============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 2 1.000 51.613 78.501 77.486 -99.200 -91.000 PHE 24 1.000 47.366 65.727 61.755 -99.200 -91.000 HIS 26 0.900 49.734 74.650 67.772 -99.200 -91.000 PHE 27 1.000 44.336 71.872 69.121 -99.200 -91.000 TRP 32 1.040 38.565 62.834 66.894 -99.200 -91.000 TRP6 32 1.020 37.990 60.659 66.160 -99.200 -91.000 PHE 35 1.000 35.436 60.900 53.544 -99.200 -91.000 TRP 48 1.040 46.616 57.864 55.676 -99.200 -91.000 TRP6 48 1.020 48.193 57.349 53.998 -99.200 -91.000 PHE 57 1.000 33.505 63.719 62.946 -99.200 -91.000 HIS 65 0.900 23.017 60.817 46.706 -99.200 -91.000 TYR 69 0.840 25.174 54.722 53.446 -99.200 -91.000 PHE 71 1.000 34.787 59.070 48.188 -99.200 -91.000 HIS 78 0.900 43.375 54.869 48.050 -99.200 -91.000 TYR 79 0.840 43.528 58.018 51.444 -99.200 -91.000 PHE 103 1.000 11.189 60.944 51.175 -99.200 -91.000 PHE 105 1.000 13.967 65.552 53.753 -99.200 -91.000 TYR 106 0.840 11.731 66.435 49.567 -99.200 -91.000 HIS 110 0.900 18.515 72.777 55.443 -99.200 -91.000 TRP 132 1.040 35.407 70.415 64.599 -99.200 -91.000 TRP6 132 1.020 33.656 69.724 63.170 -99.200 -91.000 PHE 157 1.000 28.444 71.357 67.314 -99.200 -91.000 TYR 165 0.840 40.973 76.136 70.946 -99.200 -91.000 PHE 167 1.000 43.457 73.860 63.590 -99.200 -91.000 TRP 179 1.040 36.436 68.102 41.744 -99.200 -91.000 TRP6 179 1.020 36.204 65.761 41.509 -99.200 -91.000 TYR 181 0.840 45.494 67.125 46.780 -99.200 -91.000 TYR 189 0.840 36.449 60.501 40.755 -99.200 -91.000 HIS 193 0.900 32.344 64.405 43.368 -99.200 -91.000 TYR 197 0.840 24.273 63.811 42.276 -99.200 -91.000 HIS 214 0.900 27.798 78.368 43.989 -99.200 -91.000 TRP 220 1.040 19.191 70.916 52.461 -99.200 -91.000 TRP6 220 1.020 21.324 71.563 53.227 -99.200 -91.000 TRP 221 1.040 15.427 71.077 44.570 -99.200 -91.000 TRP6 221 1.020 16.316 69.012 45.303 -99.200 -91.000 TRP 222 1.040 12.978 71.916 50.075 -99.200 -91.000 TRP6 222 1.020 14.576 70.176 50.006 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2goyB1 PRO 27 HA -0.38 -0.12 0.21 -0.51 4.44 3.64 2goyB1 PRO 27 HB2 -0.29 0.04 -0.06 -0.04 2.28 1.93 2goyB1 PRO 27 HB3 -0.53 -0.09 0.07 -0.04 2.02 1.44 2goyB1 PRO 27 HG2 -0.21 -0.02 0.03 -0.04 2.03 1.78 2goyB1 PRO 27 HG3 -0.23 -0.04 0.05 -0.04 2.03 1.77 2goyB1 PRO 27 HD2 -0.24 0.04 0.07 -0.04 3.68 3.51 2goyB1 PRO 27 HD3 -0.17 0.00 0.06 -0.04 3.65 3.50 2goyB1 PHE 28 H -0.97 0.03 0.09 -0.55 8.34 6.94 2goyB1 PHE 28 HA -0.03 0.11 0.47 -0.75 4.62 4.42 2goyB1 PHE 28 HB2 0.01 0.01 0.03 -0.04 3.15 3.15 2goyB1 PHE 28 HB3 0.00 0.03 0.11 -0.04 3.06 3.16 2goyB1 PHE 28 HD2 -0.01 0.03 -0.04 -0.04 7.28 7.22 2goyB1 PHE 28 HE2 -0.01 0.00 0.00 -0.04 7.38 7.34 2goyB1 PHE 28 HZ -0.01 -0.00 0.01 -0.04 7.32 7.28 2goyB1 ASP 29 H 0.16 0.31 0.25 -0.55 8.40 8.57 2goyB1 ASP 29 HA 0.16 0.09 0.60 -0.75 4.63 4.72 2goyB1 ASP 29 HB2 0.15 -0.09 0.11 -0.04 2.71 2.83 2goyB1 ASP 29 HB3 0.23 0.19 -0.20 -0.04 2.70 2.88 2goyB1 LEU 30 H 0.07 0.14 0.19 -0.55 8.37 8.22 2goyB1 LEU 30 HA 0.05 0.34 0.99 -0.75 4.35 4.97 2goyB1 LEU 30 HB2 0.03 0.07 0.13 -0.04 1.64 1.82 2goyB1 LEU 30 HB3 0.02 0.09 -0.01 -0.04 1.64 1.70 2goyB1 LEU 30 HG 0.03 -0.28 -0.04 -0.04 1.64 1.31 2goyB1 LEU 30 HD13 0.01 0.04 -0.00 -0.04 0.93 0.94 2goyB1 LEU 30 HD23 0.05 0.01 0.11 -0.04 0.89 1.02 2goyB1 PRO 31 HA 0.04 0.08 0.39 -0.51 4.44 4.44 2goyB1 PRO 31 HB2 0.03 0.05 0.09 -0.04 2.28 2.41 2goyB1 PRO 31 HB3 0.07 0.08 0.10 -0.04 2.02 2.23 2goyB1 PRO 31 HG2 0.03 0.03 -0.03 -0.04 2.03 2.02 2goyB1 PRO 31 HG3 0.04 0.10 0.06 -0.04 2.03 2.19 2goyB1 PRO 31 HD2 0.04 0.10 0.24 -0.04 3.68 4.02 2goyB1 PRO 31 HD3 0.07 0.23 0.19 -0.04 3.65 4.10 2goyB1 ALA 32 H 0.03 0.08 -0.84 -0.55 8.40 7.12 2goyB1 ALA 32 HA 0.02 0.15 0.51 -0.75 4.34 4.26 2goyB1 ALA 32 HB3 0.02 0.04 0.03 -0.04 1.41 1.45 2goyB1 LEU 33 H 0.03 0.59 -0.06 -0.55 8.37 8.38 2goyB1 LEU 33 HA 0.04 0.06 0.44 -0.75 4.35 4.13 2goyB1 LEU 33 HB2 0.04 0.03 0.14 -0.04 1.64 1.81 2goyB1 LEU 33 HB3 -0.00 0.05 0.05 -0.04 1.64 1.69 2goyB1 LEU 33 HG 0.01 -0.03 -0.21 -0.04 1.64 1.37 2goyB1 LEU 33 HD13 0.07 -0.01 0.04 -0.04 0.93 0.98 2goyB1 LEU 33 HD23 -0.17 0.02 -0.08 -0.04 0.89 0.63 2goyB1 ALA 34 H 0.00 0.24 -0.48 -0.55 8.40 7.62 2goyB1 ALA 34 HA -0.02 0.03 0.36 -0.75 4.34 3.96 2goyB1 ALA 34 HB3 -0.02 0.09 0.04 -0.04 1.41 1.48 2goyB1 SER 35 H 0.01 0.29 -0.60 -0.55 8.46 7.61 2goyB1 SER 35 HA 0.01 0.10 0.64 -0.75 4.49 4.49 2goyB1 SER 35 HB2 0.01 -0.03 0.09 -0.04 3.95 3.99 2goyB1 SER 35 HB3 0.02 0.22 0.19 -0.04 3.93 4.32 2goyB1 SER 36 H 0.02 0.23 -0.13 -0.55 8.46 8.03 2goyB1 SER 36 HA 0.02 0.06 0.47 -0.75 4.49 4.29 2goyB1 SER 36 HB2 0.03 -0.01 0.11 -0.04 3.95 4.03 2goyB1 SER 36 HB3 0.04 0.13 0.29 -0.04 3.93 4.35 2goyB1 LEU 37 H 0.03 0.59 0.04 -0.55 8.37 8.49 2goyB1 LEU 37 HA 0.04 0.00 0.36 -0.75 4.35 3.99 2goyB1 LEU 37 HB2 0.05 0.05 -0.01 -0.04 1.64 1.70 2goyB1 LEU 37 HB3 0.06 -0.00 -0.00 -0.04 1.64 1.66 2goyB1 LEU 37 HG 0.07 -0.05 -0.06 -0.04 1.64 1.56 2goyB1 LEU 37 HD13 0.06 0.08 -0.01 -0.04 0.93 1.02 2goyB1 LEU 37 HD23 0.15 0.00 -0.08 -0.04 0.89 0.92 2goyB1 ALA 38 H 0.02 0.15 -0.91 -0.55 8.40 7.12 2goyB1 ALA 38 HA 0.01 -0.07 0.33 -0.75 4.34 3.85 2goyB1 ALA 38 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 2goyB1 ASP 39 H 0.02 0.16 -0.14 -0.55 8.40 7.88 2goyB1 ASP 39 HA 0.01 0.18 0.79 -0.75 4.63 4.86 2goyB1 ASP 39 HB2 0.02 -0.00 -0.01 -0.04 2.71 2.67 2goyB1 ASP 39 HB3 0.01 -0.03 0.09 -0.04 2.70 2.73 2goyB1 LYS 40 H 0.02 0.11 -0.20 -0.55 8.42 7.80 2goyB1 LYS 40 HA 0.02 -0.02 0.41 -0.75 4.32 3.97 2goyB1 LYS 40 HB2 0.03 0.08 0.07 -0.04 1.87 2.00 2goyB1 LYS 40 HB3 0.03 -0.11 0.08 -0.04 1.79 1.75 2goyB1 LYS 40 HG2 0.02 -0.02 0.01 -0.04 1.46 1.44 2goyB1 LYS 40 HG3 0.03 0.10 0.02 -0.04 1.46 1.56 2goyB1 LYS 40 HD2 0.03 -0.04 0.01 -0.04 1.69 1.64 2goyB1 LYS 40 HD3 0.03 0.02 -0.03 -0.04 1.68 1.65 2goyB1 LYS 40 HE2 0.04 -0.00 -0.11 -0.04 2.99 2.87 2goyB1 LYS 40 HE3 0.04 -0.04 -0.10 -0.04 2.99 2.85 2goyB1 SER 41 H 0.02 0.03 0.18 -0.55 8.46 8.14 2goyB1 SER 41 HA 0.01 0.19 0.43 -0.75 4.49 4.37 2goyB1 SER 41 HB2 0.02 0.03 0.14 -0.04 3.95 4.10 2goyB1 SER 41 HB3 0.02 0.08 0.17 -0.04 3.93 4.16 2goyB1 PRO 42 HA -0.01 0.16 0.46 -0.51 4.44 4.54 2goyB1 PRO 42 HB2 -0.05 -0.01 -0.02 -0.04 2.28 2.16 2goyB1 PRO 42 HB3 -0.05 -0.08 -0.20 -0.04 2.02 1.66 2goyB1 PRO 42 HG2 -0.05 -0.01 0.00 -0.04 2.03 1.93 2goyB1 PRO 42 HG3 -0.02 0.31 0.06 -0.04 2.03 2.33 2goyB1 PRO 42 HD2 -0.00 0.05 0.19 -0.04 3.68 3.88 2goyB1 PRO 42 HD3 0.00 0.20 0.22 -0.04 3.65 4.03 2goyB1 GLN 43 H 0.01 0.15 -0.16 -0.55 8.47 7.93 2goyB1 GLN 43 HA 0.02 0.11 0.32 -0.75 4.36 4.05 2goyB1 GLN 43 HB2 0.03 -0.04 0.01 -0.04 2.15 2.11 2goyB1 GLN 43 HB3 0.03 0.09 -0.04 -0.04 2.02 2.06 2goyB1 GLN 43 HG2 0.07 0.10 -0.01 -0.04 2.40 2.53 2goyB1 GLN 43 HG3 0.04 -0.01 -0.01 -0.04 2.39 2.37 2goyB1 GLN 43 HE21 0.18 0.00 -0.01 -0.04 6.97 7.10 2goyB1 GLN 43 HE22 0.20 0.08 -0.02 -0.04 7.69 7.91 2goyB1 ASP 44 H 0.02 0.12 -0.40 -0.55 8.40 7.60 2goyB1 ASP 44 HA 0.03 0.08 0.43 -0.75 4.63 4.41 2goyB1 ASP 44 HB2 0.02 0.17 0.07 -0.04 2.71 2.93 2goyB1 ASP 44 HB3 0.03 0.02 -0.06 -0.04 2.70 2.65 2goyB1 ILE 45 H 0.02 0.51 -0.16 -0.55 8.25 8.07 2goyB1 ILE 45 HA 0.05 -0.01 0.33 -0.75 4.18 3.79 2goyB1 ILE 45 HB 0.01 0.08 0.10 -0.04 1.89 2.04 2goyB1 ILE 45 HG12 0.05 -0.10 -0.02 -0.04 1.49 1.38 2goyB1 ILE 45 HG13 0.03 0.31 -0.07 -0.04 1.21 1.43 2goyB1 ILE 45 HG23 0.14 -0.03 -0.07 -0.04 0.93 0.93 2goyB1 ILE 45 HD13 0.03 0.05 -0.05 -0.04 0.88 0.87 2goyB1 LEU 46 H -0.01 0.37 -0.53 -0.55 8.37 7.65 2goyB1 LEU 46 HA -0.22 0.04 0.51 -0.75 4.35 3.92 2goyB1 LEU 46 HB2 0.05 0.12 0.10 -0.04 1.64 1.86 2goyB1 LEU 46 HB3 0.20 0.02 -0.08 -0.04 1.64 1.74 2goyB1 LEU 46 HG -0.06 -0.00 -0.07 -0.04 1.64 1.47 2goyB1 LEU 46 HD13 0.03 -0.02 -0.16 -0.04 0.93 0.74 2goyB1 LEU 46 HD23 -0.16 -0.00 -0.04 -0.04 0.89 0.64 2goyB1 LYS 47 H 0.05 0.46 -0.05 -0.55 8.42 8.33 2goyB1 LYS 47 HA 0.14 0.05 0.39 -0.75 4.32 4.15 2goyB1 LYS 47 HB2 0.04 0.06 0.21 -0.04 1.87 2.14 2goyB1 LYS 47 HB3 0.04 -0.02 0.02 -0.04 1.79 1.78 2goyB1 LYS 47 HG2 0.01 0.00 0.03 -0.04 1.46 1.46 2goyB1 LYS 47 HG3 0.03 0.27 0.09 -0.04 1.46 1.81 2goyB1 LYS 47 HD2 0.02 -0.07 -0.01 -0.04 1.69 1.58 2goyB1 LYS 47 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 2goyB1 LYS 47 HE2 -0.02 0.06 -0.04 -0.04 2.99 2.95 2goyB1 LYS 47 HE3 0.01 -0.07 -0.10 -0.04 2.99 2.78 2goyB1 ALA 48 H 0.04 0.74 -0.07 -0.55 8.40 8.56 2goyB1 ALA 48 HA 0.14 0.00 0.31 -0.75 4.34 4.04 2goyB1 ALA 48 HB3 0.07 0.02 0.03 -0.04 1.41 1.48 2goyB1 ALA 49 H -0.23 0.47 -0.34 -0.55 8.40 7.75 2goyB1 ALA 49 HA -0.31 -0.03 0.36 -0.75 4.34 3.60 2goyB1 ALA 49 HB3 -1.27 0.02 0.08 -0.04 1.41 0.20 2goyB1 PHE 50 H -0.03 0.88 -0.03 -0.55 8.34 8.61 2goyB1 PHE 50 HA -0.00 0.02 0.36 -0.75 4.62 4.24 2goyB1 PHE 50 HB2 -0.05 0.09 0.16 -0.04 3.15 3.30 2goyB1 PHE 50 HB3 -0.04 -0.06 -0.04 -0.04 3.06 2.88 2goyB1 PHE 50 HD2 -0.07 -0.01 -0.18 -0.04 7.28 6.98 2goyB1 PHE 50 HE2 -0.09 -0.05 -0.03 -0.04 7.38 7.17 2goyB1 PHE 50 HZ -0.09 -0.01 -0.03 -0.04 7.32 7.15 2goyB1 GLU 51 H 0.17 0.56 -0.40 -0.55 8.60 8.39 2goyB1 GLU 51 HA 0.06 -0.01 0.44 -0.75 4.29 4.03 2goyB1 GLU 51 HB2 0.27 0.20 0.20 -0.04 2.09 2.72 2goyB1 GLU 51 HB3 -0.00 -0.06 -0.02 -0.04 1.99 1.86 2goyB1 GLU 51 HG2 0.03 -0.06 -0.01 -0.04 2.34 2.26 2goyB1 GLU 51 HG3 0.09 0.17 -0.04 -0.04 2.34 2.52 2goyB1 HIS 52 H 0.46 0.39 0.01 -0.55 8.41 8.73 2goyB1 HIS 52 HA -0.17 0.09 0.51 -0.75 4.63 4.31 2goyB1 HIS 52 HB2 0.02 0.00 0.11 -0.04 3.26 3.35 2goyB1 HIS 52 HB3 -0.60 0.02 0.01 -0.04 3.20 2.58 2goyB1 HIS 52 HD2 -0.08 0.03 -0.08 -0.04 6.97 6.80 2goyB1 HIS 52 HE1 0.05 -0.08 0.00 -0.04 7.75 7.68 2goyB1 PHE 53 H 0.34 0.56 -0.01 -0.55 8.34 8.68 2goyB1 PHE 53 HA 0.07 0.22 0.91 -0.75 4.62 5.06 2goyB1 PHE 53 HB2 0.01 0.06 -0.03 -0.04 3.15 3.15 2goyB1 PHE 53 HB3 0.09 -0.07 0.01 -0.04 3.06 3.04 2goyB1 PHE 53 HD2 0.12 0.10 -0.01 -0.04 7.28 7.45 2goyB1 PHE 53 HE2 0.14 -0.00 -0.11 -0.04 7.38 7.36 2goyB1 PHE 53 HZ -0.50 -0.05 -0.10 -0.04 7.32 6.63 2goyB1 GLY 54 H 0.15 0.39 -0.19 -0.55 8.43 8.23 2goyB1 GLY 54 HA2 0.19 0.24 0.42 -0.51 4.01 4.35 2goyB1 GLY 54 HA3 0.09 -0.03 0.35 -0.51 4.01 3.91 2goyB1 ASP 55 H 0.06 0.13 0.16 -0.55 8.40 8.21 2goyB1 ASP 55 HA 0.08 0.05 0.33 -0.75 4.63 4.33 2goyB1 ASP 55 HB2 0.00 -0.01 0.08 -0.04 2.71 2.74 2goyB1 ASP 55 HB3 -0.04 0.07 0.12 -0.04 2.70 2.81 2goyB1 GLU 56 H 0.08 0.33 -0.78 -0.55 8.60 7.68 2goyB1 GLU 56 HA 0.02 0.10 0.68 -0.75 4.29 4.33 2goyB1 GLU 56 HB2 0.16 0.41 0.16 -0.04 2.09 2.77 2goyB1 GLU 56 HB3 0.22 -0.15 0.08 -0.04 1.99 2.10 2goyB1 GLU 56 HG2 0.15 0.01 0.06 -0.04 2.34 2.51 2goyB1 GLU 56 HG3 0.09 -0.06 -0.04 -0.04 2.34 2.29 2goyB1 LEU 57 H -0.00 0.60 -0.13 -0.55 8.37 8.28 2goyB1 LEU 57 HA 0.07 0.10 0.50 -0.75 4.35 4.27 2goyB1 LEU 57 HB2 -0.16 -0.05 -0.11 -0.04 1.64 1.28 2goyB1 LEU 57 HB3 -0.41 0.08 0.02 -0.04 1.64 1.29 2goyB1 LEU 57 HG -0.28 0.00 -0.47 -0.04 1.64 0.85 2goyB1 LEU 57 HD13 -0.09 0.00 -0.27 -0.04 0.93 0.52 2goyB1 LEU 57 HD23 -0.89 -0.04 -0.18 -0.04 0.89 -0.26 2goyB1 TRP 58 H 0.41 0.37 0.39 -0.55 7.97 8.59 2goyB1 TRP 58 HA 0.15 0.28 0.76 -0.75 4.62 5.06 2goyB1 TRP 58 HB2 0.21 -0.00 0.14 -0.04 3.23 3.54 2goyB1 TRP 58 HB3 0.41 -0.09 -0.12 -0.04 3.23 3.39 2goyB1 TRP 58 HD1 0.04 0.14 0.13 -0.04 7.22 7.49 2goyB1 TRP 58 HE1 0.01 0.03 0.03 -0.04 10.20 10.23 2goyB1 TRP 58 HE3 0.37 -0.10 -0.30 -0.04 7.59 7.51 2goyB1 TRP 58 HZ2 0.02 0.01 -0.01 -0.04 7.44 7.41 2goyB1 TRP 58 HZ3 0.16 0.05 -0.21 -0.04 7.13 7.09 2goyB1 TRP 58 HH2 0.05 0.00 -0.02 -0.04 7.19 7.18 2goyB1 ILE 59 H 0.32 0.59 0.39 -0.55 8.25 8.99 2goyB1 ILE 59 HA 0.13 0.14 0.98 -0.75 4.18 4.68 2goyB1 ILE 59 HB 0.08 -0.01 0.11 -0.04 1.89 2.03 2goyB1 ILE 59 HG12 0.02 0.25 -0.05 -0.04 1.49 1.66 2goyB1 ILE 59 HG13 0.03 -0.04 -0.11 -0.04 1.21 1.05 2goyB1 ILE 59 HG23 -0.02 -0.03 -0.27 -0.04 0.93 0.56 2goyB1 ILE 59 HD13 -0.09 -0.01 -0.18 -0.04 0.88 0.55 2goyB1 SER 60 H 0.06 0.68 0.35 -0.55 8.46 9.00 2goyB1 SER 60 HA -0.81 0.19 0.74 -0.75 4.49 3.86 2goyB1 SER 60 HB2 0.38 0.07 0.03 -0.04 3.95 4.39 2goyB1 SER 60 HB3 -0.07 -0.15 0.22 -0.04 3.93 3.89 2goyB1 PHE 61 H -0.20 0.90 0.38 -0.55 8.34 8.87 2goyB1 PHE 61 HA -0.12 0.03 0.93 -0.75 4.62 4.70 2goyB1 PHE 61 HB2 -0.11 0.07 -0.15 -0.04 3.15 2.92 2goyB1 PHE 61 HB3 -0.12 0.13 0.02 -0.04 3.06 3.04 2goyB1 PHE 61 HD2 -0.12 0.04 -0.08 -0.04 7.28 7.07 2goyB1 PHE 61 HE2 -0.23 0.06 -0.07 -0.04 7.38 7.10 2goyB1 PHE 61 HZ -1.13 0.07 -0.13 -0.04 7.32 6.10 2goyB1 SER 62 H -0.01 0.09 0.08 -0.55 8.46 8.07 2goyB1 SER 62 HA -0.29 0.27 0.77 -0.75 4.49 4.49 2goyB1 SER 62 HB2 -0.08 0.10 0.16 -0.04 3.95 4.09 2goyB1 SER 62 HB3 -0.05 0.02 0.03 -0.04 3.93 3.89 2goyB1 GLY 63 H -1.96 0.13 -0.32 -0.55 8.43 5.73 2goyB1 GLY 63 HA2 -0.87 0.05 0.24 -0.51 4.01 2.92 2goyB1 GLY 63 HA3 -0.37 0.09 0.38 -0.51 4.01 3.60 2goyB1 ALA 64 H 0.08 -0.12 -0.38 -0.55 8.40 7.43 2goyB1 ALA 64 HA 0.28 0.27 0.87 -0.75 4.34 5.01 2goyB1 ALA 64 HB3 0.13 0.03 0.11 -0.04 1.41 1.64 2goyB1 GLU 65 H 0.26 0.28 0.16 -0.55 8.60 8.76 2goyB1 GLU 65 HA -0.04 0.17 0.45 -0.75 4.29 4.12 2goyB1 GLU 65 HB2 -0.41 0.05 0.12 -0.04 2.09 1.81 2goyB1 GLU 65 HB3 0.12 0.13 0.16 -0.04 1.99 2.35 2goyB1 GLU 65 HG2 -0.05 -0.02 -0.27 -0.04 2.34 1.96 2goyB1 GLU 65 HG3 0.05 0.04 -0.01 -0.04 2.34 2.38 2goyB1 ASP 66 H 0.14 -0.00 -0.58 -0.55 8.40 7.41 2goyB1 ASP 66 HA -0.02 0.15 0.46 -0.75 4.63 4.46 2goyB1 ASP 66 HB2 0.04 0.04 0.18 -0.04 2.71 2.93 2goyB1 ASP 66 HB3 0.04 0.08 0.08 -0.04 2.70 2.86 2goyB1 VAL 67 H 0.17 0.34 -0.70 -0.55 8.24 7.50 2goyB1 VAL 67 HA -0.22 -0.00 0.28 -0.75 4.13 3.43 2goyB1 VAL 67 HB 0.49 0.03 0.05 -0.04 2.12 2.64 2goyB1 VAL 67 HG13 0.07 0.03 -0.08 -0.04 0.97 0.95 2goyB1 VAL 67 HG23 0.10 0.06 -0.04 -0.04 0.95 1.04 2goyB1 VAL 68 H -0.11 0.34 -0.49 -0.55 8.24 7.42 2goyB1 VAL 68 HA -0.12 0.11 0.36 -0.75 4.13 3.72 2goyB1 VAL 68 HB -0.25 -0.04 0.06 -0.04 2.12 1.85 2goyB1 VAL 68 HG13 -0.86 -0.00 -0.11 -0.04 0.97 -0.04 2goyB1 VAL 68 HG23 -0.25 0.05 0.10 -0.04 0.95 0.80 2goyB1 LEU 69 H -0.13 0.32 -0.13 -0.55 8.37 7.89 2goyB1 LEU 69 HA -0.12 0.00 0.35 -0.75 4.35 3.82 2goyB1 LEU 69 HB2 -0.09 -0.09 0.06 -0.04 1.64 1.48 2goyB1 LEU 69 HB3 -0.08 0.15 0.11 -0.04 1.64 1.78 2goyB1 LEU 69 HG -0.07 0.06 -0.38 -0.04 1.64 1.20 2goyB1 LEU 69 HD13 -0.08 -0.02 -0.05 -0.04 0.93 0.74 2goyB1 LEU 69 HD23 -0.08 0.03 -0.29 -0.04 0.89 0.51 2goyB1 VAL 70 H -0.21 0.21 -0.28 -0.55 8.24 7.41 2goyB1 VAL 70 HA -0.18 0.04 0.28 -0.75 4.13 3.52 2goyB1 VAL 70 HB -0.53 0.15 0.09 -0.04 2.12 1.78 2goyB1 VAL 70 HG13 -0.69 0.02 -0.20 -0.04 0.97 0.06 2goyB1 VAL 70 HG23 -0.69 -0.02 -0.09 -0.04 0.95 0.11 2goyB1 ASP 71 H -0.17 0.47 -0.19 -0.55 8.40 7.95 2goyB1 ASP 71 HA -0.10 0.08 0.31 -0.75 4.63 4.17 2goyB1 ASP 71 HB2 0.14 0.04 0.08 -0.04 2.71 2.92 2goyB1 ASP 71 HB3 0.16 0.03 0.11 -0.04 2.70 2.96 2goyB1 MET 72 H -0.01 0.53 -0.15 -0.55 8.47 8.29 2goyB1 MET 72 HA 0.12 0.03 0.37 -0.75 4.52 4.29 2goyB1 MET 72 HB2 -0.03 0.06 0.12 -0.04 2.15 2.25 2goyB1 MET 72 HB3 0.02 -0.08 -0.07 -0.04 2.03 1.85 2goyB1 MET 72 HG2 0.04 -0.03 -0.02 -0.04 2.63 2.58 2goyB1 MET 72 HG3 -0.17 0.23 0.03 -0.04 2.56 2.60 2goyB1 MET 72 HE3 -0.42 -0.00 -0.05 -0.04 2.10 1.58 2goyB1 ALA 73 H 0.03 0.67 -0.02 -0.55 8.40 8.54 2goyB1 ALA 73 HA 0.25 -0.04 0.37 -0.75 4.34 4.17 2goyB1 ALA 73 HB3 0.15 0.00 0.03 -0.04 1.41 1.55 2goyB1 TRP 74 H 0.16 0.64 -0.23 -0.55 7.97 8.00 2goyB1 TRP 74 HA -0.08 0.19 0.29 -0.75 4.62 4.27 2goyB1 TRP 74 HB2 -0.22 -0.05 0.01 -0.04 3.23 2.92 2goyB1 TRP 74 HB3 -0.16 0.05 0.02 -0.04 3.23 3.10 2goyB1 TRP 74 HD1 -0.04 -0.01 -0.11 -0.04 7.22 7.02 2goyB1 TRP 74 HE1 0.02 0.17 -0.01 -0.04 10.20 10.34 2goyB1 TRP 74 HE3 0.15 0.05 -0.29 -0.04 7.59 7.45 2goyB1 TRP 74 HZ2 0.00 0.05 0.07 -0.04 7.44 7.52 2goyB1 TRP 74 HZ3 0.06 -0.05 -0.05 -0.04 7.13 7.04 2goyB1 TRP 74 HH2 -0.02 -0.05 0.01 -0.04 7.19 7.09 2goyB1 LYS 75 H 0.19 0.42 -0.31 -0.55 8.42 8.17 2goyB1 LYS 75 HA -0.15 0.03 0.39 -0.75 4.32 3.84 2goyB1 LYS 75 HB2 0.10 0.08 0.17 -0.04 1.87 2.18 2goyB1 LYS 75 HB3 0.04 -0.10 -0.01 -0.04 1.79 1.68 2goyB1 LYS 75 HG2 0.32 -0.04 0.01 -0.04 1.46 1.72 2goyB1 LYS 75 HG3 0.42 0.23 0.05 -0.04 1.46 2.13 2goyB1 LYS 75 HD2 0.22 -0.07 -0.13 -0.04 1.69 1.66 2goyB1 LYS 75 HD3 0.13 -0.06 -0.03 -0.04 1.68 1.67 2goyB1 LYS 75 HE2 0.10 -0.07 -0.04 -0.04 2.99 2.94 2goyB1 LYS 75 HE3 0.17 0.01 -0.02 -0.04 2.99 3.10 2goyB1 LEU 76 H -0.12 0.34 -0.31 -0.55 8.37 7.73 2goyB1 LEU 76 HA -0.20 0.01 0.52 -0.75 4.35 3.93 2goyB1 LEU 76 HB2 -0.26 0.12 0.16 -0.04 1.64 1.62 2goyB1 LEU 76 HB3 -0.34 -0.07 -0.03 -0.04 1.64 1.17 2goyB1 LEU 76 HG -0.03 0.08 -0.00 -0.04 1.64 1.65 2goyB1 LEU 76 HD13 0.09 -0.00 -0.09 -0.04 0.93 0.89 2goyB1 LEU 76 HD23 -0.06 -0.02 -0.03 -0.04 0.89 0.74 2goyB1 ASN 77 H -0.47 0.78 0.07 -0.55 8.53 8.37 2goyB1 ASN 77 HA -0.45 0.12 0.92 -0.75 4.76 4.59 2goyB1 ASN 77 HB2 -1.36 -0.01 -0.07 -0.04 2.88 1.40 2goyB1 ASN 77 HB3 -0.73 0.05 0.15 -0.04 2.79 2.22 2goyB1 ASN 77 HD21 -0.05 -0.01 -0.14 -0.04 7.03 6.79 2goyB1 ASN 77 HD22 -0.23 0.04 -0.14 -0.04 7.74 7.36 2goyB1 ARG 78 H -0.45 0.18 0.07 -0.55 8.46 7.71 2goyB1 ARG 78 HA -1.14 0.22 0.42 -0.75 4.34 3.09 2goyB1 ARG 78 HB2 -0.32 -0.09 0.10 -0.04 1.90 1.56 2goyB1 ARG 78 HB3 -0.22 0.02 0.12 -0.04 1.80 1.67 2goyB1 ARG 78 HG2 -0.40 -0.04 0.06 -0.04 1.67 1.25 2goyB1 ARG 78 HG3 -1.55 0.14 0.05 -0.04 1.67 0.26 2goyB1 ARG 78 HD2 -0.57 0.08 -0.03 -0.04 3.22 2.66 2goyB1 ARG 78 HD3 -0.33 -0.09 0.04 -0.04 3.22 2.80 2goyB1 ASN 79 H -0.22 -0.06 -0.67 -0.55 8.53 7.04 2goyB1 ASN 79 HA -0.02 0.25 0.85 -0.75 4.76 5.08 2goyB1 ASN 79 HB2 -0.10 -0.07 -0.01 -0.04 2.88 2.66 2goyB1 ASN 79 HB3 -0.06 0.01 0.11 -0.04 2.79 2.81 2goyB1 ASN 79 HD21 -0.02 -0.04 -0.01 -0.04 7.03 6.92 2goyB1 ASN 79 HD22 -0.02 0.04 0.06 -0.04 7.74 7.78 2goyB1 VAL 80 H -0.09 0.51 -0.20 -0.55 8.24 7.91 2goyB1 VAL 80 HA 0.07 -0.03 0.31 -0.75 4.13 3.73 2goyB1 VAL 80 HB 0.09 0.12 -0.00 -0.04 2.12 2.29 2goyB1 VAL 80 HG13 0.17 -0.02 -0.17 -0.04 0.97 0.90 2goyB1 VAL 80 HG23 0.14 -0.01 -0.17 -0.04 0.95 0.87 2goyB1 LYS 81 H -0.21 0.23 0.20 -0.55 8.42 8.09 2goyB1 LYS 81 HA -0.26 0.15 0.79 -0.75 4.32 4.24 2goyB1 LYS 81 HB2 -1.43 0.03 0.04 -0.04 1.87 0.48 2goyB1 LYS 81 HB3 -2.15 -0.06 0.02 -0.04 1.79 -0.44 2goyB1 LYS 81 HG2 -0.40 -0.01 0.02 -0.04 1.46 1.03 2goyB1 LYS 81 HG3 -0.39 0.06 0.07 -0.04 1.46 1.16 2goyB1 LYS 81 HD2 -0.83 0.09 0.05 -0.04 1.69 0.96 2goyB1 LYS 81 HD3 -0.71 -0.10 0.01 -0.04 1.68 0.84 2goyB1 LYS 81 HE2 -0.15 0.13 0.07 -0.04 2.99 3.01 2goyB1 LYS 81 HE3 -0.04 -0.10 0.01 -0.04 2.99 2.82 2goyB1 VAL 82 H 0.10 0.29 0.17 -0.55 8.24 8.25 2goyB1 VAL 82 HA 0.43 0.08 0.95 -0.75 4.13 4.84 2goyB1 VAL 82 HB 0.07 0.03 -0.21 -0.04 2.12 1.96 2goyB1 VAL 82 HG13 0.08 -0.01 -0.14 -0.04 0.97 0.85 2goyB1 VAL 82 HG23 0.11 0.05 -0.13 -0.04 0.95 0.93 2goyB1 PHE 83 H 0.32 0.61 0.39 -0.55 8.34 9.11 2goyB1 PHE 83 HA 0.21 0.10 1.10 -0.75 4.62 5.28 2goyB1 PHE 83 HB2 0.02 0.09 0.12 -0.04 3.15 3.33 2goyB1 PHE 83 HB3 0.10 0.01 -0.08 -0.04 3.06 3.05 2goyB1 PHE 83 HD2 0.22 0.01 -0.21 -0.04 7.28 7.26 2goyB1 PHE 83 HE2 0.21 -0.01 -0.23 -0.04 7.38 7.31 2goyB1 PHE 83 HZ 0.14 -0.02 -0.12 -0.04 7.32 7.28 2goyB1 SER 84 H 0.18 0.92 0.46 -0.55 8.46 9.47 2goyB1 SER 84 HA -0.18 0.09 0.88 -0.75 4.49 4.53 2goyB1 SER 84 HB2 -0.03 -0.07 0.01 -0.04 3.95 3.82 2goyB1 SER 84 HB3 -0.20 -0.01 0.05 -0.04 3.93 3.73 2goyB1 LEU 85 H -0.04 0.14 0.09 -0.55 8.37 8.01 2goyB1 LEU 85 HA 0.08 0.18 0.76 -0.75 4.35 4.61 2goyB1 LEU 85 HB2 0.04 -0.11 0.15 -0.04 1.64 1.68 2goyB1 LEU 85 HB3 0.06 0.16 -0.01 -0.04 1.64 1.81 2goyB1 LEU 85 HG 0.15 -0.10 -0.07 -0.04 1.64 1.58 2goyB1 LEU 85 HD13 0.14 0.04 -0.08 -0.04 0.93 0.99 2goyB1 LEU 85 HD23 0.19 0.04 -0.23 -0.04 0.89 0.85 2goyB1 ASP 86 H 0.04 0.77 0.31 -0.55 8.40 8.97 2goyB1 ASP 86 HA -0.04 -0.05 0.64 -0.75 4.63 4.42 2goyB1 ASP 86 HB2 0.05 -0.02 -0.00 -0.04 2.71 2.70 2goyB1 ASP 86 HB3 0.07 0.23 0.08 -0.04 2.70 3.04 2goyB1 THR 87 H -0.01 0.20 0.07 -0.55 8.28 7.99 2goyB1 THR 87 HA 0.03 0.32 0.30 -0.75 4.39 4.29 2goyB1 THR 87 HB 0.01 0.01 0.02 -0.04 4.32 4.32 2goyB1 THR 87 HG23 0.02 0.05 -0.16 -0.04 1.22 1.09 2goyB1 GLY 88 H 0.09 0.00 -0.61 -0.55 8.43 7.36 2goyB1 GLY 88 HA2 0.13 0.03 0.26 -0.51 4.01 3.92 2goyB1 GLY 88 HA3 0.05 0.18 0.53 -0.51 4.01 4.26 2goyB1 ARG 89 H 0.05 -0.07 -0.39 -0.55 8.46 7.49 2goyB1 ARG 89 HA 0.04 0.26 0.67 -0.75 4.34 4.56 2goyB1 ARG 89 HB2 -0.04 -0.08 -0.01 -0.04 1.90 1.73 2goyB1 ARG 89 HB3 -0.05 -0.03 0.17 -0.04 1.80 1.84 2goyB1 ARG 89 HG2 -0.01 0.10 -0.60 -0.04 1.67 1.13 2goyB1 ARG 89 HG3 -0.05 -0.03 -0.08 -0.04 1.67 1.47 2goyB1 ARG 89 HD2 -0.00 0.26 0.21 -0.04 3.22 3.65 2goyB1 ARG 89 HD3 -0.04 -0.00 -0.02 -0.04 3.22 3.12 2goyB1 LEU 90 H 0.15 0.15 -0.03 -0.55 8.37 8.09 2goyB1 LEU 90 HA -0.07 0.08 0.83 -0.75 4.35 4.44 2goyB1 LEU 90 HB2 -0.95 0.04 -0.00 -0.04 1.64 0.69 2goyB1 LEU 90 HB3 -0.32 0.05 0.06 -0.04 1.64 1.39 2goyB1 LEU 90 HG -0.14 -0.26 0.01 -0.04 1.64 1.21 2goyB1 LEU 90 HD13 -0.53 0.05 -0.04 -0.04 0.93 0.37 2goyB1 LEU 90 HD23 -0.12 0.05 -0.06 -0.04 0.89 0.73 2goyB1 HIS 91 H 0.10 0.20 0.18 -0.55 8.41 8.34 2goyB1 HIS 91 HA 0.04 0.20 0.43 -0.75 4.63 4.55 2goyB1 HIS 91 HB2 -0.10 -0.18 0.11 -0.04 3.26 3.05 2goyB1 HIS 91 HB3 -0.06 -0.02 0.11 -0.04 3.20 3.19 2goyB1 HIS 91 HD2 -0.11 0.10 0.04 -0.04 6.97 6.95 2goyB1 HIS 91 HE1 0.03 0.20 0.04 -0.04 7.75 7.97 2goyB1 PRO 92 HA 0.33 0.10 0.44 -0.51 4.44 4.81 2goyB1 PRO 92 HB2 0.08 0.02 0.05 -0.04 2.28 2.39 2goyB1 PRO 92 HB3 0.08 0.08 0.10 -0.04 2.02 2.24 2goyB1 PRO 92 HG2 0.07 0.09 0.09 -0.04 2.03 2.23 2goyB1 PRO 92 HG3 0.08 0.10 0.09 -0.04 2.03 2.27 2goyB1 PRO 92 HD2 0.11 0.09 0.23 -0.04 3.68 4.07 2goyB1 PRO 92 HD3 0.08 0.19 0.24 -0.04 3.65 4.11 2goyB1 GLU 93 H 0.11 0.14 -0.29 -0.55 8.60 8.01 2goyB1 GLU 93 HA 0.04 0.12 0.33 -0.75 4.29 4.02 2goyB1 GLU 93 HB2 -0.07 -0.01 0.03 -0.04 2.09 1.99 2goyB1 GLU 93 HB3 -0.10 -0.13 -0.03 -0.04 1.99 1.69 2goyB1 GLU 93 HG2 -0.09 0.00 -0.06 -0.04 2.34 2.15 2goyB1 GLU 93 HG3 -0.02 0.06 0.01 -0.04 2.34 2.35 2goyB1 THR 94 H 0.06 0.22 -0.41 -0.55 8.28 7.59 2goyB1 THR 94 HA 0.05 0.07 0.51 -0.75 4.39 4.27 2goyB1 THR 94 HB -0.17 0.11 0.08 -0.04 4.32 4.29 2goyB1 THR 94 HG23 -0.20 0.02 -0.11 -0.04 1.22 0.89 2goyB1 TYR 95 H 0.07 0.38 -0.11 -0.55 8.29 8.08 2goyB1 TYR 95 HA 0.01 0.01 0.32 -0.75 4.56 4.14 2goyB1 TYR 95 HB2 0.03 0.10 0.12 -0.04 3.06 3.26 2goyB1 TYR 95 HB3 0.02 0.03 -0.02 -0.04 2.98 2.97 2goyB1 TYR 95 HD2 0.01 0.03 -0.08 -0.04 7.15 7.08 2goyB1 TYR 95 HE2 0.00 0.17 -0.06 -0.04 6.85 6.91 2goyB1 ARG 96 H 0.17 0.49 -0.25 -0.55 8.46 8.31 2goyB1 ARG 96 HA 0.11 0.06 0.36 -0.75 4.34 4.12 2goyB1 ARG 96 HB2 0.09 0.05 0.08 -0.04 1.90 2.08 2goyB1 ARG 96 HB3 0.07 0.00 0.00 -0.04 1.80 1.83 2goyB1 ARG 96 HG2 0.07 -0.01 -0.00 -0.04 1.67 1.69 2goyB1 ARG 96 HG3 0.09 0.13 0.02 -0.04 1.67 1.86 2goyB1 ARG 96 HD2 0.04 0.02 -0.02 -0.04 3.22 3.21 2goyB1 ARG 96 HD3 0.04 0.00 -0.03 -0.04 3.22 3.19 2goyB1 PHE 97 H 0.21 0.34 -0.31 -0.55 8.34 8.03 2goyB1 PHE 97 HA 0.03 0.07 0.45 -0.75 4.62 4.42 2goyB1 PHE 97 HB2 -0.00 -0.04 0.13 -0.04 3.15 3.20 2goyB1 PHE 97 HB3 -0.01 0.10 0.27 -0.04 3.06 3.38 2goyB1 PHE 97 HD2 0.04 0.18 -0.01 -0.04 7.28 7.45 2goyB1 PHE 97 HE2 0.16 0.10 -0.38 -0.04 7.38 7.22 2goyB1 PHE 97 HZ 0.17 0.12 -0.09 -0.04 7.32 7.48 2goyB1 ILE 98 H 0.01 0.62 0.09 -0.55 8.25 8.43 2goyB1 ILE 98 HA -0.02 -0.05 0.32 -0.75 4.18 3.68 2goyB1 ILE 98 HB -0.03 0.11 0.08 -0.04 1.89 2.00 2goyB1 ILE 98 HG12 -0.64 -0.09 -0.04 -0.04 1.49 0.68 2goyB1 ILE 98 HG13 -0.28 0.07 0.05 -0.04 1.21 1.00 2goyB1 ILE 98 HG23 0.03 0.00 -0.19 -0.04 0.93 0.73 2goyB1 ILE 98 HD13 -0.28 -0.01 -0.17 -0.04 0.88 0.39 2goyB1 ASP 99 H 0.08 0.45 -0.44 -0.55 8.40 7.94 2goyB1 ASP 99 HA 0.07 0.03 0.44 -0.75 4.63 4.42 2goyB1 ASP 99 HB2 0.09 0.04 0.08 -0.04 2.71 2.87 2goyB1 ASP 99 HB3 0.08 0.13 0.04 -0.04 2.70 2.90 2goyB1 GLN 100 H 0.11 0.35 -0.25 -0.55 8.47 8.14 2goyB1 GLN 100 HA 0.08 0.03 0.49 -0.75 4.36 4.20 2goyB1 GLN 100 HB2 0.27 0.09 0.27 -0.04 2.15 2.74 2goyB1 GLN 100 HB3 0.12 -0.04 -0.02 -0.04 2.02 2.04 2goyB1 GLN 100 HG2 0.06 -0.04 0.03 -0.04 2.40 2.41 2goyB1 GLN 100 HG3 0.11 0.40 0.15 -0.04 2.39 3.02 2goyB1 GLN 100 HE21 0.00 -0.07 -0.10 -0.04 6.97 6.76 2goyB1 GLN 100 HE22 0.07 0.03 -0.23 -0.04 7.69 7.53 2goyB1 VAL 101 H 0.02 0.56 -0.04 -0.55 8.24 8.23 2goyB1 VAL 101 HA 0.17 0.05 0.34 -0.75 4.13 3.94 2goyB1 VAL 101 HB -0.05 0.11 0.08 -0.04 2.12 2.22 2goyB1 VAL 101 HG13 -0.35 -0.01 -0.14 -0.04 0.97 0.43 2goyB1 VAL 101 HG23 -0.39 -0.00 -0.07 -0.04 0.95 0.45 2goyB1 ARG 102 H 0.05 0.40 -0.34 -0.55 8.46 8.02 2goyB1 ARG 102 HA 0.04 0.08 0.50 -0.75 4.34 4.20 2goyB1 ARG 102 HB2 0.07 -0.03 0.19 -0.04 1.90 2.09 2goyB1 ARG 102 HB3 0.06 0.17 0.26 -0.04 1.80 2.24 2goyB1 ARG 102 HG2 0.04 -0.03 -0.32 -0.04 1.67 1.33 2goyB1 ARG 102 HG3 0.06 0.08 0.11 -0.04 1.67 1.89 2goyB1 ARG 102 HD2 0.06 -0.04 0.04 -0.04 3.22 3.24 2goyB1 ARG 102 HD3 0.05 0.03 0.05 -0.04 3.22 3.31 2goyB1 GLU 103 H 0.05 0.61 0.02 -0.55 8.60 8.74 2goyB1 GLU 103 HA 0.01 0.03 0.50 -0.75 4.29 4.08 2goyB1 GLU 103 HB2 0.04 0.08 0.17 -0.04 2.09 2.33 2goyB1 GLU 103 HB3 0.02 -0.03 0.06 -0.04 1.99 2.00 2goyB1 GLU 103 HG2 0.02 -0.02 0.04 -0.04 2.34 2.34 2goyB1 GLU 103 HG3 0.03 -0.02 0.03 -0.04 2.34 2.34 2goyB1 HIS 104 H 0.07 0.47 -0.34 -0.55 8.41 8.06 2goyB1 HIS 104 HA -0.17 0.06 0.56 -0.75 4.63 4.32 2goyB1 HIS 104 HB2 -0.11 -0.03 0.01 -0.04 3.26 3.08 2goyB1 HIS 104 HB3 -0.20 -0.05 0.09 -0.04 3.20 3.00 2goyB1 HIS 104 HD2 -0.17 -0.03 0.02 -0.04 6.97 6.75 2goyB1 HIS 104 HE1 -0.41 0.02 -0.04 -0.04 7.75 7.28 2goyB1 TYR 105 H -0.05 0.51 0.03 -0.55 8.29 8.23 2goyB1 TYR 105 HA -0.92 0.17 0.82 -0.75 4.56 3.88 2goyB1 TYR 105 HB2 -0.47 0.04 0.05 -0.04 3.06 2.63 2goyB1 TYR 105 HB3 -1.52 0.02 -0.06 -0.04 2.98 1.38 2goyB1 TYR 105 HD2 -1.14 0.12 0.02 -0.04 7.15 6.10 2goyB1 TYR 105 HE2 -0.09 -0.04 -0.04 -0.04 6.85 6.64 2goyB1 GLY 106 H -0.06 0.38 0.04 -0.55 8.43 8.25 2goyB1 GLY 106 HA2 0.02 -0.01 0.29 -0.51 4.01 3.80 2goyB1 GLY 106 HA3 0.06 0.12 0.71 -0.51 4.01 4.38 2goyB1 ILE 107 H 0.03 0.34 0.22 -0.55 8.25 8.29 2goyB1 ILE 107 HA 0.10 0.26 0.90 -0.75 4.18 4.70 2goyB1 ILE 107 HB 0.00 -0.11 0.07 -0.04 1.89 1.81 2goyB1 ILE 107 HG12 0.24 0.23 -0.29 -0.04 1.49 1.63 2goyB1 ILE 107 HG13 -0.05 -0.11 -0.45 -0.04 1.21 0.56 2goyB1 ILE 107 HG23 0.06 0.02 -0.24 -0.04 0.93 0.73 2goyB1 ILE 107 HD13 -0.15 -0.02 -0.16 -0.04 0.88 0.51 2goyB1 ALA 108 H 0.08 0.26 0.03 -0.55 8.40 8.22 2goyB1 ALA 108 HA 0.07 0.03 0.50 -0.75 4.34 4.19 2goyB1 ALA 108 HB3 0.08 0.01 0.14 -0.04 1.41 1.60 2goyB1 ILE 109 H 0.09 0.40 0.21 -0.55 8.25 8.41 2goyB1 ILE 109 HA 0.18 0.14 0.34 -0.75 4.18 4.09 2goyB1 ILE 109 HB 0.12 -0.06 -0.01 -0.04 1.89 1.90 2goyB1 ILE 109 HG12 0.10 -0.02 -0.10 -0.04 1.49 1.43 2goyB1 ILE 109 HG13 0.08 0.30 0.08 -0.04 1.21 1.63 2goyB1 ILE 109 HG23 0.18 -0.02 -0.30 -0.04 0.93 0.75 2goyB1 ILE 109 HD13 0.15 -0.02 -0.06 -0.04 0.88 0.91 2goyB1 ASP 110 H 0.30 0.57 