============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 3 0.840 93.980 52.826 123.583 -99.200 -91.000 HIS 16 0.900 61.930 51.224 113.211 -99.200 -91.000 TRP 26 1.040 76.716 48.539 117.265 -99.200 -91.000 TRP6 26 1.020 75.645 47.994 115.223 -99.200 -91.000 HIS 33 0.900 92.146 57.729 119.399 -99.200 -91.000 PHE 38 1.000 81.710 49.227 115.359 -99.200 -91.000 PHE 43 1.000 72.900 31.408 113.866 -99.200 -91.000 TYR 51 0.840 67.652 24.164 113.070 -99.200 -91.000 TYR 78 0.840 54.450 36.530 112.335 -99.200 -91.000 TYR 80 0.840 61.698 32.476 119.075 -99.200 -91.000 TRP 84 1.040 77.482 37.592 115.720 -99.200 -91.000 TRP6 84 1.020 76.290 35.871 114.653 -99.200 -91.000 TRP 125 1.040 28.626 59.411 123.488 -99.200 -91.000 TRP6 125 1.020 27.650 61.261 124.590 -99.200 -91.000 TRP 128 1.040 39.846 52.771 120.830 -99.200 -91.000 TRP6 128 1.020 38.346 53.327 122.543 -99.200 -91.000 TRP 131 1.040 50.830 53.524 113.193 -99.200 -91.000 TRP6 131 1.020 52.678 52.079 113.179 -99.200 -91.000 TYR 136 0.840 50.284 42.812 110.969 -99.200 -91.000 TYR 145 0.840 38.471 58.795 132.898 -99.200 -91.000 TRP 154 1.040 47.618 60.705 134.062 -99.200 -91.000 TRP6 154 1.020 46.253 61.726 132.451 -99.200 -91.000 PHE 158 1.000 44.411 49.508 134.251 -99.200 -91.000 HIS 159 0.900 43.396 44.071 131.001 -99.200 -91.000 PHE 167 1.000 34.905 53.674 126.426 -99.200 -91.000 HIS 173 0.900 28.928 64.584 137.072 -99.200 -91.000 TYR 178 0.840 36.953 65.245 133.378 -99.200 -91.000 PHE 192 1.000 59.980 46.211 123.207 -99.200 -91.000 TRP 193 1.040 52.205 48.829 127.818 -99.200 -91.000 TRP6 193 1.020 49.893 48.774 127.360 -99.200 -91.000 TRP 196 1.040 50.473 56.770 128.207 -99.200 -91.000 TRP6 196 1.020 48.390 55.786 128.653 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cd9B1 ALA 1 HA -0.13 -0.05 0.12 -0.75 4.34 3.53 1cd9B1 ALA 1 HB3 -0.18 -0.04 0.02 -0.04 1.41 1.17 1cd9B1 GLY 2 H -0.41 0.12 0.02 -0.55 8.43 7.62 1cd9B1 GLY 2 HA2 0.08 0.33 0.54 -0.51 4.01 4.45 1cd9B1 GLY 2 HA3 -0.05 -0.03 0.31 -0.51 4.01 3.73 1cd9B1 TYR 3 H 0.24 0.39 0.25 -0.55 8.29 8.62 1cd9B1 TYR 3 HA 0.03 0.18 0.85 -0.75 4.56 4.87 1cd9B1 TYR 3 HB2 0.04 0.02 0.03 -0.04 3.06 3.11 1cd9B1 TYR 3 HB3 0.03 0.06 0.11 -0.04 2.98 3.14 1cd9B1 TYR 3 HD2 0.09 0.06 -0.04 -0.04 7.15 7.21 1cd9B1 TYR 3 HE2 0.12 -0.02 -0.08 -0.04 6.85 6.83 1cd9B1 PRO 4 HA 0.04 -0.01 0.48 -0.51 4.44 4.45 1cd9B1 PRO 4 HB2 0.03 0.04 -0.06 -0.04 2.28 2.25 1cd9B1 PRO 4 HB3 0.03 0.28 0.02 -0.04 2.02 2.31 1cd9B1 PRO 4 HG2 0.07 0.03 0.04 -0.04 2.03 2.13 1cd9B1 PRO 4 HG3 0.05 0.01 0.07 -0.04 2.03 2.12 1cd9B1 PRO 4 HD2 0.17 0.06 0.23 -0.04 3.68 4.09 1cd9B1 PRO 4 HD3 0.07 0.13 0.08 -0.04 3.65 3.89 1cd9B1 PRO 5 HA 0.03 0.05 0.25 -0.51 4.44 4.27 1cd9B1 PRO 5 HB2 -0.01 -0.02 -0.28 -0.04 2.28 1.92 1cd9B1 PRO 5 HB3 -0.04 0.04 -0.12 -0.04 2.02 1.86 1cd9B1 PRO 5 HG2 -0.06 0.08 -0.23 -0.04 2.03 1.77 1cd9B1 PRO 5 HG3 -0.05 0.01 -0.11 -0.04 2.03 1.83 1cd9B1 PRO 5 HD2 0.00 0.05 -0.22 -0.04 3.68 3.47 