.98 2.93 3it5B1 TYR 102 HD2 -0.12 0.10 -0.24 -0.04 7.15 6.85 3it5B1 TYR 102 HE2 -1.18 0.07 -0.07 -0.04 6.85 5.64 3it5B1 ALA 103 H 0.15 0.88 0.18 -0.55 8.40 9.05 3it5B1 ALA 103 HA 0.03 -0.06 0.15 -0.75 4.34 3.71 3it5B1 ALA 103 HB3 0.07 0.02 -0.06 -0.04 1.41 1.39 3it5B1 GLY 104 H 0.03 0.11 0.14 -0.55 8.43 8.16 3it5B1 GLY 104 HA2 0.12 0.18 0.51 -0.51 4.01 4.31 3it5B1 GLY 104 HA3 0.04 0.13 0.31 -0.51 4.01 3.98 3it5B1 ASN 105 H 0.12 0.10 -0.20 -0.55 8.53 7.99 3it5B1 ASN 105 HA 0.08 0.19 0.85 -0.75 4.76 5.12 3it5B1 ASN 105 HB2 -0.13 -0.02 0.08 -0.04 2.88 2.77 3it5B1 ASN 105 HB3 -0.01 0.14 -0.07 -0.04 2.79 2.81 3it5B1 ASN 105 HD21 -0.02 0.08 0.03 -0.04 7.03 7.07 3it5B1 ASN 105 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 3it5B1 ILE 106 H -1.04 0.23 0.10 -0.55 8.25 6.98 3it5B1 ILE 106 HA -0.97 0.13 0.33 -0.75 4.18 2.91 3it5B1 ILE 106 HB -2.31 0.04 0.04 -0.04 1.89 -0.38 3it5B1 ILE 106 HG12 -0.32 0.03 -0.06 -0.04 1.49 1.09 3it5B1 ILE 106 HG13 -0.45 -0.02 -0.03 -0.04 1.21 0.67 3it5B1 ILE 106 HG23 -0.51 0.02 -0.09 -0.04 0.93 0.31 3it5B1 ILE 106 HD13 -0.12 0.02 -0.03 -0.04 0.88 0.71 3it5B1 ASN 107 H -0.31 0.03 -0.22 -0.55 8.53 7.49 3it5B1 ASN 107 HA -0.14 0.16 0.30 -0.75 4.76 4.32 3it5B1 ASN 107 HB2 -0.10 0.01 -0.05 -0.04 2.88 2.70 3it5B1 ASN 107 HB3 -0.09 0.09 0.02 -0.04 2.79 2.76 3it5B1 ASN 107 HD21 -0.14 0.03 -0.00 -0.04 7.03 6.87 3it5B1 ASN 107 HD22 -0.11 0.07 -0.01 -0.04 7.74 7.65 3it5B1 THR 108 H -0.11 0.01 -0.26 -0.55 8.28 7.38 3it5B1 THR 108 HA -0.03 0.14 0.62 -0.75 4.39 4.36 3it5B1 THR 108 HB -0.02 -0.04 0.07 -0.04 4.32 4.29 3it5B1 THR 108 HG23 0.00 0.03 -0.02 -0.04 1.22 1.19 3it5B1 ALA 109 H -0.07 0.42 -0.08 -0.55 8.40 8.13 3it5B1 ALA 109 HA 0.01 0.05 0.31 -0.75 4.34 3.96 3it5B1 ALA 109 HB3 0.01 0.01 0.04 -0.04 1.41 1.44 3it5B1 LEU 110 H -0.06 0.40 -0.65 -0.55 8.37 7.51 3it5B1 LEU 110 HA 0.08 0.12 0.83 -0.75 4.35 4.62 3it5B1 LEU 110 HB2 -0.02 0.15 0.08 -0.04 1.64 1.81 3it5B1 LEU 110 HB3 0.08 -0.20 0.09 -0.04 1.64 1.57 3it5B1 LEU 110 HG -0.03 0.01 -0.20 -0.04 1.64 1.38 3it5B1 LEU 110 HD13 0.03 0.02 -0.18 -0.04 0.93 0.76 3it5B1 LEU 110 HD23 0.21 0.02 -0.38 -0.04 0.89 0.70 3it5B1 CYS 111 H 0.01 0.40 -0.24 -0.55 8.50 8.13 3it5B1 CYS 111 HA 0.03 0.16 0.52 -0.75 4.58 4.53 3it5B1 CYS 111 HB2 0.03 -0.03 0.15 -0.04 2.97 3.08 3it5B1 CYS 111 HB3 0.02 0.22 0.16 -0.04 2.97 3.32 3it5B1 GLU 112 H 0.25 0.07 -0.31 -0.55 8.60 8.06 3it5B1 GLU 112 HA 0.09 0.26 0.86 -0.75 4.29 4.75 3it5B1 GLU 112 HB2 0.29 -0.06 -0.01 -0.04 2.09 2.27 3it5B1 GLU 112 HB3 0.06 0.06 0.14 -0.04 1.99 2.20 3it5B1 GLU 112 HG2 0.07 0.08 0.00 -0.04 2.34 2.45 3it5B1 GLU 112 HG3 0.12 -0.06 -0.29 -0.04 2.34 2.06 3it5B1 GLY 113 H 0.12 0.31 -0.46 -0.55 8.43 7.86 3it5B1 