0.44 -0.55 8.40 9.17 2goyB1 ASP 110 HA 0.16 0.15 0.83 -0.75 4.63 5.01 2goyB1 ASP 110 HB2 0.44 0.05 0.24 -0.04 2.71 3.40 2goyB1 ASP 110 HB3 0.14 -0.05 0.03 -0.04 2.70 2.78 2goyB1 VAL 111 H 0.10 0.27 0.13 -0.55 8.24 8.19 2goyB1 VAL 111 HA 0.09 0.17 0.91 -0.75 4.13 4.55 2goyB1 VAL 111 HB 0.08 0.02 0.14 -0.04 2.12 2.32 2goyB1 VAL 111 HG13 0.08 -0.01 -0.12 -0.04 0.97 0.87 2goyB1 VAL 111 HG23 0.08 0.01 -0.15 -0.04 0.95 0.86 2goyB1 LEU 112 H 0.09 0.66 0.41 -0.55 8.37 8.98 2goyB1 LEU 112 HA 0.03 0.15 0.90 -0.75 4.35 4.68 2goyB1 LEU 112 HB2 0.06 -0.10 0.05 -0.04 1.64 1.61 2goyB1 LEU 112 HB3 -0.01 0.09 -0.01 -0.04 1.64 1.67 2goyB1 LEU 112 HG 0.14 0.04 -0.14 -0.04 1.64 1.64 2goyB1 LEU 112 HD13 -0.12 0.01 -0.13 -0.04 0.93 0.65 2goyB1 LEU 112 HD23 -0.04 0.03 -0.26 -0.04 0.89 0.57 2goyB1 SER 113 H 0.02 0.17 0.21 -0.55 8.46 8.31 2goyB1 SER 113 HA 0.04 0.37 0.97 -0.75 4.49 5.11 2goyB1 SER 113 HB2 0.02 -0.02 0.10 -0.04 3.95 4.01 2goyB1 SER 113 HB3 0.03 0.04 0.12 -0.04 3.93 4.08 2goyB1 PRO 114 HA 0.01 0.13 0.51 -0.51 4.44 4.58 2goyB1 PRO 114 HB2 0.01 -0.08 -0.07 -0.04 2.28 2.10 2goyB1 PRO 114 HB3 0.01 0.10 0.07 -0.04 2.02 2.16 2goyB1 PRO 114 HG2 0.02 0.07 0.06 -0.04 2.03 2.14 2goyB1 PRO 114 HG3 0.02 0.25 0.17 -0.04 2.03 2.43 2goyB1 PRO 114 HD2 0.02 0.01 0.16 -0.04 3.68 3.83 2goyB1 PRO 114 HD3 0.03 0.47 0.33 -0.04 3.65 4.44 2goyB1 ASP 115 H 0.00 0.21 0.15 -0.55 8.40 8.21 2goyB1 ASP 115 HA -0.00 0.26 0.76 -0.75 4.63 4.89 2goyB1 ASP 115 HB2 -0.01 0.11 0.08 -0.04 2.71 2.85 2goyB1 ASP 115 HB3 -0.00 -0.03 0.16 -0.04 2.70 2.78 2goyB1 PRO 116 HA 0.00 -0.01 0.45 -0.51 4.44 4.38 2goyB1 PRO 116 HB2 -0.00 -0.00 0.14 -0.04 2.28 2.38 2goyB1 PRO 116 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 2goyB1 PRO 116 HG2 0.00 0.07 0.12 -0.04 2.03 2.18 2goyB1 PRO 116 HG3 0.00 0.08 0.11 -0.04 2.03 2.19 2goyB1 PRO 116 HD2 -0.00 0.07 0.24 -0.04 3.68 3.95 2goyB1 PRO 116 HD3 0.00 0.45 0.36 -0.04 3.65 4.42 2goyB1 ARG 117 H -0.00 0.18 -0.12 -0.55 8.46 7.97 2goyB1 ARG 117 HA -0.00 0.06 0.29 -0.75 4.34 3.93 2goyB1 ARG 117 HB2 -0.01 -0.00 -0.01 -0.04 1.90 1.84 2goyB1 ARG 117 HB3 -0.00 0.05 0.06 -0.04 1.80 1.87 2goyB1 ARG 117 HG2 -0.00 0.04 0.03 -0.04 1.67 1.70 2goyB1 ARG 117 HG3 -0.00 0.01 0.04 -0.04 1.67 1.68 2goyB1 ARG 117 HD2 -0.00 -0.14 0.08 -0.04 3.22 3.12 2goyB1 ARG 117 HD3 -0.00 0.03 0.04 -0.04 3.22 3.25 2goyB1 LEU 118 H -0.00 0.38 -0.77 -0.55 8.37 7.43 2goyB1 LEU 118 HA -0.00 0.16 0.87 -0.75 4.35 4.63 2goyB1 LEU 118 HB2 0.00 0.08 0.15 -0.04 1.64 1.83 2goyB1 LEU 118 HB3 0.00 -0.03 0.01 -0.04 1.64 1.59 2goyB1 LEU 118 HG -0.01 -0.05 -0.20 -0.04 1.64 1.34 2goyB1 LEU 118 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.89 2goyB1 LEU 118 HD23 -0.01 0.01 0.00 -0.04 0.89 0.86 2goyB1 LEU 119 H 0.00 0.47 0.20 -0.55 8.37 8.50 2goyB1 LEU 119 HA 0.01 0.05 0.55 -0.75 4.35 4.20 2goyB1 LEU 119 HB2 0.01 0.07 -0.03 -0.04 1.64 1.65 2goyB1 LEU 119 HB3 0.00 -0.04 0.08 -0.04 1.64 1.64 2goyB1 LEU 119 HG 0.01 -0.00 -0.07 -0.04 1.64 1.54 2goyB1 LEU 119 HD13 0.01 0.02 -0.05 -0.04 0.93 0.86 2goyB1 LEU 119 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 2goyB1 GLU 120 H 0.00 0.34 0.22 -0.55 8.60 8.61 2goyB1 GLU 120 HA 0.00 -0.03 0.34 -0.75 4.29 3.85 2goyB1 GLU 120 HB2 -0.00 0.15 0.02 -0.04 2.09 2.22 2goyB1 GLU 120 HB3 -0.00 -0.02 -0.03 -0.04 1.99 1.90 2goyB1 GLU 120 HG2 0.00 -0.01 0.07 -0.04 2.34 2.35 2goyB1 GLU 120 HG3 0.00 -0.06 0.16 -0.04 2.34 2.40 2goyB1 PRO 121 HA -0.00 0.02 0.43 -0.51 4.44 4.38 2goyB1 PRO 121 HB2 -0.00 0.02 -0.04 -0.04 2.28 2.21 2goyB1 PRO 121 HB3 -0.00 0.00 0.04 -0.04 2.02 2.01 2goyB1 PRO 121 HG2 -0.00 0.17 -0.12 -0.04 2.03 2.04 2goyB1 PRO 121 HG3 -0.00 0.19 -0.07 -0.04 2.03 2.10 2goyB1 PRO 121 HD2 -0.00 -0.03 -0.98 -0.04 3.68 2.63 2goyB1 PRO 121 HD3 -0.00 0.09 -0.15 -0.04 3.65 3.54 2goyB1 LEU 122 H 0.00 0.49 -0.18 -0.55 8.37 8.14 2goyB1 LEU 122 HA -0.00 0.02 0.43 -0.75 4.35 4.05 2goyB1 LEU 122 HB2 0.01 0.02 0.13 -0.04 1.64 1.76 2goyB1 LEU 122 HB3 0.01 0.21 0.24 -0.04 1.64 2.06 2goyB1 LEU 122 HG 0.01 0.02 -0.41 -0.04 1.64 1.22 2goyB1 LEU 122 HD13 0.01 -0.03 -0.01 -0.04 0.93 0.85 2goyB1 LEU 122 HD23 0.03 -0.03 -0.07 -0.04 0.89 0.79 2goyB1 VAL 123 H -0.00 0.42 -0.10 -0.55 8.24 8.01 2goyB1 VAL 123 HA -0.01 0.27 0.60 -0.75 4.13 4.23 2goyB1 VAL 123 HB -0.00 0.06 0.06 -0.04 2.12 2.20 2goyB1 VAL 123 HG13 -0.01 0.03 -0.17 -0.04 0.97 0.78 2goyB1 VAL 123 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.91 2goyB1 LYS 124 H -0.00 0.52 -0.12 -0.55 8.42 8.27 2goyB1 LYS 124 HA -0.00 -0.01 0.35 -0.75 4.32 3.91 2goyB1 LYS 124 HB2 -0.00 0.03 0.11 -0.04 1.87 1.97 2goyB1 LYS 124 HB3 -0.00 0.12 0.16 -0.04 1.79 2.03 2goyB1 LYS 124 HG2 -0.00 -0.04 -0.02 -0.04 1.46 1.36 2goyB1 LYS 124 HG3 -0.00 0.01 -0.20 -0.04 1.46 1.23 2goyB1 LYS 124 HD2 -0.00 0.01 0.13 -0.04 1.69 1.79 2goyB1 LYS 124 HD3 0.00 -0.03 0.02 -0.04 1.68 1.64 2goyB1 LYS 124 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2goyB1 LYS 124 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 2goyB1 GLU 125 H -0.00 0.35 -0.21 -0.55 8.60 8.18 2goyB1 GLU 125 HA -0.00 0.21 0.95 -0.75 4.29 4.69 2goyB1 GLU 125 HB2 -0.01 -0.04 0.13 -0.04 2.09 2.14 2goyB1 GLU 125 HB3 -0.00 -0.03 0.03 -0.04 1.99 1.94 2goyB1 GLU 125 HG2 -0.00 0.13 0.06 -0.04 2.34 2.49 2goyB1 GLU 125 HG3 -0.01 0.07 -0.15 -0.04 2.34 2.22 2goyB1 LYS 126 H -0.01 0.23 -0.15 -0.55 8.42 7.93 2goyB1 LYS 126 HA -0.02 0.23 1.09 -0.75 4.32 4.87 2goyB1 LYS 126 HB2 -0.02 0.29 0.11 -0.04 1.87 2.21 2goyB1 LYS 126 HB3 -0.03 -0.21 0.10 -0.04 1.79 1.60 2goyB1 LYS 126 HG2 -0.01 0.09 -0.08 -0.04 1.46 1.41 2goyB1 LYS 126 HG3 -0.01 0.01 -0.19 -0.04 1.46 1.22 2goyB1 LYS 126 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 2goyB1 LYS 126 HD3 -0.02 -0.10 -0.00 -0.04 1.68 1.53 2goyB1 LYS 126 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.96 2goyB1 LYS 126 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 2goyB1 GLY 127 H -0.01 0.63 0.20 -0.55 8.43 8.70 2goyB1 GLY 127 HA2 0.01 0.11 0.34 -0.51 4.01 3.96 2goyB1 GLY 127 HA3 0.00 0.06 0.82 -0.51 4.01 4.39 2goyB1 LEU 128 H 0.08 0.16 0.17 -0.55 8.37 8.24 2goyB1 LEU 128 HA -0.14 0.23 0.89 -0.75 4.35 4.58 2goyB1 LEU 128 HB2 0.03 0.01 0.07 -0.04 1.64 1.71 2goyB1 LEU 128 HB3 -0.37 0.02 0.17 -0.04 1.64 1.42 2goyB1 LEU 128 HG 0.00 -0.03 -0.19 -0.04 1.64 1.39 2goyB1 LEU 128 HD13 0.05 0.01 -0.00 -0.04 0.93 0.94 2goyB1 LEU 128 HD23 -0.05 0.03 0.00 -0.04 0.89 0.83 2goyB1 PHE 129 H -0.12 0.15 -0.01 -0.55 8.34 7.81 2goyB1 PHE 129 HA -1.46 0.17 0.71 -0.75 4.62 3.29 2goyB1 PHE 129 HB2 -0.32 0.04 0.04 -0.04 3.15 2.87 2goyB1 PHE 129 HB3 -0.90 0.01 0.17 -0.04 3.06 2.30 2goyB1 PHE 129 HD2 -0.25 -0.08 -0.07 -0.04 7.28 6.84 2goyB1 PHE 129 HE2 0.07 -0.00 -0.02 -0.04 7.38 7.39 2goyB1 PHE 129 HZ 0.05 0.00 -0.01 -0.04 7.32 7.32 2goyB1 SER 130 H -0.34 0.19 -0.16 -0.55 8.46 7.61 2goyB1 SER 130 HA -0.18 0.15 0.40 -0.75 4.49 4.11 2goyB1 SER 130 HB2 -0.06 0.05 0.04 -0.04 3.95 3.94 2goyB1 SER 130 HB3 -0.09 0.16 -0.02 -0.04 3.93 3.93 2goyB1 PHE 131 H -0.48 0.09 -0.32 -0.55 8.34 7.08 2goyB1 PHE 131 HA 0.11 0.32 0.06 -0.75 4.62 4.35 2goyB1 PHE 131 HB2 0.46 -0.04 -0.19 -0.04 3.15 3.34 2goyB1 PHE 131 HB3 0.14 -0.04 0.00 -0.04 3.06 3.12 2goyB1 PHE 131 HD2 -0.11 -0.00 -0.22 -0.04 7.28 6.91 2goyB1 PHE 131 HE2 -0.56 0.14 -0.12 -0.04 7.38 6.80 2goyB1 PHE 131 HZ -0.52 0.10 0.05 -0.04 7.32 6.91 2goyB1 TYR 132 H -0.63 0.44 -0.69 -0.55 8.29 6.86 2goyB1 TYR 132 HA -1.39 0.03 0.42 -0.75 4.56 2.87 2goyB1 TYR 132 HB2 -0.43 0.17 0.12 -0.04 3.06 2.88 2goyB1 TYR 132 HB3 -0.52 0.00 -0.00 -0.04 2.98 2.42 2goyB1 TYR 132 HD2 -1.36 -0.02 -0.04 -0.04 7.15 5.68 2goyB1 TYR 132 HE2 -0.35 0.03 0.01 -0.04 6.85 6.50 2goyB1 ARG 133 H -0.05 0.42 0.05 -0.55 8.46 8.32 2goyB1 ARG 133 HA 0.04 0.24 0.98 -0.75 4.34 4.85 2goyB1 ARG 133 HB2 0.01 0.00 0.06 -0.04 1.90 1.93 2goyB1 ARG 133 HB3 -0.02 -0.00 0.01 -0.04 1.80 1.74 2goyB1 ARG 133 HG2 -0.06 -0.01 0.16 -0.04 1.67 1.72 2goyB1 ARG 133 HG3 -0.02 0.02 0.03 -0.04 1.67 1.67 2goyB1 ARG 133 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.15 2goyB1 ARG 133 HD3 -0.03 0.02 0.03 -0.04 3.22 3.20 2goyB1 ASP 134 H 0.04 0.52 0.12 -0.55 8.40 8.54 2goyB1 ASP 134 HA 0.04 0.19 0.74 -0.75 4.63 4.85 2goyB1 ASP 134 HB2 0.03 -0.03 -0.07 -0.04 2.71 2.60 2goyB1 ASP 134 HB3 0.02 -0.06 0.14 -0.04 2.70 2.76 2goyB1 GLY 135 H 0.26 0.17 -0.55 -0.55 8.43 7.77 2goyB1 GLY 135 HA2 0.29 0.08 0.31 -0.51 4.01 4.18 2goyB1 GLY 135 HA3 0.03 0.08 0.50 -0.51 4.01 4.10 2goyB1 HIS 136 H -0.08 0.18 0.14 -0.55 8.41 8.10 2goyB1 HIS 136 HA 0.21 0.05 0.49 -0.75 4.63 4.63 2goyB1 HIS 136 HB2 -0.18 -0.05 0.09 -0.04 3.26 3.08 2goyB1 HIS 136 HB3 -0.28 0.08 0.10 -0.04 3.20 3.06 2goyB1 HIS 136 HD2 -0.62 -0.08 -0.22 -0.04 6.97 6.00 2goyB1 HIS 136 HE1 -0.73 0.07 0.01 -0.04 7.75 7.06 2goyB1 GLY 137 H -0.61 0.14 -0.15 -0.55 8.43 7.27 2goyB1 GLY 137 HA2 -0.34 0.04 0.30 -0.51 4.01 3.50 2goyB1 GLY 137 HA3 -0.27 0.13 0.27 -0.51 4.01 3.63 