GLY 113 HA2 0.07 0.08 0.30 -0.51 4.01 3.95 3it5B1 GLY 113 HA3 0.06 0.03 0.08 -0.51 4.01 3.67 3it5B1 GLY 114 H 0.16 0.02 -0.02 -0.55 8.43 8.04 3it5B1 GLY 114 HA2 0.09 0.18 0.61 -0.51 4.01 4.38 3it5B1 GLY 114 HA3 0.17 0.00 0.39 -0.51 4.01 4.07 3it5B1 SER 115 H 0.20 0.31 0.17 -0.55 8.46 8.59 3it5B1 SER 115 HA 0.11 0.09 0.57 -0.75 4.49 4.49 3it5B1 SER 115 HB2 0.09 0.02 -0.26 -0.04 3.95 3.76 3it5B1 SER 115 HB3 0.11 0.01 -0.08 -0.04 3.93 3.92 3it5B1 SER 116 H 0.16 0.25 0.15 -0.55 8.46 8.48 3it5B1 SER 116 HA 0.25 0.19 0.80 -0.75 4.49 4.97 3it5B1 SER 116 HB2 -0.10 0.09 -0.15 -0.04 3.95 3.75 3it5B1 SER 116 HB3 0.33 -0.05 -0.08 -0.04 3.93 4.09 3it5B1 THR 117 H 0.32 0.18 0.13 -0.55 8.28 8.37 3it5B1 THR 117 HA 0.13 0.16 0.79 -0.75 4.39 4.71 3it5B1 THR 117 HB -0.00 0.03 0.04 -0.04 4.32 4.35 3it5B1 THR 117 HG23 -0.03 -0.00 -0.06 -0.04 1.22 1.08 3it5B1 GLY 118 H 0.01 0.13 0.03 -0.55 8.43 8.05 3it5B1 GLY 118 HA2 -1.96 -0.04 0.23 -0.51 4.01 1.73 3it5B1 GLY 118 HA3 -0.54 0.27 0.32 -0.51 4.01 3.56 3it5B1 PRO 119 HA -0.32 0.08 0.39 -0.51 4.44 4.08 3it5B1 PRO 119 HB2 -0.10 -0.04 0.05 -0.04 2.28 2.15 3it5B1 PRO 119 HB3 0.04 0.14 -0.05 -0.04 2.02 2.11 3it5B1 PRO 119 HG2 -0.18 0.12 -0.18 -0.04 2.03 1.74 3it5B1 PRO 119 HG3 -0.14 -0.04 -0.10 -0.04 2.03 1.70 3it5B1 PRO 119 HD2 -0.59 0.51 -0.13 -0.04 3.68 3.43 3it5B1 PRO 119 HD3 -1.85 -0.06 -0.08 -0.04 3.65 1.62 3it5B1 HIS 120 H -0.59 0.29 0.30 -0.55 8.41 7.87 3it5B1 HIS 120 HA -1.40 0.05 0.56 -0.75 4.63 3.08 3it5B1 HIS 120 HB2 -0.91 -0.02 -0.09 -0.04 3.26 2.21 3it5B1 HIS 120 HB3 -1.34 0.05 -0.28 -0.04 3.20 1.60 3it5B1 HIS 120 HD2 0.27 0.01 -0.64 -0.04 6.97 6.56 3it5B1 HIS 120 HE1 0.08 -0.37 0.10 -0.04 7.75 7.53 3it5B1 LEU 121 H -0.48 0.62 0.32 -0.55 8.37 8.27 3it5B1 LEU 121 HA 0.22 0.27 1.02 -0.75 4.35 5.10 3it5B1 LEU 121 HB2 0.32 -0.05 0.08 -0.04 1.64 1.94 3it5B1 LEU 121 HB3 0.24 0.03 0.22 -0.04 1.64 2.09 3it5B1 LEU 121 HG 0.30 -0.02 -0.44 -0.04 1.64 1.45 3it5B1 LEU 121 HD13 0.42 0.05 -0.01 -0.04 0.93 1.35 3it5B1 LEU 121 HD23 0.39 -0.01 -0.04 -0.04 0.89 1.19 3it5B1 HIS 122 H 0.48 0.42 0.18 -0.55 8.41 8.95 3it5B1 HIS 122 HA 0.35 0.12 0.74 -0.75 4.63 5.07 3it5B1 HIS 122 HB2 0.56 0.02 0.00 -0.04 3.26 3.81 3it5B1 HIS 122 HB3 0.17 -0.10 0.12 -0.04 3.20 3.35 3it5B1 HIS 122 HD2 0.12 -0.11 -0.19 -0.04 6.97 6.75 3it5B1 HIS 122 HE1 0.21 0.12 -0.13 -0.04 7.75 7.90 3it5B1 PHE 123 H -0.19 0.47 0.18 -0.55 8.34 8.25 3it5B1 PHE 123 HA -0.22 0.31 1.09 -0.75 4.62 5.05 3it5B1 PHE 123 HB2 -0.15 -0.05 -0.10 -0.04 3.15 2.81 3it5B1 PHE 123 HB3 -0.63 0.13 0.18 -0.04 3.06 2.70 3it5B1 PHE 123 HD2 -0.98 -0.01 -0.02 -0.04 7.28 6.24 3it5B1 PHE 123 HE2 -0.30 -0.05 -0.08 -0.04 7.38 6.92 3it5B1 PHE 123 HZ 0.25 0.02 -0.07 -0.04 7.32 7.48 3it5B1 SER 124 H -0.43 0.67 0.40 -0.55 8.46 8.55 3it5B1 SER 124 HA -0.31 0.31 0.96 -0.75 4.49 4.70 3it5B1 SER 124 HB2 0.18 -0.09 -0.02 -0.04 3.95 3.98 3it5B1 SER 124 HB3 0.30 0.02 -0.08 -0.04 3.93 4.13 3it5B1 LEU 125 H -0.05 0.63 0.37 -0.55 8.37 8.77 3it5B1 LEU 125 HA -0.06 0.19 1.07 -0.75 4.35 4.79 3it5B1 LEU 125 HB2 0.05 -0.01 0.09 -0.04 1.64 1.73 3it5B1 LEU 125 HB3 0.08 0.10 0.20 -0.04 1.64 1.98 3it5B1 LEU 125 HG 0.29 -0.11 -0.31 -0.04 1.64 1.48 3it5B1 LEU 125 HD13 0.11 0.01 0.09 -0.04 0.93 1.10 3it5B1 LEU 125 HD23 0.07 0.02 -0.16 -0.04 0.89 0.78 3it5B1 LEU 126 H 0.10 0.78 0.44 -0.55 8.37 9.14 3it5B1 LEU 126 HA -0.03 0.17 0.98 -0.75 4.35 4.72 3it5B1 LEU 126 HB2 -0.12 -0.05 -0.13 -0.04 1.64 1.29 3it5B1 LEU 126 HB3 -0.25 -0.07 -0.24 -0.04 1.64 1.04 3it5B1 LEU 126 HG -0.78 0.06 -0.46 -0.04 1.64 0.42 3it5B1 LEU 126 HD13 -0.21 -0.01 -0.43 -0.04 0.93 0.24 3it5B1 LEU 126 HD23 -0.93 -0.02 -0.40 -0.04 0.89 -0.50 3it5B1 TYR 127 H -0.04 0.64 0.22 -0.55 8.29 8.56 3it5B1 TYR 127 HA -0.41 0.23 0.55 -0.75 4.56 4.18 3it5B1 TYR 127 HB2 -1.41 0.05 -0.03 -0.04 3.06 1.64 3it5B1 TYR 127 HB3 -0.49 -0.01 0.08 -0.04 2.98 2.51 3it5B1 TYR 127 HD2 -1.12 -0.03 -0.22 -0.04 7.15 5.74 3it5B1 TYR 127 HE2 -0.44 0.07 -0.06 -0.04 6.85 6.37 3it5B1 ASN 128 H -0.64 0.71 0.17 -0.55 8.53 8.23 3it5B1 ASN 128 HA -0.36 0.06 0.34 -0.75 4.76 4.04 3it5B1 ASN 128 HB2 -0.48 0.09 -0.11 -0.04 2.88 2.34 3it5B1 ASN 128 HB3 -0.28 -0.01 0.24 -0.04 2.79 2.70 3it5B1 ASN 128 HD21 -0.46 0.04 0.01 -0.04 7.03 6.58 3it5B1 ASN 128 HD22 -0.44 -0.00 -0.04 -0.04 7.74 7.21 3it5B1 GLY 129 H -0.21 0.11 -0.31 -0.55 8.43 7.48 3it5B1 GLY 129 HA2 -0.19 -0.02 0.16 -0.51 4.01 3.45 3it5B1 GLY 129 HA3 -0.13 0.08 0.27 -0.51 4.01 3.72 3it5B1 ALA 130 H -0.16 0.39 -0.63 -0.55 8.40 7.45 3it5B1 ALA 130 HA -0.05 0.11 0.88 -0.75 4.34 4.52 3it5B1 ALA 130 HB3 -0.02 0.04 0.03 -0.04 1.41 1.42 3it5B1 PHE 131 H 0.21 0.11 0.13 -0.55 8.34 8.23 3it5B1 PHE 131 HA 0.01 0.20 0.64 -0.75 4.62 4.72 3it5B1 PHE 131 HB2 0.00 -0.05 0.20 -0.04 3.15 3.26 3it5B1 PHE 131 HB3 -0.01 0.02 0.05 -0.04 3.06 3.08 3it5B1 PHE 131 HD2 -0.01 0.05 0.01 -0.04 7.28 7.29 3it5B1 PHE 131 HE2 -0.01 0.01 -0.08 -0.04 7.38 7.25 3it5B1 PHE 131 HZ -0.01 0.00 -0.09 -0.04 7.32 7.18 3it5B1 VAL 132 H 0.13 0.56 0.32 -0.55 8.24 8.71 3it5B1 VAL 132 HA 0.07 0.12 0.89 -0.75 4.13 4.45 3it5B1 VAL 132 HB 0.13 0.00 0.03 -0.04 2.12 2.24 3it5B1 VAL 132 HG13 0.05 0.02 -0.15 -0.04 0.97 0.84 3it5B1 VAL 132 HG23 0.33 0.01 -0.26 -0.04 0.95 0.99 3it5B1 SER 133 H 0.02 0.10 0.09 -0.55 8.46 8.12 3it5B1 SER 133 HA -0.02 0.03 0.09 -0.75 4.49 3.84 3it5B1 SER 133 HB2 -0.16 -0.08 0.08 -0.04 3.95 3.74 3it5B1 SER 133 HB3 -0.03 0.10 0.12 -0.04 3.93 4.08 3it5B1 LEU 