2goyB1 GLU 138 H -0.05 0.25 -0.20 -0.55 8.60 8.06 2goyB1 GLU 138 HA -0.02 0.08 0.40 -0.75 4.29 3.99 2goyB1 GLU 138 HB2 -0.01 0.06 0.06 -0.04 2.09 2.16 2goyB1 GLU 138 HB3 0.02 0.00 0.03 -0.04 1.99 2.00 2goyB1 GLU 138 HG2 0.02 -0.02 -0.27 -0.04 2.34 2.03 2goyB1 GLU 138 HG3 -0.00 0.01 -0.01 -0.04 2.34 2.30 2goyB1 CYS 139 H 0.09 0.18 -0.12 -0.55 8.50 8.11 2goyB1 CYS 139 HA 0.07 0.09 0.43 -0.75 4.58 4.41 2goyB1 CYS 139 HB2 0.25 -0.04 0.04 -0.04 2.97 3.19 2goyB1 CYS 139 HB3 0.16 0.05 0.10 -0.04 2.97 3.24 2goyB1 CYS 140 H 0.07 0.59 -0.05 -0.55 8.50 8.56 2goyB1 CYS 140 HA 0.09 -0.03 0.37 -0.75 4.58 4.26 2goyB1 CYS 140 HB2 0.05 0.17 0.04 -0.04 2.97 3.20 2goyB1 CYS 140 HB3 0.09 -0.03 -0.06 -0.04 2.97 2.93 2goyB1 GLY 141 H 0.01 0.63 -0.22 -0.55 8.43 8.30 2goyB1 GLY 141 HA2 0.02 -0.07 0.37 -0.51 4.01 3.81 2goyB1 GLY 141 HA3 0.00 0.14 0.32 -0.51 4.01 3.96 2goyB1 ILE 142 H 0.02 0.40 -0.19 -0.55 8.25 7.93 2goyB1 ILE 142 HA 0.01 0.08 0.60 -0.75 4.18 4.12 2goyB1 ILE 142 HB 0.02 0.01 0.11 -0.04 1.89 1.99 2goyB1 ILE 142 HG12 0.01 -0.04 -0.04 -0.04 1.49 1.38 2goyB1 ILE 142 HG13 0.01 0.20 0.09 -0.04 1.21 1.47 2goyB1 ILE 142 HG23 0.01 -0.00 -0.27 -0.04 0.93 0.62 2goyB1 ILE 142 HD13 0.01 0.05 -0.00 -0.04 0.88 0.89 2goyB1 ARG 143 H 0.03 0.61 0.11 -0.55 8.46 8.66 2goyB1 ARG 143 HA 0.02 0.08 0.63 -0.75 4.34 4.32 2goyB1 ARG 143 HB2 0.03 -0.03 0.07 -0.04 1.90 1.93 2goyB1 ARG 143 HB3 0.02 -0.07 0.09 -0.04 1.80 1.81 2goyB1 ARG 143 HG2 0.02 0.06 0.06 -0.04 1.67 1.77 2goyB1 ARG 143 HG3 0.02 -0.06 0.03 -0.04 1.67 1.62 2goyB1 ARG 143 HD2 0.01 -0.10 -0.05 -0.04 3.22 3.04 2goyB1 ARG 143 HD3 0.00 0.07 0.02 -0.04 3.22 3.27 2goyB1 LYS 144 H 0.05 0.53 0.02 -0.55 8.42 8.47 2goyB1 LYS 144 HA 0.06 0.18 0.84 -0.75 4.32 4.65 2goyB1 LYS 144 HB2 0.08 -0.11 0.02 -0.04 1.87 1.82 2goyB1 LYS 144 HB3 0.10 -0.02 0.13 -0.04 1.79 1.96 2goyB1 LYS 144 HG2 0.11 0.02 -0.17 -0.04 1.46 1.38 2goyB1 LYS 144 HG3 0.08 0.01 -0.04 -0.04 1.46 1.46 2goyB1 LYS 144 HD2 0.13 -0.01 -0.05 -0.04 1.69 1.72 2goyB1 LYS 144 HD3 0.14 -0.06 -0.03 -0.04 1.68 1.69 2goyB1 LYS 144 HE2 0.15 -0.02 -0.04 -0.04 2.99 3.05 2goyB1 LYS 144 HE3 0.16 0.03 -0.09 -0.04 2.99 3.05 2goyB1 ILE 145 H 0.08 0.46 0.04 -0.55 8.25 8.28 2goyB1 ILE 145 HA 0.15 0.00 0.28 -0.75 4.18 3.86 2goyB1 ILE 145 HB 0.06 0.08 0.18 -0.04 1.89 2.17 2goyB1 ILE 145 HG12 0.09 -0.04 -0.18 -0.04 1.49 1.31 2goyB1 ILE 145 HG13 0.05 0.01 -0.09 -0.04 1.21 1.14 2goyB1 ILE 145 HG23 0.12 0.00 -0.16 -0.04 0.93 0.86 2goyB1 ILE 145 HD13 0.17 -0.00 -0.09 -0.04 0.88 0.91 2goyB1 GLU 146 H 0.04 0.76 0.06 -0.55 8.60 8.92 2goyB1 GLU 146 HA 0.05 -0.01 0.40 -0.75 4.29 3.97 2goyB1 GLU 146 HB2 0.01 0.10 0.19 -0.04 2.09 2.35 2goyB1 GLU 146 HB3 0.01 0.14 0.15 -0.04 1.99 2.25 2goyB1 GLU 146 HG2 0.00 -0.04 0.03 -0.04 2.34 2.29 2goyB1 GLU 146 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.29 2goyB1 PRO 147 HA -0.05 0.01 0.33 -0.51 4.44 4.21 2goyB1 PRO 147 HB2 -0.02 -0.02 -0.18 -0.04 2.28 2.02 2goyB1 PRO 147 HB3 -0.01 0.06 -0.06 -0.04 2.02 1.97 2goyB1 PRO 147 HG2 0.02 0.24 -0.24 -0.04 2.03 2.01 2goyB1 PRO 147 HG3 0.02 0.21 -0.29 -0.04 2.03 1.93 2goyB1 PRO 147 HD2 0.03 -0.07 -0.72 -0.04 3.68 2.87 2goyB1 PRO 147 HD3 0.01 0.18 -0.06 -0.04 3.65 3.74 2goyB1 LEU 148 H -0.00 0.37 -0.69 -0.55 8.37 7.50 2goyB1 LEU 148 HA -0.18 0.01 0.42 -0.75 4.35 3.84 2goyB1 LEU 148 HB2 0.03 -0.00 -0.00 -0.04 1.64 1.62 2goyB1 LEU 148 HB3 0.01 0.26 0.13 -0.04 1.64 2.00 2goyB1 LEU 148 HG -0.89 0.02 -0.30 -0.04 1.64 0.43 2goyB1 LEU 148 HD13 -0.26 -0.02 -0.05 -0.04 0.93 0.55 2goyB1 LEU 148 HD23 0.13 -0.03 -0.11 -0.04 0.89 0.84 2goyB1 LYS 149 H 0.02 0.55 -0.00 -0.55 8.42 8.44 2goyB1 LYS 149 HA -0.19 0.02 0.38 -0.75 4.32 3.77 2goyB1 LYS 149 HB2 0.43 -0.02 0.09 -0.04 1.87 2.34 2goyB1 LYS 149 HB3 0.07 0.13 0.20 -0.04 1.79 2.16 2goyB1 LYS 149 HG2 0.05 -0.01 -0.22 -0.04 1.46 1.25 2goyB1 LYS 149 HG3 0.32 0.02 -0.02 -0.04 1.46 1.74 2goyB1 LYS 149 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 2goyB1 LYS 149 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.60 2goyB1 LYS 149 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 2goyB1 LYS 149 HE3 0.00 0.07 -0.02 -0.04 2.99 3.00 2goyB1 ARG 150 H -0.08 0.44 -0.10 -0.55 8.46 8.17 2goyB1 ARG 150 HA -0.11 0.01 0.28 -0.75 4.34 3.77 2goyB1 ARG 150 HB2 -0.07 -0.03 0.03 -0.04 1.90 1.80 2goyB1 ARG 150 HB3 -0.11 0.10 0.01 -0.04 1.80 1.76 2goyB1 ARG 150 HG2 -0.10 0.02 -0.07 -0.04 1.67 1.47 2goyB1 ARG 150 HG3 -0.09 -0.01 0.08 -0.04 1.67 1.61 2goyB1 ARG 150 HD2 -0.05 -0.02 -0.01 -0.04 3.22 3.10 2goyB1 ARG 150 HD3 -0.05 -0.02 -0.01 -0.04 3.22 3.10 2goyB1 LYS 151 H -0.33 0.20 -0.87 -0.55 8.42 6.86 2goyB1 LYS 151 HA -0.42 0.08 0.57 -0.75 4.32 3.80 2goyB1 LYS 151 HB2 -0.51 0.03 0.03 -0.04 1.87 1.38 2goyB1 LYS 151 HB3 -0.71 0.10 0.12 -0.04 1.79 1.26 2goyB1 LYS 151 HG2 -1.66 -0.09 -0.11 -0.04 1.46 -0.44 2goyB1 LYS 151 HG3 -1.14 0.03 -0.35 -0.04 1.46 -0.04 2goyB1 LYS 151 HD2 -0.69 0.03 0.02 -0.04 1.69 1.02 2goyB1 LYS 151 HD3 -0.63 -0.03 -0.05 -0.04 1.68 0.92 2goyB1 LYS 151 HE2 -1.55 -0.07 -0.11 -0.04 2.99 1.22 2goyB1 LYS 151 HE3 -2.02 0.04 -0.11 -0.04 2.99 0.86 2goyB1 LEU 152 H -0.63 0.52 0.03 -0.55 8.37 7.75 2goyB1 LEU 152 HA -0.55 0.00 0.20 -0.75 4.35 3.25 2goyB1 LEU 152 HB2 -0.78 0.07 0.07 -0.04 1.64 0.95 2goyB1 LEU 152 HB3 -0.57 0.01 0.05 -0.04 1.64 1.09 2goyB1 LEU 152 HG -1.23 -0.02 -0.09 -0.04 1.64 0.26 2goyB1 LEU 152 HD13 -1.08 0.07 -0.04 -0.04 0.93 -0.17 2goyB1 LEU 152 HD23 -2.06 -0.04 -0.11 -0.04 0.89 -1.36 2goyB1 ALA 153 H -0.28 0.09 -1.34 -0.55 8.40 6.32 2goyB1 ALA 153 HA -0.10 0.04 0.38 -0.75 4.34 3.90 2goyB1 ALA 153 HB3 -0.11 -0.03 0.05 -0.04 1.41 1.27 2goyB1 GLY 154 H -0.14 0.16 0.00 -0.55 8.43 7.90 2goyB1 GLY 154 HA2 -0.03 0.06 0.42 -0.51 4.01 3.95 2goyB1 GLY 154 HA3 -0.05 -0.06 0.39 -0.51 4.01 3.78 2goyB1 VAL 155 H -0.06 1.00 -0.34 -0.55 8.24 8.29 2goyB1 VAL 155 HA 0.09 0.07 0.78 -0.75 4.13 4.31 2goyB1 VAL 155 HB -0.24 0.07 -0.14 -0.04 2.12 1.77 2goyB1 VAL 155 HG13 0.08 -0.04 -0.20 -0.04 0.97 0.77 2goyB1 VAL 155 HG23 -0.40 -0.00 -0.32 -0.04 0.95 0.19 2goyB1 ARG 156 H 0.21 0.14 0.17 -0.55 8.46 8.42 2goyB1 ARG 156 HA 0.21 0.22 0.71 -0.75 4.34 4.72 2goyB1 ARG 156 HB2 0.48 -0.02 0.09 -0.04 1.90 2.42 2goyB1 ARG 156 HB3 0.48 -0.02 0.06 -0.04 1.80 2.29 2goyB1 ARG 156 HG2 0.22 0.00 0.07 -0.04 1.67 1.92 2goyB1 ARG 156 HG3 0.25 0.01 0.03 -0.04 1.67 1.93 2goyB1 ARG 156 HD2 0.15 0.07 -0.16 -0.04 3.22 3.24 2goyB1 ARG 156 HD3 0.13 -0.02 -0.05 -0.04 3.22 3.24 2goyB1 ALA 157 H 0.17 0.23 0.19 -0.55 8.40 8.45 2goyB1 ALA 157 HA 0.18 0.33 0.78 -0.75 4.34 4.87 2goyB1 ALA 157 HB3 -0.60 -0.03 -0.04 -0.04 1.41 0.70 2goyB1 TRP 158 H 0.44 0.50 0.45 -0.55 7.97 8.81 2goyB1 TRP 158 HA 0.11 0.18 0.78 -0.75 4.62 4.93 2goyB1 TRP 158 HB2 0.25 0.06 0.09 -0.04 3.23 3.58 2goyB1 TRP 158 HB3 0.13 0.07 -0.20 -0.04 3.23 3.18 2goyB1 TRP 158 HD1 0.02 0.17 0.05 -0.04 7.22 7.42 2goyB1 TRP 158 HE1 0.02 -0.08 -0.12 -0.04 10.20 9.98 2goyB1 TRP 158 HE3 0.40 0.04 -0.16 -0.04 7.59 7.83 2goyB1 TRP 158 HZ2 0.04 -0.05 -0.11 -0.04 7.44 7.28 2goyB1 TRP 158 HZ3 0.19 -0.06 -0.10 -0.04 7.13 7.12 2goyB1 TRP 158 HH2 0.05 -0.04 -0.10 -0.04 7.19 7.06 2goyB1 ALA 159 H 0.12 0.68 0.40 -0.55 8.40 9.05 2goyB1 ALA 159 HA -0.28 0.34 1.17 -0.75 4.34 4.81 2goyB1 ALA 159 HB3 -0.11 -0.01 -0.01 -0.04 1.41 1.24 2goyB1 THR 160 H -0.32 0.59 0.40 -0.55 8.28 8.40 2goyB1 THR 160 HA -0.19 0.22 1.02 -0.75 4.39 4.68 2goyB1 THR 160 HB -0.22 -0.03 0.12 -0.04 4.32 4.15 2goyB1 THR 160 HG23 -1.04 0.06 -0.15 -0.04 1.22 0.05 2goyB1 GLY 161 H -0.07 0.18 0.15 -0.55 8.43 8.14 2goyB1 GLY 161 HA2 -0.07 0.09 0.56 -0.51 4.01 4.07 2goyB1 GLY 161 HA3 -0.05 -0.06 0.38 -0.51 4.01 3.77 2goyB1 GLN 162 H -0.08 0.07 -0.57 -0.55 8.47 7.34 2goyB1 GLN 162 HA -0.00 -0.01 0.30 -0.75 4.36 3.90 2goyB1 GLN 162 HB2 -0.04 -0.04 -0.01 -0.04 2.15 2.02 2goyB1 GLN 162 HB3 -0.05 0.04 -0.07 -0.04 2.02 1.90 2goyB1 GLN 162 HG2 0.01 0.08 -0.24 -0.04 2.40 2.21 2goyB1 GLN 162 HG3 0.02 -0.02 -0.02 -0.04 2.39 2.33 2goyB1 GLN 162 HE21 0.02 0.02 -0.12 -0.04 6.97 6.85 2goyB1 GLN 162 HE22 0.02 -0.01 -0.17 -0.04 7.69 7.49 2goyB1 ARG 163 H 0.02 0.11 0.14 -0.55 8.46 8.18 2goyB1 ARG 163 HA -0.01 0.30 0.86 -0.75 4.34 4.74 2goyB1 ARG 163 HB2 0.02 -0.21 0.00 -0.04 1.90 1.67 2goyB1 ARG 163 HB3 0.01 0.16 0.09 -0.04 1.80 2.02 2goyB1 ARG 163 HG2 -0.03 0.11 -0.28 -0.04 1.67 1.43 2goyB1 ARG 163 HG3 -0.01 0.00 -0.10 -0.04 1.67 1.52 2goyB1 ARG 163 HD2 -0.02 0.33 -0.04 -0.04 3.22 3.45 2goyB1 ARG 163 HD3 -0.04 -0.11 -0.08 -0.04 3.22 2.94 2goyB1 ARG 164 H 0.01 0.87 0.33 -0.55 8.46 9.12 2goyB1 ARG 164 HA 0.02 -0.02 0.47 -0.75 4.34 4.06 2goyB1 ARG 164 HB2 0.02 0.15 0.28 -0.04 1.90 2.31 2goyB1 ARG 164 HB3 0.02 -0.04 0.02 -0.04 1.80 1.76 2goyB1 ARG 164 HG2 0.01 -0.22 0.09 -0.04 1.67 1.52 2goyB1 ARG 164 HG3 0.01 -0.01 0.06 -0.04 1.67 1.69 2goyB1 ARG 164 HD2 0.01 0.11 -0.05 -0.04 3.22 3.25 2goyB1 ARG 164 HD3 0.01 0.08 -0.26 -0.04 3.22 3.00 2goyB1 