134 H 0.06 0.64 0.31 -0.55 8.37 8.84 3it5B1 LEU 134 HA 0.11 0.18 0.53 -0.75 4.35 4.42 3it5B1 LEU 134 HB2 0.12 -0.04 0.07 -0.04 1.64 1.75 3it5B1 LEU 134 HB3 0.18 -0.04 -0.02 -0.04 1.64 1.72 3it5B1 LEU 134 HG 0.13 0.03 -0.06 -0.04 1.64 1.69 3it5B1 LEU 134 HD13 0.26 -0.04 -0.33 -0.04 0.93 0.77 3it5B1 LEU 134 HD23 0.39 0.02 -0.05 -0.04 0.89 1.20 3it5B1 GLN 135 H 0.02 -0.07 -0.22 -0.55 8.47 7.65 3it5B1 GLN 135 HA -0.03 -0.00 0.38 -0.75 4.36 3.96 3it5B1 GLN 135 HB2 0.00 -0.07 0.14 -0.04 2.15 2.17 3it5B1 GLN 135 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 3it5B1 GLN 135 HG2 -0.00 -0.03 0.02 -0.04 2.40 2.34 3it5B1 GLN 135 HG3 -0.02 0.08 -0.16 -0.04 2.39 2.25 3it5B1 GLN 135 HE21 -0.05 0.03 0.10 -0.04 6.97 7.01 3it5B1 GLN 135 HE22 -0.02 -0.01 0.03 -0.04 7.69 7.65 3it5B1 GLY 136 H -0.05 0.57 0.39 -0.55 8.43 8.79 3it5B1 GLY 136 HA2 -0.03 -0.04 0.39 -0.51 4.01 3.81 3it5B1 GLY 136 HA3 -0.04 0.01 0.49 -0.51 4.01 3.97 3it5B1 ALA 137 H -0.03 0.60 -0.29 -0.55 8.40 8.13 3it5B1 ALA 137 HA -0.23 0.09 0.40 -0.75 4.34 3.85 3it5B1 ALA 137 HB3 -0.09 -0.00 0.05 -0.04 1.41 1.32 3it5B1 SER 138 H -0.38 0.23 0.12 -0.55 8.46 7.88 3it5B1 SER 138 HA -0.01 0.28 1.23 -0.75 4.49 5.23 3it5B1 SER 138 HB2 -0.18 -0.05 0.14 -0.04 3.95 3.82 3it5B1 SER 138 HB3 -0.10 0.14 -0.03 -0.04 3.93 3.89 3it5B1 PHE 139 H 0.25 0.75 0.18 -0.55 8.34 8.96 3it5B1 PHE 139 HA 0.01 0.26 0.62 -0.75 4.62 4.75 3it5B1 PHE 139 HB2 0.18 -0.06 0.01 -0.04 3.15 3.24 3it5B1 PHE 139 HB3 0.02 -0.13 -0.24 -0.04 3.06 2.67 3it5B1 PHE 139 HD2 0.23 0.05 -0.33 -0.04 7.28 7.18 3it5B1 PHE 139 HE2 0.37 -0.02 -0.17 -0.04 7.38 7.51 3it5B1 PHE 139 HZ 0.27 -0.01 -0.13 -0.04 7.32 7.41 3it5B1 GLY 140 H -0.01 0.58 0.38 -0.55 8.43 8.84 3it5B1 GLY 140 HA2 -0.10 -0.04 0.48 -0.51 4.01 3.84 3it5B1 GLY 140 HA3 -0.14 0.02 0.66 -0.51 4.01 4.04 3it5B1 PRO 141 HA -0.14 0.13 0.56 -0.51 4.44 4.47 3it5B1 PRO 141 HB2 -0.29 -0.24 0.12 -0.04 2.28 1.83 3it5B1 PRO 141 HB3 -0.21 0.03 0.12 -0.04 2.02 1.91 3it5B1 PRO 141 HG2 -1.34 0.05 0.06 -0.04 2.03 0.76 3it5B1 PRO 141 HG3 -0.44 0.02 0.08 -0.04 2.03 1.65 3it5B1 PRO 141 HD2 -0.66 0.21 0.36 -0.04 3.68 3.56 3it5B1 PRO 141 HD3 -0.30 0.10 0.21 -0.04 3.65 3.62 3it5B1 TYR 142 H -0.18 0.56 -0.13 -0.55 8.29 7.99 3it5B1 TYR 142 HA 0.11 0.16 0.38 -0.75 4.56 4.46 3it5B1 TYR 142 HB2 0.22 0.08 0.08 -0.04 3.06 3.40 3it5B1 TYR 142 HB3 0.34 -0.08 -0.12 -0.04 2.98 3.07 3it5B1 TYR 142 HD2 -0.04 0.02 -0.16 -0.04 7.15 6.93 3it5B1 TYR 142 HE2 -0.38 0.08 0.03 -0.04 6.85 6.54 3it5B1 ARG 143 H 0.31 0.44 0.35 -0.55 8.46 9.00 3it5B1 ARG 143 HA 0.13 0.40 0.96 -0.75 4.34 5.08 3it5B1 ARG 143 HB2 0.09 0.01 -0.02 -0.04 1.90 1.94 3it5B1 ARG 143 HB3 0.20 -0.07 0.14 -0.04 1.80 2.02 3it5B1 ARG 143 HG2 0.04 -0.10 -0.21 -0.04 1.67 1.36 3it5B1 ARG 143 HG3 0.01 0.14 -0.27 -0.04 1.67 1.52 3it5B1 ARG 143 HD2 -0.01 -0.02 0.05 -0.04 3.22 3.20 3it5B1 ARG 143 HD3 -0.00 0.05 -0.04 -0.04 3.22 3.19 3it5B1 ILE 144 H 0.06 0.78 0.20 -0.55 8.25 8.74 3it5B1 ILE 144 HA -0.44 0.24 0.84 -0.75 4.18 4.07 3it5B1 ILE 144 HB -0.23 -0.03 -0.04 -0.04 1.89 1.55 3it5B1 ILE 144 HG12 -0.28 -0.13 -0.40 -0.04 1.49 0.64 3it5B1 ILE 144 HG13 -1.04 0.15 -0.05 -0.04 1.21 0.23 3it5B1 ILE 144 HG23 0.10 0.01 -0.00 -0.04 0.93 0.99 3it5B1 ILE 144 HD13 -0.21 -0.03 -0.13 -0.04 0.88 0.47 3it5B1 ASN 145 H -0.71 0.61 0.33 -0.55 8.53 8.22 3it5B1 ASN 145 HA -0.24 -0.00 0.83 -0.75 4.76 4.59 3it5B1 ASN 145 HB2 -0.90 -0.02 0.05 -0.04 2.88 1.96 3it5B1 ASN 145 HB3 -1.36 -0.01 0.15 -0.04 2.79 1.52 3it5B1 ASN 145 HD21 -0.02 -0.14 0.05 -0.04 7.03 6.89 3it5B1 ASN 145 HD22 -0.20 0.47 0.04 -0.04 7.74 8.00 3it5B1 VAL 146 H -0.06 0.03 0.09 -0.55 8.24 7.75 3it5B1 VAL 146 HA 0.18 0.04 0.56 -0.75 4.13 4.16 3it5B1 VAL 146 HB 0.21 -0.06 0.10 -0.04 2.12 2.33 3it5B1 VAL 146 HG13 0.09 0.00 -0.06 -0.04 0.97 0.96 3it5B1 VAL 146 HG23 0.14 0.04 -0.00 -0.04 0.95 1.08 3it5B1 GLY 147 H 0.03 0.03 0.14 -0.55 8.43 8.08 3it5B1 GLY 147 HA2 0.08 0.14 0.23 -0.51 4.01 3.95 3it5B1 GLY 147 HA3 -0.00 -0.05 0.36 -0.51 4.01 3.80 3it5B1 THR 148 H 0.04 -0.01 0.18 -0.55 8.28 7.94 3it5B1 THR 148 HA 0.20 0.25 0.82 -0.75 4.39 4.91 3it5B1 THR 148 HB 0.09 0.02 0.07 -0.04 4.32 4.45 3it5B1 THR 148 HG23 0.08 0.02 -0.06 -0.04 1.22 1.21 3it5B1 SER 149 H -0.03 0.01 0.15 -0.55 8.46 8.04 3it5B1 SER 149 HA 0.15 0.21 0.63 -0.75 4.49 4.73 3it5B1 SER 149 HB2 0.04 0.04 0.14 -0.04 3.95 4.13 3it5B1 SER 149 HB3 0.06 0.06 -0.04 -0.04 3.93 3.96 3it5B1 ASN 150 H -0.00 0.18 0.10 -0.55 8.53 8.26 3it5B1 ASN 150 HA -0.49 0.10 0.61 -0.75 4.76 4.22 3it5B1 ASN 150 HB2 0.06 0.03 0.14 -0.04 2.88 3.06 3it5B1 ASN 150 HB3 -0.07 0.12 0.02 -0.04 2.79 2.82 3it5B1 ASN 150 HD21 0.28 0.40 -0.24 -0.04 7.03 7.42 3it5B1 ASN 150 HD22 0.16 0.05 -0.10 -0.04 7.74 7.80 3it5B1 TYR 151 H -0.36 0.50 0.12 -0.55 8.29 8.01 3it5B1 TYR 151 HA -0.13 0.14 0.11 -0.75 4.56 3.92 3it5B1 TYR 151 HB2 -0.10 0.22 0.00 -0.04 3.06 3.14 3it5B1 TYR 151 HB3 -0.11 -0.08 0.14 -0.04 2.98 2.88 3it5B1 TYR 151 HD2 -0.14 0.01 -0.12 -0.04 7.15 6.87 3it5B1 TYR 151 HE2 -0.29 0.02 -0.03 -0.04 6.85 6.51 3it5B1 ASP 152 H -0.16 0.44 -0.56 -0.55 8.40 7.57 3it5B1 ASP 152 HA -0.03 -0.01 0.44 -0.75 4.63 4.28 3it5B1 ASP 152 HB2 -0.06 -0.02 0.17 -0.04 2.71 2.76 3it5B1 ASP 152 HB3 -0.11 0.01 0.26 -0.04 2.70 2.82 3it5B1 ASN 153 H -0.00 0.10 0.26 -0.55 8.53 8.34 3it5B1 ASN 153 HA -0.03 0.21 0.85 -0.75 4.76 5.04 3it5B1 ASN 153 HB2 -0.03 -0.00 0.19 -0.04 2.88 2.99 3it5B1 ASN 153 HB3 -0.14 0.00 0.03 -0.04 2.79 