ASP 165 H 0.03 0.20 0.01 -0.55 8.40 8.09 2goyB1 ASP 165 HA 0.07 0.16 0.34 -0.75 4.63 4.44 2goyB1 ASP 165 HB2 0.05 0.04 0.14 -0.04 2.71 2.90 2goyB1 ASP 165 HB3 0.04 0.03 0.11 -0.04 2.70 2.84 2goyB1 GLN 166 H 0.06 0.15 -0.81 -0.55 8.47 7.31 2goyB1 GLN 166 HA 0.08 0.03 0.45 -0.75 4.36 4.16 2goyB1 GLN 166 HB2 0.06 -0.05 0.07 -0.04 2.15 2.18 2goyB1 GLN 166 HB3 0.05 -0.06 0.01 -0.04 2.02 1.98 2goyB1 GLN 166 HG2 0.06 0.26 -0.06 -0.04 2.40 2.62 2goyB1 GLN 166 HG3 0.08 -0.00 -0.02 -0.04 2.39 2.40 2goyB1 GLN 166 HE21 0.04 -0.04 -0.03 -0.04 6.97 6.90 2goyB1 GLN 166 HE22 0.05 0.01 0.00 -0.04 7.69 7.71 2goyB1 SER 167 H 0.11 0.30 -0.64 -0.55 8.46 7.68 2goyB1 SER 167 HA 0.09 0.12 0.74 -0.75 4.49 4.68 2goyB1 SER 167 HB2 0.04 -0.07 0.06 -0.04 3.95 3.93 2goyB1 SER 167 HB3 0.05 0.07 0.08 -0.04 3.93 4.09 2goyB1 PRO 168 HA -0.73 0.00 0.36 -0.51 4.44 3.56 2goyB1 PRO 168 HB2 -0.08 -0.17 0.15 -0.04 2.28 2.14 2goyB1 PRO 168 HB3 -0.14 0.08 0.08 -0.04 2.02 1.99 2goyB1 PRO 168 HG2 -0.01 0.07 0.09 -0.04 2.03 2.14 2goyB1 PRO 168 HG3 -0.05 0.05 0.10 -0.04 2.03 2.09 2goyB1 PRO 168 HD2 0.00 0.08 0.16 -0.04 3.68 3.88 2goyB1 PRO 168 HD3 0.04 0.19 0.25 -0.04 3.65 4.08 2goyB1 GLY 169 H -0.05 -0.26 -0.01 -0.55 8.43 7.57 2goyB1 GLY 169 HA2 -0.00 0.11 0.30 -0.51 4.01 3.91 2goyB1 GLY 169 HA3 -0.03 0.15 0.57 -0.51 4.01 4.19 2goyB1 THR 170 H -0.02 -0.14 0.09 -0.55 8.28 7.66 2goyB1 THR 170 HA -0.00 0.11 0.40 -0.75 4.39 4.14 2goyB1 THR 170 HB 0.00 0.05 0.18 -0.04 4.32 4.50 2goyB1 THR 170 HG23 -0.01 -0.00 0.04 -0.04 1.22 1.21 2goyB1 ARG 171 H 0.00 0.23 -1.92 -0.55 8.46 6.23 2goyB1 ARG 171 HA 0.01 0.03 0.17 -0.75 4.34 3.80 2goyB1 ARG 171 HB2 0.01 0.30 0.01 -0.04 1.90 2.18 2goyB1 ARG 171 HB3 0.01 -0.17 0.17 -0.04 1.80 1.77 2goyB1 ARG 171 HG2 0.01 0.01 -0.19 -0.04 1.67 1.45 2goyB1 ARG 171 HG3 0.01 -0.01 -0.03 -0.04 1.67 1.60 2goyB1 ARG 171 HD2 0.01 -0.06 0.05 -0.04 3.22 3.18 2goyB1 ARG 171 HD3 0.01 0.09 0.07 -0.04 3.22 3.34 2goyB1 SER 172 H 0.01 0.16 0.08 -0.55 8.46 8.17 2goyB1 SER 172 HA 0.02 0.04 0.67 -0.75 4.49 4.46 2goyB1 SER 172 HB2 0.01 0.03 0.16 -0.04 3.95 4.11 2goyB1 SER 172 HB3 0.01 0.07 0.03 -0.04 3.93 4.00 2goyB1 GLN 173 H 0.01 0.12 0.14 -0.55 8.47 8.19 2goyB1 GLN 173 HA 0.01 0.24 0.85 -0.75 4.36 4.70 2goyB1 GLN 173 HB2 0.02 -0.03 -0.08 -0.04 2.15 2.02 2goyB1 GLN 173 HB3 0.01 0.00 0.04 -0.04 2.02 2.04 2goyB1 GLN 173 HG2 0.01 -0.02 -0.11 -0.04 2.40 2.24 2goyB1 GLN 173 HG3 0.01 0.07 -0.49 -0.04 2.39 1.94 2goyB1 GLN 173 HE21 0.02 -0.08 -0.05 -0.04 6.97 6.83 2goyB1 GLN 173 HE22 0.02 -0.02 -0.07 -0.04 7.69 7.57 2goyB1 VAL 174 H 0.01 -0.02 0.01 -0.55 8.24 7.69 2goyB1 VAL 174 HA -0.00 0.18 0.82 -0.75 4.13 4.37 2goyB1 VAL 174 HB 0.00 -0.02 -0.11 -0.04 2.12 1.95 2goyB1 VAL 174 HG13 0.01 -0.03 -0.12 -0.04 0.97 0.78 2goyB1 VAL 174 HG23 -0.02 0.01 -0.30 -0.04 0.95 0.60 2goyB1 ALA 175 H -0.01 0.17 0.12 -0.55 8.40 8.13 2goyB1 ALA 175 HA -0.01 0.15 0.69 -0.75 4.34 4.42 2goyB1 ALA 175 HB3 -0.01 0.03 0.03 -0.04 1.41 1.41 2goyB1 VAL 176 H -0.01 0.21 0.13 -0.55 8.24 8.03 2goyB1 VAL 176 HA -0.00 0.14 0.38 -0.75 4.13 3.90 2goyB1 VAL 176 HB 0.04 -0.04 -0.03 -0.04 2.12 2.06 2goyB1 VAL 176 HG13 0.01 0.06 0.06 -0.04 0.97 1.06 2goyB1 VAL 176 HG23 0.03 0.01 -0.29 -0.04 0.95 0.65 2goyB1 LEU 177 H -0.05 0.17 -0.19 -0.55 8.37 7.75 2goyB1 LEU 177 HA -0.29 0.32 0.82 -0.75 4.35 4.44 2goyB1 LEU 177 HB2 -0.19 0.04 -0.20 -0.04 1.64 1.25 2goyB1 LEU 177 HB3 -0.10 -0.12 0.01 -0.04 1.64 1.39 2goyB1 LEU 177 HG -0.20 -0.03 -0.26 -0.04 1.64 1.11 2goyB1 LEU 177 HD13 -1.23 0.04 -0.05 -0.04 0.93 -0.36 2goyB1 LEU 177 HD23 -0.16 -0.02 -0.21 -0.04 0.89 0.46 2goyB1 GLU 178 H -0.18 0.57 0.30 -0.55 8.60 8.75 2goyB1 GLU 178 HA -0.03 0.05 0.50 -0.75 4.29 4.06 2goyB1 GLU 178 HB2 -0.01 -0.02 0.15 -0.04 2.09 2.16 2goyB1 GLU 178 HB3 -0.03 0.10 -0.17 -0.04 1.99 1.85 2goyB1 GLU 178 HG2 -0.05 0.06 -0.20 -0.04 2.34 2.11 2goyB1 GLU 178 HG3 -0.00 0.01 -0.44 -0.04 2.34 1.86 2goyB1 ILE 179 H -0.01 0.00 0.16 -0.55 8.25 7.86 2goyB1 ILE 179 HA -0.10 0.15 0.75 -0.75 4.18 4.23 2goyB1 ILE 179 HB -0.03 0.00 -0.01 -0.04 1.89 1.81 2goyB1 ILE 179 HG12 -0.01 0.05 0.01 -0.04 1.49 1.50 2goyB1 ILE 179 HG13 0.02 -0.01 -0.02 -0.04 1.21 1.15 2goyB1 ILE 179 HG23 -0.20 0.03 -0.03 -0.04 0.93 0.68 2goyB1 ILE 179 HD13 0.01 0.03 0.13 -0.04 0.88 1.00 2goyB1 ASP 180 H 0.01 0.83 0.40 -0.55 8.40 9.09 2goyB1 ASP 180 HA 0.16 -0.01 0.37 -0.75 4.63 4.40 2goyB1 ASP 180 HB2 0.26 0.14 -0.02 -0.04 2.71 3.05 2goyB1 ASP 180 HB3 0.13 -0.01 0.23 -0.04 2.70 3.02 2goyB1 GLY 181 H 0.07 0.17 0.28 -0.55 8.43 8.41 2goyB1 GLY 181 HA2 0.01 0.12 0.37 -0.51 4.01 3.99 2goyB1 GLY 181 HA3 0.02 0.01 0.38 -0.51 4.01 3.92 2goyB1 ALA 182 H 0.11 -0.13 -0.63 -0.55 8.40 7.20 2goyB1 ALA 182 HA -0.16 0.26 0.98 -0.75 4.34 4.67 2goyB1 ALA 182 HB3 -0.15 -0.01 -0.06 -0.04 1.41 1.14 2goyB1 PHE 183 H 0.23 -0.09 0.03 -0.55 8.34 7.96 2goyB1 PHE 183 HA -0.06 0.25 0.93 -0.75 4.62 4.99 2goyB1 PHE 183 HB2 -0.12 -0.01 -0.03 -0.04 3.15 2.95 2goyB1 PHE 183 HB3 -0.13 0.10 0.05 -0.04 3.06 3.04 2goyB1 PHE 183 HD2 -0.05 -0.03 -0.06 -0.04 7.28 7.09 2goyB1 PHE 183 HE2 -0.00 -0.03 -0.10 -0.04 7.38 7.21 2goyB1 PHE 183 HZ -0.01 -0.04 -0.11 -0.04 7.32 7.11 2goyB1 SER 184 H 0.06 0.19 0.11 -0.55 8.46 8.28 2goyB1 SER 184 HA -0.00 0.25 0.63 -0.75 4.49 4.61 2goyB1 SER 184 HB2 -0.02 -0.04 0.28 -0.04 3.95 4.13 2goyB1 SER 184 HB3 -0.02 0.12 0.04 -0.04 3.93 4.03 2goyB1 THR 185 H -0.03 0.54 0.09 -0.55 8.28 8.34 2goyB1 THR 185 HA -0.02 0.17 0.65 -0.75 4.39 4.44 2goyB1 THR 185 HB -0.01 -0.06 0.07 -0.04 4.32 4.27 2goyB1 THR 185 HG23 -0.02 0.08 -0.26 -0.04 1.22 0.98 2goyB1 PRO 186 HA -0.00 0.06 0.34 -0.51 4.44 4.33 2goyB1 PRO 186 HB2 -0.00 -0.00 0.03 -0.04 2.28 2.27 2goyB1 PRO 186 HB3 0.00 0.03 0.06 -0.04 2.02 2.06 2goyB1 PRO 186 HG2 -0.01 0.04 0.05 -0.04 2.03 2.07 2goyB1 PRO 186 HG3 -0.01 0.04 0.03 -0.04 2.03 2.06 2goyB1 PRO 186 HD2 -0.01 0.07 0.16 -0.04 3.68 3.85 2goyB1 PRO 186 HD3 -0.02 0.19 0.14 -0.04 3.65 3.92 2goyB1 GLU 187 H -0.00 0.03 -0.29 -0.55 8.60 7.79 2goyB1 GLU 187 HA 0.01 0.04 0.38 -0.75 4.29 3.97 2goyB1 GLU 187 HB2 0.00 0.01 0.03 -0.04 2.09 2.10 2goyB1 GLU 187 HB3 0.01 0.01 0.03 -0.04 1.99 1.99 2goyB1 GLU 187 HG2 -0.00 -0.07 0.04 -0.04 2.34 2.26 2goyB1 GLU 187 HG3 -0.00 0.03 0.01 -0.04 2.34 2.34 2goyB1 LYS 188 H 0.00 -0.00 -0.15 -0.55 8.42 7.71 2goyB1 LYS 188 HA 0.03 0.22 0.94 -0.75 4.32 4.76 2goyB1 LYS 188 HB2 0.01 -0.06 -0.00 -0.04 1.87 1.78 2goyB1 LYS 188 HB3 0.00 -0.08 0.17 -0.04 1.79 1.83 2goyB1 LYS 188 HG2 0.00 -0.04 0.04 -0.04 1.46 1.42 2goyB1 LYS 188 HG3 0.00 0.08 -0.04 -0.04 1.46 1.46 2goyB1 LYS 188 HD2 0.05 0.08 0.08 -0.04 1.69 1.86 2goyB1 LYS 188 HD3 0.04 -0.13 0.04 -0.04 1.68 1.59 2goyB1 LYS 188 HE2 0.05 0.27 0.07 -0.04 2.99 3.34 2goyB1 LYS 188 HE3 0.09 -0.14 0.01 -0.04 2.99 2.91 2goyB1 PRO 189 HA -0.09 -0.10 0.58 -0.51 4.44 4.32 2goyB1 PRO 189 HB2 -0.36 -0.07 -0.02 -0.04 2.28 1.79 2goyB1 PRO 189 HB3 -0.07 0.03 0.04 -0.04 2.02 1.98 2goyB1 PRO 189 HG2 0.11 0.02 0.05 -0.04 2.03 2.17 2goyB1 PRO 189 HG3 0.11 -0.01 0.05 -0.04 2.03 2.14 2goyB1 PRO 189 HD2 0.06 0.08 0.25 -0.04 3.68 4.02 2goyB1 PRO 189 HD3 0.03 0.31 -0.13 -0.04 3.65 3.82 2goyB1 LEU 190 H -0.22 0.07 0.20 -0.55 8.37 7.86 2goyB1 LEU 190 HA -0.01 0.45 0.90 -0.75 4.35 4.94 2goyB1 LEU 190 HB2 -0.02 0.12 -0.18 -0.04 1.64 1.51 2goyB1 LEU 190 HB3 0.02 -0.27 0.07 -0.04 1.64 1.41 2goyB1 LEU 190 HG -0.04 0.40 -0.01 -0.04 1.64 1.95 2goyB1 LEU 190 HD13 -0.22 -0.05 -0.10 -0.04 0.93 0.53 2goyB1 LEU 190 HD23 0.11 -0.04 -0.25 -0.04 0.89 0.67 2goyB1 TYR 191 H 0.19 0.69 0.39 -0.55 8.29 9.00 2goyB1 TYR 191 HA -0.01 0.07 0.99 -0.75 4.56 4.86 2goyB1 TYR 191 HB2 -0.22 0.01 0.11 -0.04 3.06 2.92 2goyB1 TYR 191 HB3 -0.22 -0.03 0.03 -0.04 2.98 2.72 2goyB1 TYR 191 HD2 0.12 0.11 -0.04 -0.04 7.15 7.30 2goyB1 TYR 191 HE2 0.14 0.02 -0.08 -0.04 6.85 6.89 2goyB1 LYS 192 H -0.04 0.67 0.41 -0.55 8.42 8.90 2goyB1 LYS 192 HA 0.02 0.31 1.20 -0.75 4.32 5.10 2goyB1 LYS 192 HB2 0.33 -0.07 -0.11 -0.04 1.87 1.98 2goyB1 LYS 192 HB3 -0.01 -0.06 0.01 -0.04 1.79 1.69 2goyB1 LYS 192 HG2 -0.51 0.15 -0.09 -0.04 1.46 0.97 2goyB1 LYS 192 HG3 -1.63 0.04 -0.03 -0.04 1.46 -0.20 2goyB1 LYS 192 HD2 -0.65 -0.05 -0.10 -0.04 1.69 0.84 2goyB1 LYS 192 HD3 0.33 -0.06 -0.09 -0.04 1.68 1.82 2goyB1 LYS 192 HE2 -0.01 -0.02 -0.15 -0.04 2.99 2.77 2goyB1 LYS 192 HE3 -0.17 0.05 -0.19 -0.04 2.99 2.64 2goyB1 PHE 193 H 0.05 0.62 0.44 -0.55 8.34 8.90 2goyB1 PHE 193 HA -0.10 0.29 1.07 -0.75 4.62 5.13 2goyB1 PHE 193 HB2 -0.17 -0.07 0.07 -0.04 3.15 2.95 2goyB1 PHE 193 HB3 -0.12 -0.00 0.08 -0.04 3.06 2.98 2goyB1 PHE 193 HD2 -0.13 0.04 -0.08 -0.04 7.28 7.07 2goyB1 PHE 193 HE2 -0.32 -0.00 -0.12 -0.04 7.38 6.90 2goyB1 PHE 193 HZ 0.04 0.03 -0.10 -0.04 7.32 7.24 2goyB1 ASN 194 H 0.04 0.73 0.23 -0.55 8.53 8.98 2goyB1 ASN 194 HA -0.09 0.24 0.89 -0.75 4.76 5.06 2goyB1 ASN 194 HB2 -0.04 0.18 0.08 -0.04 2.88 3.06 2goyB1 ASN 194 HB3 -0.05 -0.03 0.05 -0.04 2.79 2.72 2goyB1 