2.64 3it5B1 ASN 153 HD21 0.15 -0.01 0.03 -0.04 7.03 7.16 3it5B1 ASN 153 HD22 0.14 -0.02 0.07 -0.04 7.74 7.90 3it5B1 ASP 154 H 0.06 0.01 0.05 -0.55 8.40 7.97 3it5B1 ASP 154 HA 0.08 0.11 0.61 -0.75 4.63 4.68 3it5B1 ASP 154 HB2 0.05 0.03 0.16 -0.04 2.71 2.91 3it5B1 ASP 154 HB3 0.07 -0.05 0.18 -0.04 2.70 2.86 3it5B1 CYS 155 H 0.09 0.17 0.26 -0.55 8.50 8.47 3it5B1 CYS 155 HA 0.15 0.49 0.19 -0.75 4.58 4.65 3it5B1 CYS 155 HB2 0.08 0.01 0.20 -0.04 2.97 3.22 3it5B1 CYS 155 HB3 0.05 -0.03 0.03 -0.04 2.97 2.97 3it5B1 ARG 156 H 0.07 -0.04 -0.37 -0.55 8.46 7.57 3it5B1 ARG 156 HA 0.05 0.11 0.48 -0.75 4.34 4.22 3it5B1 ARG 156 HB2 0.06 -0.06 -0.03 -0.04 1.90 1.82 3it5B1 ARG 156 HB3 0.05 0.04 -0.01 -0.04 1.80 1.83 3it5B1 ARG 156 HG2 0.02 0.04 0.00 -0.04 1.67 1.69 3it5B1 ARG 156 HG3 0.03 -0.06 -0.01 -0.04 1.67 1.59 3it5B1 ARG 156 HD2 0.03 -0.05 -0.01 -0.04 3.22 3.15 3it5B1 ARG 156 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 3it5B1 ARG 157 H 0.13 0.47 -0.11 -0.55 8.46 8.40 3it5B1 ARG 157 HA 0.13 0.21 0.80 -0.75 4.34 4.72 3it5B1 ARG 157 HB2 0.09 -0.09 0.06 -0.04 1.90 1.91 3it5B1 ARG 157 HB3 0.08 0.00 -0.06 -0.04 1.80 1.78 3it5B1 ARG 157 HG2 0.07 0.09 -0.09 -0.04 1.67 1.71 3it5B1 ARG 157 HG3 0.07 -0.08 -0.27 -0.04 1.67 1.35 3it5B1 ARG 157 HD2 0.06 -0.11 -0.02 -0.04 3.22 3.10 3it5B1 ARG 157 HD3 0.06 0.04 -0.05 -0.04 3.22 3.23 3it5B1 TYR 158 H 0.18 0.50 -0.03 -0.55 8.29 8.39 3it5B1 TYR 158 HA -0.20 0.56 0.89 -0.75 4.56 5.06 3it5B1 TYR 158 HB2 -0.08 -0.10 -0.05 -0.04 3.06 2.79 3it5B1 TYR 158 HB3 -0.03 -0.19 -0.12 -0.04 2.98 2.60 3it5B1 TYR 158 HD2 -0.13 -0.07 0.02 -0.04 7.15 6.93 3it5B1 TYR 158 HE2 -0.16 -0.01 -0.20 -0.04 6.85 6.44 3it5B1 TYR 159 H -0.85 0.49 0.23 -0.55 8.29 7.62 3it5B1 TYR 159 HA -0.37 0.12 0.55 -0.75 4.56 4.11 3it5B1 TYR 159 HB2 -0.02 -0.04 -0.08 -0.04 3.06 2.87 3it5B1 TYR 159 HB3 -0.07 0.17 -0.24 -0.04 2.98 2.80 3it5B1 TYR 159 HD2 0.01 0.03 -0.61 -0.04 7.15 6.53 3it5B1 TYR 159 HE2 -0.02 0.04 -0.14 -0.04 6.85 6.69 3it5B1 PHE 160 H 0.21 0.71 0.29 -0.55 8.34 8.99 3it5B1 PHE 160 HA 0.02 0.23 0.72 -0.75 4.62 4.84 3it5B1 PHE 160 HB2 -0.17 0.02 0.16 -0.04 3.15 3.12 3it5B1 PHE 160 HB3 -0.16 -0.04 -0.06 -0.04 3.06 2.76 3it5B1 PHE 160 HD2 -0.12 0.05 -0.17 -0.04 7.28 7.00 3it5B1 PHE 160 HE2 -0.31 0.01 -0.16 -0.04 7.38 6.89 3it5B1 PHE 160 HZ -1.48 -0.01 -0.13 -0.04 7.32 5.66 3it5B1 TYR 161 H 0.42 0.66 0.21 -0.55 8.29 9.03 3it5B1 TYR 161 HA 0.29 0.23 1.09 -0.75 4.56 5.41 3it5B1 TYR 161 HB2 0.27 -0.01 -0.08 -0.04 3.06 3.21 3it5B1 TYR 161 HB3 0.25 0.04 0.14 -0.04 2.98 3.37 3it5B1 TYR 161 HD2 0.03 -0.03 -0.21 -0.04 7.15 6.90 3it5B1 TYR 161 HE2 0.01 0.06 -0.18 -0.04 6.85 6.70 3it5B1 ASN 162 H 0.13 0.69 0.24 -0.55 8.53 9.04 3it5B1 