ASN 194 HD21 -0.07 -0.08 -0.18 -0.04 7.03 6.65 2goyB1 ASN 194 HD22 -0.05 0.36 -0.10 -0.04 7.74 7.91 2goyB1 PRO 195 HA -0.00 0.10 0.44 -0.51 4.44 4.47 2goyB1 PRO 195 HB2 -0.06 -0.06 0.05 -0.04 2.28 2.16 2goyB1 PRO 195 HB3 -0.04 0.07 0.05 -0.04 2.02 2.06 2goyB1 PRO 195 HG2 -0.09 0.05 -0.05 -0.04 2.03 1.90 2goyB1 PRO 195 HG3 -0.05 0.07 -0.06 -0.04 2.03 1.95 2goyB1 PRO 195 HD2 -0.07 0.20 0.05 -0.04 3.68 3.82 2goyB1 PRO 195 HD3 -0.01 0.08 -0.35 -0.04 3.65 3.34 2goyB1 LEU 196 H -0.06 0.17 -0.14 -0.55 8.37 7.79 2goyB1 LEU 196 HA -0.05 0.04 0.46 -0.75 4.35 4.05 2goyB1 LEU 196 HB2 -0.06 0.09 -0.07 -0.04 1.64 1.55 2goyB1 LEU 196 HB3 -0.06 0.00 0.07 -0.04 1.64 1.62 2goyB1 LEU 196 HG -0.13 -0.00 -0.03 -0.04 1.64 1.44 2goyB1 LEU 196 HD13 -0.11 -0.02 -0.09 -0.04 0.93 0.67 2goyB1 LEU 196 HD23 -0.11 -0.03 0.02 -0.04 0.89 0.72 2goyB1 SER 197 H -0.02 0.51 -0.67 -0.55 8.46 7.73 2goyB1 SER 197 HA -0.01 0.01 0.37 -0.75 4.49 4.10 2goyB1 SER 197 HB2 -0.02 0.10 -0.07 -0.04 3.95 3.93 2goyB1 SER 197 HB3 -0.01 0.04 0.06 -0.04 3.93 3.98 2goyB1 SER 198 H -0.00 0.26 -0.11 -0.55 8.46 8.06 2goyB1 SER 198 HA 0.01 0.09 0.72 -0.75 4.49 4.55 2goyB1 SER 198 HB2 0.01 -0.05 0.15 -0.04 3.95 4.02 2goyB1 SER 198 HB3 0.01 0.04 0.08 -0.04 3.93 4.01 2goyB1 MET 199 H -0.01 0.38 -0.42 -0.55 8.47 7.88 2goyB1 MET 199 HA -0.00 0.05 0.66 -0.75 4.52 4.48 2goyB1 MET 199 HB2 -0.04 -0.02 0.07 -0.04 2.15 2.13 2goyB1 MET 199 HB3 -0.04 0.05 0.08 -0.04 2.03 2.08 2goyB1 MET 199 HG2 -0.03 0.00 -0.12 -0.04 2.63 2.44 2goyB1 MET 199 HG3 -0.02 0.00 0.01 -0.04 2.56 2.51 2goyB1 MET 199 HE3 -0.11 0.02 -0.13 -0.04 2.10 1.83 2goyB1 THR 200 H 0.01 0.13 0.20 -0.55 8.28 8.07 2goyB1 THR 200 HA 0.02 0.15 0.60 -0.75 4.39 4.40 2goyB1 THR 200 HB 0.03 -0.02 0.15 -0.04 4.32 4.43 2goyB1 THR 200 HG23 0.02 0.06 0.08 -0.04 1.22 1.34 2goyB1 SER 201 H 0.04 0.22 0.14 -0.55 8.46 8.31 2goyB1 SER 201 HA 0.09 0.10 0.36 -0.75 4.49 4.29 2goyB1 SER 201 HB2 0.04 0.06 0.12 -0.04 3.95 4.12 2goyB1 SER 201 HB3 0.04 -0.01 0.11 -0.04 3.93 4.04 2goyB1 GLU 202 H 0.05 0.13 -0.08 -0.55 8.60 8.16 2goyB1 GLU 202 HA 0.10 0.11 0.36 -0.75 4.29 4.10 2goyB1 GLU 202 HB2 0.03 0.05 0.10 -0.04 2.09 2.23 2goyB1 GLU 202 HB3 0.04 -0.04 0.05 -0.04 1.99 1.99 2goyB1 GLU 202 HG2 0.04 0.01 -0.21 -0.04 2.34 2.14 2goyB1 GLU 202 HG3 0.04 0.03 0.04 -0.04 2.34 2.40 2goyB1 GLU 203 H 0.05 0.07 -0.44 -0.55 8.60 7.74 2goyB1 GLU 203 HA 0.06 0.09 0.48 -0.75 4.29 4.16 2goyB1 GLU 203 HB2 0.02 0.08 0.13 -0.04 2.09 2.28 2goyB1 GLU 203 HB3 0.04 0.03 0.04 -0.04 1.99 2.05 2goyB1 GLU 203 HG2 0.04 0.07 0.03 -0.04 2.34 2.43 2goyB1 GLU 203 HG3 0.03 -0.10 0.03 -0.04 2.34 2.26 2goyB1 VAL 204 H 0.02 0.54 -0.05 -0.55 8.24 8.20 2goyB1 VAL 204 HA -0.12 0.02 0.45 -0.75 4.13 3.73 2goyB1 VAL 204 HB -0.05 0.09 0.18 -0.04 2.12 2.30 2goyB1 VAL 204 HG13 -0.40 -0.03 -0.08 -0.04 0.97 0.42 2goyB1 VAL 204 HG23 -0.08 0.02 -0.09 -0.04 0.95 0.76 2goyB1 TRP 205 H 0.17 0.58 -0.10 -0.55 7.97 8.07 2goyB1 TRP 205 HA -0.06 0.04 0.55 -0.75 4.62 4.39 2goyB1 TRP 205 HB2 -0.07 0.06 0.09 -0.04 3.23 3.27 2goyB1 TRP 205 HB3 -0.11 0.02 -0.02 -0.04 3.23 3.08 2goyB1 TRP 205 HD1 -0.10 0.03 -0.01 -0.04 7.22 7.10 2goyB1 TRP 205 HE1 -0.24 -0.02 0.02 -0.04 10.20 9.93 2goyB1 TRP 205 HE3 -0.28 -0.01 -0.00 -0.04 7.59 7.26 2goyB1 TRP 205 HZ2 -1.96 -0.03 -0.00 -0.04 7.44 5.41 2goyB1 TRP 205 HZ3 -1.08 0.06 -0.10 -0.04 7.13 5.96 2goyB1 TRP 205 HH2 -0.44 -0.01 -0.09 -0.04 7.19 6.61 2goyB1 GLY 206 H 0.13 0.47 -0.12 -0.55 8.43 8.37 2goyB1 GLY 206 HA2 0.09 0.04 0.43 -0.51 4.01 4.06 2goyB1 GLY 206 HA3 0.08 0.04 0.33 -0.51 4.01 3.95 2goyB1 TYR 207 H 0.14 0.41 -0.40 -0.55 8.29 7.89 2goyB1 TYR 207 HA -0.02 0.02 0.40 -0.75 4.56 4.20 2goyB1 TYR 207 HB2 -0.04 0.05 0.15 -0.04 3.06 3.18 2goyB1 TYR 207 HB3 -0.10 0.16 0.24 -0.04 2.98 3.24 2goyB1 TYR 207 HD2 -0.04 0.01 -0.17 -0.04 7.15 6.91 2goyB1 TYR 207 HE2 0.01 -0.00 -0.06 -0.04 6.85 6.76 2goyB1 ILE 208 H 0.03 0.57 0.06 -0.55 8.25 8.36 2goyB1 ILE 208 HA 0.08 -0.01 0.29 -0.75 4.18 3.78 2goyB1 ILE 208 HB -0.32 -0.04 0.08 -0.04 1.89 1.57 2goyB1 ILE 208 HG12 -0.02 -0.04 -0.17 -0.04 1.49 1.22 2goyB1 ILE 208 HG13 -0.35 -0.07 -0.19 -0.04 1.21 0.55 2goyB1 ILE 208 HG23 -0.79 0.01 0.12 -0.04 0.93 0.23 2goyB1 ILE 208 HD13 0.03 0.03 -0.55 -0.04 0.88 0.35 2goyB1 ARG 209 H 0.04 0.66 -0.18 -0.55 8.46 8.43 2goyB1 ARG 209 HA 0.06 0.04 0.39 -0.75 4.34 4.08 2goyB1 ARG 209 HB2 0.08 0.09 0.13 -0.04 1.90 2.16 2goyB1 ARG 209 HB3 0.05 -0.04 -0.01 -0.04 1.80 1.77 2goyB1 ARG 209 HG2 0.09 -0.02 0.00 -0.04 1.67 1.70 2goyB1 ARG 209 HG3 0.31 -0.03 0.04 -0.04 1.67 1.95 2goyB1 ARG 209 HD2 0.05 -0.05 -0.04 -0.04 3.22 3.14 2goyB1 ARG 209 HD3 0.14 -0.01 -0.10 -0.04 3.22 3.20 2goyB1 MET 210 H -0.01 0.49 -0.22 -0.55 8.47 8.18 2goyB1 MET 210 HA -0.02 -0.02 0.41 -0.75 4.52 4.15 2goyB1 MET 210 HB2 -0.09 0.19 0.34 -0.04 2.15 2.55 2goyB1 MET 210 HB3 -0.10 -0.07 0.00 -0.04 2.03 1.82 2goyB1 MET 210 HG2 -0.00 0.03 0.12 -0.04 2.63 2.74 2goyB1 MET 210 HG3 -0.03 -0.11 0.02 -0.04 2.56 2.40 2goyB1 MET 210 HE3 -0.03 -0.01 -0.03 -0.04 2.10 1.99 2goyB1 LEU 211 H -0.17 0.49 0.04 -0.55 8.37 8.18 2goyB1 LEU 211 HA -0.07 0.06 0.49 -0.75 4.35 4.09 2goyB1 LEU 211 HB2 -0.17 -0.01 -0.02 -0.04 1.64 1.40 2goyB1 LEU 211 HB3 -0.06 0.01 0.09 -0.04 1.64 1.63 2goyB1 LEU 211 HG -0.18 -0.01 -0.01 -0.04 1.64 1.40 2goyB1 LEU 211 HD13 -0.67 -0.04 0.04 -0.04 0.93 0.21 2goyB1 LEU 211 HD23 -0.23 -0.02 -0.03 -0.04 0.89 0.57 2goyB1 GLU 212 H -0.01 0.16 -1.07 -0.55 8.60 7.14 2goyB1 GLU 212 HA 0.05 0.08 0.30 -0.75 4.29 3.97 2goyB1 GLU 212 HB2 0.01 0.08 -0.24 -0.04 2.09 1.90 2goyB1 GLU 212 HB3 0.02 -0.09 0.19 -0.04 1.99 2.07 2goyB1 GLU 212 HG2 0.04 -0.06 0.06 -0.04 2.34 2.33 2goyB1 GLU 212 HG3 0.02 0.23 -0.01 -0.04 2.34 2.53 2goyB1 LEU 213 H 0.05 0.39 -0.04 -0.55 8.37 8.21 2goyB1 LEU 213 HA 0.01 0.12 0.41 -0.75 4.35 4.14 2goyB1 LEU 213 HB2 0.08 -0.11 -0.03 -0.04 1.64 1.54 2goyB1 LEU 213 HB3 0.14 0.07 0.01 -0.04 1.64 1.82 2goyB1 LEU 213 HG 0.22 0.04 -0.06 -0.04 1.64 1.80 2goyB1 LEU 213 HD13 0.04 0.04 -0.21 -0.04 0.93 0.76 2goyB1 LEU 213 HD23 0.26 -0.05 -0.12 -0.04 0.89 0.94 2goyB1 PRO 214 HA -0.08 0.12 0.54 -0.51 4.44 4.52 2goyB1 PRO 214 HB2 0.08 -0.04 -0.07 -0.04 2.28 2.21 2goyB1 PRO 214 HB3 -0.21 0.09 0.00 -0.04 2.02 1.87 2goyB1 PRO 214 HG2 0.34 -0.08 -0.03 -0.04 2.03 2.21 2goyB1 PRO 214 HG3 -0.11 0.06 -0.05 -0.04 2.03 1.89 2goyB1 PRO 214 HD2 0.08 0.03 0.16 -0.04 3.68 3.91 2goyB1 PRO 214 HD3 -0.45 0.24 0.11 -0.04 3.65 3.51 2goyB1 TYR 215 H -0.55 0.28 0.09 -0.55 8.29 7.55 2goyB1 TYR 215 HA -0.44 0.10 0.62 -0.75 4.56 4.08 2goyB1 TYR 215 HB2 0.30 -0.06 -0.06 -0.04 3.06 3.20 2goyB1 TYR 215 HB3 -0.11 0.07 -0.23 -0.04 2.98 2.66 2goyB1 TYR 215 HD2 0.22 0.14 -0.28 -0.04 7.15 7.19 2goyB1 TYR 215 HE2 0.09 0.03 -0.11 -0.04 6.85 6.83 2goyB1 ASN 216 H -0.60 0.12 0.00 -0.55 8.53 7.51 2goyB1 ASN 216 HA -0.62 0.06 0.37 -0.75 4.76 3.81 2goyB1 ASN 216 HB2 -0.14 0.25 0.17 -0.04 2.88 3.11 2goyB1 ASN 216 HB3 -0.51 -0.07 0.04 -0.04 2.79 2.21 2goyB1 ASN 216 HD21 -0.11 -0.16 -0.11 -0.04 7.03 6.61 2goyB1 ASN 216 HD22 0.05 0.52 0.14 -0.04 7.74 8.40 2goyB1 SER 217 H -0.20 0.18 0.18 -0.55 8.46 8.08 2goyB1 SER 217 HA -0.11 0.18 0.39 -0.75 4.49 4.19 2goyB1 SER 217 HB2 -0.08 -0.09 0.06 -0.04 3.95 3.79 2goyB1 SER 217 HB3 -0.06 0.06 0.05 -0.04 3.93 3.94 2goyB1 LEU 218 H -0.23 0.02 -0.39 -0.55 8.37 7.22 2goyB1 LEU 218 HA -0.08 0.10 0.32 -0.75 4.35 3.93 2goyB1 LEU 218 HB2 -0.49 0.02 -0.11 -0.04 1.64 1.03 2goyB1 LEU 218 HB3 -0.76 0.04 -0.05 -0.04 1.64 0.83 2goyB1 LEU 218 HG -0.36 -0.12 -0.03 -0.04 1.64 1.09 2goyB1 LEU 218 HD13 -0.96 0.00 -0.06 -0.04 0.93 -0.13 2goyB1 LEU 218 HD23 -0.66 0.02 -0.03 -0.04 0.89 0.19 2goyB1 HIS 219 H -0.07 0.47 -0.45 -0.55 8.41 7.83 2goyB1 HIS 219 HA 0.04 0.38 0.47 -0.75 4.63 4.75 2goyB1 HIS 219 HB2 0.38 0.12 -0.04 -0.04 3.26 3.68 2goyB1 HIS 219 HB3 -0.27 -0.01 0.05 -0.04 3.20 2.93 2goyB1 HIS 219 HD2 0.49 -0.01 -0.09 -0.04 6.97 7.31 2goyB1 HIS 219 HE1 0.27 0.09 -0.04 -0.04 7.75 8.03 2goyB1 GLU 220 H 0.11 0.47 -0.44 -0.55 8.60 8.20 2goyB1 GLU 220 HA 0.01 0.16 0.73 -0.75 4.29 4.43 2goyB1 GLU 220 HB2 0.07 0.16 0.09 -0.04 2.09 2.37 2goyB1 GLU 220 HB3 0.05 -0.02 0.14 -0.04 1.99 2.11 2goyB1 GLU 220 HG2 0.13 0.01 -0.03 -0.04 2.34 2.41 2goyB1 GLU 220 HG3 0.36 -0.05 -0.13 -0.04 2.34 2.47 2goyB1 ARG 221 H 0.09 0.43 -0.27 -0.55 8.46 8.15 2goyB1 ARG 221 HA 0.02 0.22 0.90 -0.75 4.34 4.73 2goyB1 ARG 221 HB2 0.23 0.00 0.10 -0.04 1.90 2.19 2goyB1 ARG 221 HB3 0.12 -0.00 0.17 -0.04 1.80 2.04 2goyB1 ARG 221 HG2 0.05 0.05 -0.04 -0.04 1.67 1.69 2goyB1 ARG 221 HG3 0.05 0.01 -0.24 -0.04 1.67 1.45 2goyB1 ARG 221 HD2 0.04 0.00 -0.05 -0.04 3.22 3.17 2goyB1 ARG 221 HD3 0.03 -0.10 -0.11 -0.04 3.22 2.99 2goyB1 GLY 222 H -0.01 0.19 -0.19 -0.55 8.43 7.88 2goyB1 GLY 222 HA2 -0.11 0.05 0.24 -0.51 4.01 3.68 2goyB1 GLY 222 HA3 -0.17 0.21 0.83 -0.51 4.01 4.37 2goyB1 TYR 223 H 0.15 0.32 -0.01 -0.55 8.29 8.20 2goyB1 TYR 223 HA -0.05 0.09 0.69 -0.75 4.56 4.55 2goyB1 TYR 223 HB2 -0.13 -0.05 -0.34 -0.04 3.06 2.51 2goyB1 TYR 223 HB3 -0.10 0.00 -0.33 -0.04 2.98 2.52 2goyB1 TYR 223 HD2 -0.09 0.13 -0.13 -0.04 7.15 7.01 2goyB1 TYR 223 HE2 -0.00 0.07 -0.23 -0.04 6.85 6.65 2goyB1 ILE 224 H 0.07 0.13 0.16 -0.55 8.25 8.07 2goyB1 ILE 224 HA 0.18 0.18 0.83 -0.75 4.18 4.61 2goyB1 ILE 224 HB 0.01 -0.03 0.18 -0.04 1.89 2.01 2goyB1 ILE 224 HG12 -0.11 0.03 -0.12 -0.04 1.49 1.25 2goyB1 ILE 224 HG13 -0.06 0.08 -0.24 -0.04 1.21 0.95 2goyB1 ILE 224 HG23 0.03 -0.02 -0.06 -0.04 0.93 0.85 2goyB1 ILE 224 HD13 -0.10 0.00 -0.05 -0.04 0.88 0.70 2goyB1 SER 225 H 0.08 0.17 0.20 -0.55 8.46 8.36 2goyB1 SER 225 HA 0.11 0.04 0.77 -0.75 4.49 4.66 2goyB1 SER 225 HB2 0.05 -0.03 0.06 -0.04 3.95 3.99 2goyB1 SER 225 HB3 0.03 0.14 0.18 -0.04 3.93 4.24 2goyB1 ILE 226 H 0.06 0.10 0.09 -0.55 8.25 7.96 2goyB1 ILE 226 HA 0.00 0.25 1.06 -0.75 4.18 4.74 2goyB1 ILE 226 HB -0.01 -0.10 0.06 -0.04 1.89 1.80 2goyB1 ILE 226 HG12 -0.19 0.09 -0.31 -0.04 1.49 1.03 2goyB1 ILE 226 HG13 0.03 -0.02 -0.63 -0.04 1.21 0.54 2goyB1 ILE 226 HG23 -0.18 0.02 -0.18 -0.04 0.93 0.54 2goyB1 ILE 226 HD13 -0.40 -0.03 -0.14 -0.04 0.88 0.27 2goyB1 GLY 227 H -0.01 0.22 0.01 -0.55 8.43 8.10 2goyB1 GLY 227 HA2 -0.07 0.18 0.81 -0.51 4.01 4.43 2goyB1 GLY 227 HA3 -0.18 0.01 0.30 -0.51 4.01 3.64 2goyB1 CYS 228 H -0.06 0.08 0.09 -0.55 8.50 8.05 2goyB1 CYS 228 HA -0.03 0.02 0.54 -0.75 4.58 4.35 2goyB1 CYS 228 HB2 -0.07 -0.10 0.05 -0.04 2.97 2.81 2goyB1 CYS 228 HB3 -0.07 0.27 0.16 -0.04 2.97 3.28 2goyB1 GLU 229 H -0.19 0.48 0.32 -0.55 8.60 8.67 2goyB1 GLU 229 HA -0.99 0.07 0.43 -0.75 4.29 3.05 2goyB1 GLU 229 HB2 -0.51 -0.14 -0.12 -0.04 2.09 1.28 2goyB1 GLU 229 HB3 -0.14 0.09 0.04 -0.04 1.99 1.94 2goyB1 GLU 229 HG2 -0.36 -0.01 0.04 -0.04 2.34 1.98 2goyB1 GLU 229 HG3 -0.12 -0.03 -0.03 -0.04 2.34 2.12 2goyB1 PRO 230 HA 0.39 0.17 0.52 -0.51 4.44 5.01 2goyB1 PRO 230 HB2 0.40 0.00 0.01 -0.04 2.28 2.65 2goyB1 PRO 230 HB3 0.38 0.05 0.10 -0.04 2.02 2.51 2goyB1 PRO 230 HG2 -0.18 -0.05 -0.01 -0.04 2.03 1.75 2goyB1 PRO 230 HG3 -0.05 0.10 0.07 -0.04 2.03 2.10 2goyB1 PRO 230 HD2 -0.06 0.11 0.15 -0.04 3.68 3.84 2goyB1 PRO 230 HD3 0.02 0.13 0.11 -0.04 3.65 3.86 2goyB1 CYS 231 H 0.09 0.14 -0.50 -0.55 8.50 7.68 2goyB1 CYS 231 HA 0.56 0.24 0.93 -0.75 4.58 5.55 2goyB1 CYS 231 HB2 -0.09 -0.04 0.04 -0.04 2.97 2.84 2goyB1 CYS 231 HB3 -0.25 -0.10 0.21 -0.04 2.97 2.78 2goyB1 THR 232 H 0.40 0.43 -0.20 -0.55 8.28 8.35 2goyB1 THR 232 HA 0.27 0.37 1.16 -0.75 4.39 5.43 2goyB1 THR 232 HB 0.44 0.02 0.02 -0.04 4.32 4.75 2goyB1 THR 232 HG23 0.20 -0.02 0.01 -0.04 1.22 1.37 2goyB1 ARG 233 H 0.18 0.70 0.35 -0.55 8.46 9.13 2goyB1 ARG 233 HA 0.05 0.14 0.88 -0.75 4.34 4.65 2goyB1 ARG 233 HB2 -0.47 0.02 0.10 -0.04 1.90 1.50 2goyB1 ARG 233 HB3 -0.86 -0.07 -0.14 -0.04 1.80 0.68 2goyB1 ARG 233 HG2 -0.25 -0.10 0.06 -0.04 1.67 1.34 2goyB1 ARG 233 HG3 -0.34 0.32 -0.18 -0.04 1.67 1.43 2goyB1 ARG 233 HD2 -0.85 -0.00 -0.02 -0.04 3.22 2.31 2goyB1 ARG 233 HD3 -2.66 -0.10 -0.05 -0.04 3.22 0.37 2goyB1 PRO 234 HA -0.61 -0.02 0.37 -0.51 4.44 3.67 2goyB1 PRO 234 HB2 -0.40 0.13 -0.01 -0.04 2.28 1.96 2goyB1 PRO 234 HB3 -1.11 -0.06 -0.18 -0.04 2.02 0.63 2goyB1 PRO 234 HG2 -0.31 0.01 -0.04 -0.04 2.03 1.65 2goyB1 PRO 234 HG3 -0.33 0.06 0.04 -0.04 2.03 1.76 2goyB1 PRO 234 HD2 -0.28 0.08 0.22 -0.04 3.68 3.66 2goyB1 PRO 234 HD3 -0.62 0.09 0.12 -0.04 3.65 3.20 2goyB1 VAL 235 H -0.21 0.49 0.29 -0.55 8.24 8.26 2goyB1 VAL 235 HA -0.15 0.19 0.92 -0.75 4.13 4.34 2goyB1 VAL 235 HB -0.06 -0.05 -0.06 -0.04 2.12 1.90 2goyB1 VAL 235 HG13 -0.06 0.03 -0.28 -0.04 0.97 0.62 2goyB1 VAL 235 HG23 -0.08 -0.01 -0.06 -0.04 0.95 0.76 2goyB1 LEU 236 H -0.08 0.07 0.08 -0.55 8.37 7.89 2goyB1 LEU 236 HA -0.08 0.13 0.41 -0.75 4.35 4.05 2goyB1 LEU 236 HB2 -0.05 -0.06 0.07 -0.04 1.64 1.56 2goyB1 LEU 236 HB3 -0.05 0.10 0.16 -0.04 1.64 1.81 2goyB1 LEU 236 HG -0.08 -0.02 0.03 -0.04 1.64 1.53 2goyB1 LEU 236 HD13 -0.04 -0.00 0.02 -0.04 0.93 0.87 2goyB1 LEU 236 HD23 -0.07 0.01 -0.00 -0.04 0.89 0.79 2goyB1 PRO 237 HA -0.07 0.07 0.57 -0.51 4.44 4.51 2goyB1 PRO 237 HB2 -0.04 0.01 0.10 -0.04 2.28 2.31 2goyB1 PRO 237 HB3 -0.05 0.03 0.10 -0.04 2.02 2.06 2goyB1 PRO 237 HG2 -0.05 0.04 0.09 -0.04 2.03 2.07 2goyB1 PRO 237 HG3 -0.06 0.08 0.07 -0.04 2.03 2.08 2goyB1 PRO 237 HD2 -0.05 0.08 0.22 -0.04 3.68 3.89 2goyB1 PRO 237 HD3 -0.06 0.13 0.20 -0.04 3.65 3.87 2goyB1 ASN 238 H -0.06 0.15 0.16 -0.55 8.53 8.23 2goyB1 ASN 238 HA -0.04 -0.02 0.33 -0.75 4.76 4.27 2goyB1 ASN 238 HB2 -0.02 0.30 0.14 -0.04 2.88 3.26 2goyB1 ASN 238 HB3 -0.01 -0.05 0.09 -0.04 2.79 2.78 2goyB1 ASN 238 HD21 -0.03 -0.00 -0.02 -0.04 7.03 6.94 2goyB1 ASN 238 HD22 -0.03 0.00 0.05 -0.04 7.74 7.72 2goyB1 GLN 239 H -0.04 0.22 -1.02 -0.55 8.47 7.09 2goyB1 GLN 239 HA 0.01 0.02 0.40 -0.75 4.36 4.04 2goyB1 GLN 239 HB2 -0.02 -0.01 -0.03 -0.04 2.15 2.05 2goyB1 GLN 239 HB3 -0.04 0.05 -0.07 -0.04 2.02 1.92 2goyB1 GLN 239 HG2 0.02 0.13 -0.14 -0.04 2.40 2.37 2goyB1 GLN 239 HG3 0.02 -0.03 0.07 -0.04 2.39 2.41 2goyB1 GLN 239 HE21 -0.02 0.06 0.01 -0.04 6.97 6.98 2goyB1 GLN 239 HE22 0.03 -0.02 0.02 -0.04 7.69 7.68 2goyB1 HIS 240 H 0.12 0.09 0.18 -0.55 8.41 8.25 2goyB1 HIS 240 HA 0.00 0.12 0.43 -0.75 4.63 4.43 2goyB1 HIS 240 HB2 0.01 0.10 0.18 -0.04 3.26 3.52 2goyB1 HIS 240 HB3 0.02 -0.08 0.13 -0.04 3.20 3.22 2goyB1 HIS 240 HD2 0.01 0.03 0.10 -0.04 6.97 7.06 2goyB1 HIS 240 HE1 0.03 0.08 -0.49 -0.04 7.75 7.32 2goyB1 GLU 241 H -0.61 0.19 0.16 -0.55 8.60 7.79 2goyB1 GLU 241 HA -0.03 0.13 0.34 -0.75 4.29 3.97 2goyB1 GLU 241 HB2 -0.01 -0.12 0.11 -0.04 2.09 2.03 2goyB1 GLU 241 HB3 -0.13 0.04 0.12 -0.04 1.99 1.98 2goyB1 GLU 241 HG2 -0.25 0.05 0.01 -0.04 2.34 2.11 2goyB1 GLU 241 HG3 0.04 0.09 -0.25 -0.04 2.34 2.18 2goyB1 ARG 242 H 0.72 0.07 -0.43 -0.55 8.46 8.28 2goyB1 ARG 242 HA 0.11 0.14 0.65 -0.75 4.34 4.49 2goyB1 ARG 242 HB2 0.22 0.08 0.00 -0.04 1.90 2.16 2goyB1 ARG 242 HB3 0.10 -0.01 -0.00 -0.04 1.80 1.86 2goyB1 ARG 242 HG2 0.07 -0.04 0.07 -0.04 1.67 1.73 2goyB1 ARG 242 HG3 0.09 0.06 0.01 -0.04 1.67 1.79 2goyB1 ARG 242 HD2 0.15 -0.03 0.06 -0.04 3.22 3.36 2goyB1 ARG 242 HD3 0.08 -0.02 0.15 -0.04 3.22 3.40 2goyB1 GLU 243 H 0.16 0.34 -0.17 -0.55 8.60 8.39 2goyB1 GLU 243 HA 0.12 0.16 0.47 -0.75 4.29 4.28 2goyB1 GLU 243 HB2 0.08 0.16 0.08 -0.04 2.09 2.37 2goyB1 GLU 243 HB3 0.08 0.01 0.13 -0.04 1.99 2.17 2goyB1 GLU 243 HG2 0.08 0.07 0.05 -0.04 2.34 2.50 2goyB1 GLU 243 HG3 0.09 -0.11 0.03 -0.04 2.34 2.30 2goyB1 GLY 244 H 0.06 0.15 -0.72 -0.55 8.43 7.38 2goyB1 GLY 244 HA2 0.04 0.18 0.70 -0.51 4.01 4.42 2goyB1 GLY 244 HA3 0.01 0.10 0.31 -0.51 4.01 3.92 2goyB1 ARG 245 H 0.08 0.43 -0.37 -0.55 8.46 8.04 2goyB1 ARG 245 HA -0.24 0.30 1.06 -0.75 4.34 4.71 2goyB1 ARG 245 HB2 -0.17 0.12 0.15 -0.04 1.90 1.96 2goyB1 ARG 245 HB3 -1.06 -0.08 0.02 -0.04 1.80 0.64 2goyB1 ARG 245 HG2 -0.08 -0.04 -0.30 -0.04 1.67 1.21 2goyB1 ARG 245 HG3 -0.18 -0.05 -0.06 -0.04 1.67 1.33 2goyB1 ARG 245 HD2 -0.21 0.23 -0.01 -0.04 3.22 3.20 2goyB1 ARG 245 HD3 -0.13 -0.07 -0.35 -0.04 3.22 2.64 2goyB1 TRP 246 H -0.55 0.52 0.21 -0.55 7.97 7.61 2goyB1 TRP 246 HA -1.87 -0.02 0.35 -0.75 4.62 2.33 2goyB1 TRP 246 HB2 -0.46 0.21 0.02 -0.04 3.23 2.96 2goyB1 TRP 246 HB3 -0.88 -0.09 0.20 -0.04 3.23 2.43 2goyB1 TRP 246 HD1 -0.30 0.02 0.06 -0.04 7.22 6.96 2goyB1 TRP 246 HE1 -0.18 -0.05 0.01 -0.04 10.20 9.94 2goyB1 TRP 246 HE3 -0.28 0.14 -0.12 -0.04 7.59 7.28 2goyB1 TRP 246 HZ2 -0.19 -0.05 -0.02 -0.04 7.44 7.14 2goyB1 TRP 246 HZ3 -0.14 0.03 -0.04 -0.04 7.13 6.95 2goyB1 TRP 246 HH2 -0.12 -0.00 -0.04 -0.04 7.19 6.99 2goyB1 TRP 247 H 0.13 0.10 -0.31 -0.55 7.97 7.35 2goyB1 TRP 247 HA -0.02 0.16 0.29 -0.75 4.62 4.30 2goyB1 TRP 247 HB2 0.07 0.02 0.06 -0.04 3.23 3.34 2goyB1 TRP 247 HB3 0.05 0.16 -0.02 -0.04 3.23 3.38 2goyB1 TRP 247 HD1 0.18 0.02 -0.25 -0.04 7.22 7.13 2goyB1 TRP 247 HE1 0.16 -0.00 -0.06 -0.04 10.20 10.26 2goyB1 TRP 247 HE3 0.10 0.00 -0.32 -0.04 7.59 7.33 2goyB1 TRP 247 HZ2 0.11 -0.01 -0.04 -0.04 7.44 7.47 2goyB1 TRP 247 HZ3 0.25 -0.06 -0.65 -0.04 7.13 6.63 2goyB1 TRP 247 HH2 0.32 0.11 -0.13 -0.04 7.19 7.45 2goyB1 TRP 248 H -0.73 -0.04 -0.36 -0.55 7.97 6.29 2goyB1 TRP 248 HA 0.02 0.12 0.46 -0.75 4.62 4.46 2goyB1 TRP 248 HB2 -0.09 0.04 0.12 -0.04 3.23 3.26 2goyB1 TRP 248 HB3 -0.44 -0.04 0.06 -0.04 3.23 2.76 2goyB1 TRP 248 HD1 0.02 0.03 -0.19 -0.04 7.22 7.04 2goyB1 TRP 248 HE1 0.16 0.08 0.03 -0.04 10.20 10.43 2goyB1 TRP 248 HE3 -1.99 0.01 -0.02 -0.04 7.59 5.55 2goyB1 TRP 248 HZ2 0.51 -0.07 -0.23 -0.04 7.44 7.61 2goyB1 TRP 248 HZ3 -0.76 0.07 0.06 -0.04 7.13 6.45 2goyB1 TRP 248 HH2 0.33 -0.07 -0.05 -0.04 7.19 7.36 2goyB1 GLU 249 H -0.56 0.37 -0.44 -0.55 8.60 7.42 2goyB1 GLU 249 HA -0.03 0.18 0.54 -0.75 4.29 4.22 2goyB1 GLU 249 HB2 -0.26 0.22 0.14 -0.04 2.09 2.15 2goyB1 GLU 249 HB3 -0.12 -0.04 0.09 -0.04 1.99 1.88 2goyB1 GLU 249 HG2 -0.08 0.05 -0.02 -0.04 2.34 2.25 2goyB1 GLU 249 HG3 -1.19 -0.04 -0.05 -0.04 2.34 1.01