ASN 162 HA -0.01 0.16 0.39 -0.75 4.76 4.54 3it5B1 ASN 162 HB2 0.43 0.10 0.08 -0.04 2.88 3.46 3it5B1 ASN 162 HB3 0.08 -0.16 0.27 -0.04 2.79 2.94 3it5B1 ASN 162 HD21 -0.13 0.02 0.01 -0.04 7.03 6.90 3it5B1 ASN 162 HD22 0.07 0.08 0.01 -0.04 7.74 7.86 3it5B1 GLN 163 H -0.07 0.93 0.42 -0.55 8.47 9.20 3it5B1 GLN 163 HA -0.06 0.05 0.25 -0.75 4.36 3.85 3it5B1 GLN 163 HB2 0.01 0.06 0.17 -0.04 2.15 2.35 3it5B1 GLN 163 HB3 0.07 -0.05 0.10 -0.04 2.02 2.10 3it5B1 GLN 163 HG2 0.26 -0.06 0.03 -0.04 2.40 2.58 3it5B1 GLN 163 HG3 0.27 0.10 0.07 -0.04 2.39 2.79 3it5B1 GLN 163 HE21 0.04 0.02 -0.30 -0.04 6.97 6.68 3it5B1 GLN 163 HE22 0.05 0.63 0.01 -0.04 7.69 8.34 3it5B1 SER 164 H -0.11 0.01 -0.20 -0.55 8.46 7.62 3it5B1 SER 164 HA -0.03 0.19 0.72 -0.75 4.49 4.61 3it5B1 SER 164 HB2 -0.05 0.03 0.02 -0.04 3.95 3.91 3it5B1 SER 164 HB3 -0.06 0.02 0.06 -0.04 3.93 3.90 3it5B1 ALA 165 H -0.09 0.01 -0.08 -0.55 8.40 7.69 3it5B1 ALA 165 HA -0.03 0.19 0.65 -0.75 4.34 4.40 3it5B1 ALA 165 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 3it5B1 GLY 166 H -0.21 0.49 0.01 -0.55 8.43 8.16 3it5B1 GLY 166 HA2 -0.14 0.05 0.22 -0.51 4.01 3.63 3it5B1 GLY 166 HA3 0.01 0.08 0.47 -0.51 4.01 4.06 3it5B1 THR 167 H -0.14 0.00 -0.07 -0.55 8.28 7.52 3it5B1 THR 167 HA -0.08 0.17 0.74 -0.75 4.39 4.47 3it5B1 THR 167 HB -0.34 0.07 -0.05 -0.04 4.32 3.95 3it5B1 THR 167 HG23 -0.03 0.03 -0.10 -0.04 1.22 1.08 3it5B1 THR 168 H -0.13 0.18 0.18 -0.55 8.28 7.96 3it5B1 THR 168 HA 0.12 0.20 0.96 -0.75 4.39 4.91 3it5B1 THR 168 HB -0.08 -0.04 0.12 -0.04 4.32 4.28 3it5B1 THR 168 HG23 -0.18 0.00 -0.19 -0.04 1.22 0.81 3it5B1 HIS 169 H 0.25 0.83 0.35 -0.55 8.41 9.30 3it5B1 HIS 169 HA 0.05 0.10 0.86 -0.75 4.63 4.89 3it5B1 HIS 169 HB2 -0.01 -0.05 0.18 -0.04 3.26 3.34 3it5B1 HIS 169 HB3 -0.03 0.10 0.01 -0.04 3.20 3.24 3it5B1 HIS 169 HD2 0.17 0.12 -0.03 -0.04 6.97 7.19 3it5B1 HIS 169 HE1 0.11 -0.02 -0.05 -0.04 7.75 7.75 3it5B1 CYS 170 H 0.10 0.13 0.18 -0.55 8.50 8.36 3it5B1 CYS 170 HA 0.10 0.15 0.60 -0.75 4.58 4.68 3it5B1 CYS 170 HB2 0.08 0.06 0.08 -0.04 2.97 3.15 3it5B1 CYS 170 HB3 0.10 -0.04 0.20 -0.04 2.97 3.19 3it5B1 ALA 171 H 0.14 0.11 0.16 -0.55 8.40 8.26 3it5B1 ALA 171 HA 0.05 0.15 0.50 -0.75 4.34 4.28 3it5B1 ALA 171 HB3 -0.19 0.00 0.10 -0.04 1.41 1.28 3it5B1 PHE 172 H -0.27 0.78 0.28 -0.55 8.34 8.58 3it5B1 PHE 172 HA 0.03 -0.03 0.21 -0.75 4.62 4.08 3it5B1 PHE 172 HB2 -0.05 0.11 -0.10 -0.04 3.15 3.07 3it5B1 PHE 172 HB3 -0.10 -0.02 0.14 -0.04 3.06 3.03 3it5B1 PHE 172 HD2 -0.31 0.03 -0.12 -0.04 7.28 6.83 3it5B1 PHE 172 HE2 -0.81 -0.03 -0.05 -0.04 7.38 6.45 3it5B1 PHE 172 HZ -0.43 -0.04 0.01 -0.04 7.32 6.82 3it5B1 ARG 173 H 0.11 0.27 -0.36 -0.55 8.46 7.92 3it5B1 ARG 173 HA 0.10 0.15 0.82 -0.75 4.34 4.66 3it5B1 ARG 173 HB2 0.10 0.06 -0.04 -0.04 1.90 1.98 3it5B1 ARG 173 HB3 0.09 -0.03 0.05 -0.04 1.80 1.87 3it5B1 ARG 173 HG2 0.08 -0.00 -0.12 -0.04 1.67 1.59 3it5B1 ARG 173 HG3 0.11 0.25 -0.39 -0.04 1.67 1.60 3it5B1 ARG 173 HD2 0.08 -0.12 -0.01 -0.04 3.22 3.13 3it5B1 ARG 173 HD3 0.06 -0.03 0.00 -0.04 3.22 3.21 3it5B1 PRO 174 HA 0.10 0.12 0.08 -0.51 4.44 4.23 3it5B1 PRO 174 HB2 0.12 -0.04 -0.00 -0.04 2.28 2.31 3it5B1 PRO 174 HB3 0.13 0.02 -0.08 -0.04 2.02 2.05 3it5B1 PRO 174 HG2 0.07 -0.01 0.04 -0.04 2.03 2.09 3it5B1 PRO 174 HG3 0.04 0.09 -0.00 -0.04 2.03 2.11 3it5B1 PRO 174 HD2 0.08 0.06 0.16 -0.04 3.68 3.93 3it5B1 PRO 174 HD3 0.06 0.17 0.18 -0.04 3.65 4.02 3it5B1 LEU 175 H 0.14 0.72 0.29 -0.55 8.37 8.98 3it5B1 LEU 175 HA -0.01 0.09 0.91 -0.75 4.35 4.59 3it5B1 LEU 175 HB2 -0.10 0.12 0.07 -0.04 1.64 1.68 3it5B1 LEU 175 HB3 0.20 -0.07 0.17 -0.04 1.64 1.91 3it5B1 LEU 175 HG -0.54 0.06 -0.15 -0.04 1.64 0.97 3it5B1 LEU 175 HD13 -0.97 -0.02 0.00 -0.04 0.93 -0.10 3it5B1 LEU 175 HD23 -1.08 -0.02 -0.07 -0.04 0.89 -0.32 3it5B1 TYR 176 H 0.22 0.14 0.04 -0.55 8.29 8.14 3it5B1 TYR 176 HA 0.18 0.10 0.32 -0.75 4.56 4.41 3it5B1 TYR 176 HB2 0.08 0.01 -0.02 -0.04 3.06 3.09 3it5B1 TYR 176 HB3 0.09 -0.02 0.02 -0.04 2.98 3.03 3it5B1 TYR 176 HD2 0.03 -0.02 -0.26 -0.04 7.15 6.86 3it5B1 TYR 176 HE2 -0.05 0.12 -0.12 -0.04 6.85 6.75 3it5B1 ASN 177 H -0.59 0.35 0.15 -0.55 8.53 7.90 3it5B1 ASN 177 HA -0.22 0.22 0.97 -0.75 4.76 4.98 3it5B1 ASN 177 HB2 -0.80 0.05 -0.00 -0.04 2.88 2.09 3it5B1 ASN 177 HB3 -0.49 0.10 0.22 -0.04 2.79 2.57 3it5B1 ASN 177 HD21 -0.44 0.03 -0.02 -0.04 7.03 6.55 3it5B1 ASN 177 HD22 -0.65 0.21 -0.41 -0.04 7.74 6.84 3it5B1 PRO 178 HA -0.05 0.10 0.56 -0.51 4.44 4.54 3it5B1 PRO 178 HB2 -0.01 0.04 0.01 -0.04 2.28 2.28 3it5B1 PRO 178 HB3 0.17 -0.00 0.02 -0.04 2.02 2.17 3it5B1 PRO 178 HG2 -0.15 0.06 -0.00 -0.04 2.03 1.90 3it5B1 PRO 178 HG3 -0.10 0.01 0.04 -0.04 2.03 1.93 3it5B1 PRO 178 HD2 -0.16 0.11 0.25 -0.04 3.68 3.84 3it5B1 PRO 178 HD3 -0.04 0.37 0.16 -0.04 3.65 4.10 3it5B1 GLY 179 H -0.20 0.03 -0.26 -0.55 8.43 7.46 3it5B1 GLY 179 HA2 -0.13 0.01 0.25 -0.51 4.01 3.62 3it5B1 GLY 179 HA3 -0.09 0.18 0.76 -0.51 4.01 4.35 3it5B1 LEU 180 H -0.06 0.12 0.10 -0.55 8.37 7.99 3it5B1 LEU 180 HA -0.06 0.11 0.58 -0.75 4.35 4.23 3it5B1 LEU 180 HB2 -0.04 -0.06 0.06 -0.04 1.64 1.56 3it5B1 LEU 180 HB3 -0.04 0.23 -0.07 -0.04 1.64 1.71 3it5B1 LEU 180 HG -0.03 -0.13 -0.01 -0.04 1.64 1.42 3it5B1 LEU 180 HD13 -0.01 0.00 0.02 -0.04 0.93 0.91 3it5B1 LEU 180 HD23 -0.02 0.02 -0.33 -0.04 0.89 0.52 3it5B1 ALA 181 H -0.08 0.22 0.05 -0.55 8.40 8.05 3it5B1 ALA 181 HA -0.06 0.12 0.39 -0.75 4.34 4.04 3it5B1 ALA 181 HB3 -0.08 0.04 -0.07 -0.04 1.41 1.26