1cd9B1 PRO 5 HD3 0.01 0.04 0.05 -0.04 3.65 3.70 1cd9B1 ALA 6 H 0.06 0.22 0.08 -0.55 8.40 8.22 1cd9B1 ALA 6 HA 0.03 0.10 0.69 -0.75 4.34 4.41 1cd9B1 ALA 6 HB3 0.04 0.05 -0.00 -0.04 1.41 1.46 1cd9B1 SER 7 H 0.03 0.09 0.09 -0.55 8.46 8.14 1cd9B1 SER 7 HA 0.04 -0.01 0.37 -0.75 4.49 4.14 1cd9B1 SER 7 HB2 0.03 -0.08 0.18 -0.04 3.95 4.04 1cd9B1 SER 7 HB3 0.03 0.24 0.08 -0.04 3.93 4.25 1cd9B1 PRO 8 HA 0.12 0.25 0.43 -0.51 4.44 4.73 1cd9B1 PRO 8 HB2 -0.02 -0.09 -0.03 -0.04 2.28 2.09 1cd9B1 PRO 8 HB3 0.02 -0.02 -0.09 -0.04 2.02 1.89 1cd9B1 PRO 8 HG2 -0.02 -0.08 -0.16 -0.04 2.03 1.73 1cd9B1 PRO 8 HG3 0.18 0.11 -0.04 -0.04 2.03 2.25 1cd9B1 PRO 8 HD2 0.04 -0.01 -0.10 -0.04 3.68 3.56 1cd9B1 PRO 8 HD3 0.07 0.33 0.20 -0.04 3.65 4.22 1cd9B1 SER 9 H 0.13 0.41 0.27 -0.55 8.46 8.72 1cd9B1 SER 9 HA 0.08 0.19 0.85 -0.75 4.49 4.85 1cd9B1 SER 9 HB2 0.05 -0.16 0.18 -0.04 3.95 3.99 1cd9B1 SER 9 HB3 0.05 0.15 -0.05 -0.04 3.93 4.04 1cd9B1 ASN 10 H 0.06 0.15 0.15 -0.55 8.53 8.35 1cd9B1 ASN 10 HA 0.05 0.05 0.32 -0.75 4.76 4.43 1cd9B1 ASN 10 HB2 0.04 -0.04 0.01 -0.04 2.88 2.85 1cd9B1 ASN 10 HB3 0.04 0.04 0.09 -0.04 2.79 2.92 1cd9B1 ASN 10 HD21 -0.00 -0.00 -0.01 -0.04 7.03 6.97 1cd9B1 ASN 10 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 1cd9B1 LEU 11 H 0.10 0.02 -0.23 -0.55 8.37 7.71 1cd9B1 LEU 11 HA 0.19 0.34 0.82 -0.75 4.35 4.95 1cd9B1 LEU 11 HB2 0.16 -0.03 -0.05 -0.04 1.64 1.67 1cd9B1 LEU 11 HB3 0.11 -0.03 0.05 -0.04 1.64 1.73 1cd9B1 LEU 11 HG 0.12 -0.00 -0.38 -0.04 1.64 1.34 1cd9B1 LEU 11 HD13 0.23 0.02 -0.19 -0.04 0.93 0.95 1cd9B1 LEU 11 HD23 0.09 -0.03 -0.15 -0.04 0.89 0.76 1cd9B1 SER 12 H 0.10 0.59 0.39 -0.55 8.46 8.99 1cd9B1 SER 12 HA 0.07 0.11 0.74 -0.75 4.49 4.65 1cd9B1 SER 12 HB2 0.01 -0.00 0.06 -0.04 3.95 3.98 1cd9B1 SER 12 HB3 0.02 0.02 -0.25 -0.04 3.93 3.69 1cd9B1 CYS 13 H 0.07 0.28 0.19 -0.55 8.50 8.49 1cd9B1 CYS 13 HA 0.05 0.42 1.07 -0.75 4.58 5.37 1cd9B1 CYS 13 HB2 0.05 -0.05 -0.10 -0.04 2.97 2.83 1cd9B1 CYS 13 HB3 0.05 -0.03 -0.15 -0.04 2.97 2.80 1cd9B1 LEU 14 H 0.07 0.64 0.37 -0.55 8.37 8.91 1cd9B1 LEU 14 HA 0.07 0.33 0.86 -0.75 4.35 4.85 1cd9B1 LEU 14 HB2 0.06 -0.04 0.07 -0.04 1.64 1.69 1cd9B1 LEU 14 HB3 -0.12 -0.01 -0.01 -0.04 1.64 1.45 1cd9B1 LEU 14 HG -0.05 -0.04 -0.34 -0.04 1.64 1.17 1cd9B1 LEU 14 HD13 -0.12 -0.02 -0.05 -0.04 0.93 0.70 1cd9B1 LEU 14 HD23 -0.08 0.04 0.07 -0.04 0.89 0.89 1cd9B1 MET 15 H 0.02 0.77 0.21 -0.55 8.47 8.92 1cd9B1 MET 15 HA 0.07 0.08 0.71 -0.75 4.52 4.63 1cd9B1 MET 15 HB2 0.00 0.15 -0.08 -0.04 2.15 2.18 1cd9B1 MET 15 HB3 0.01 -0.09 0.03 -0.04 2.03 1.93 1cd9B1 MET 15 HG2 -0.01 -0.02 -0.26 -0.04 2.63 2.30 1cd9B1 MET 15 HG3 0.04 -0.03 -0.39 -0.04 2.56 2.14 1cd9B1 MET 15 HE3 0.02 0.01 -0.25 -0.04 2.10 1.83 1cd9B1 HIS 16 H 0.21 0.67 0.32 -0.55 8.41 9.06 1cd9B1 HIS 16 HA 0.10 0.19 0.97 -0.75 4.63 5.14 1cd9B1 HIS 16 HB2 0.04 0.15 0.25 -0.04 3.26 3.66 1cd9B1 HIS 16 HB3 0.07 -0.23 0.09 -0.04 3.20 3.09 1cd9B1 HIS 16 HD2 0.04 -0.03 0.01 -0.04 6.97 6.94 1cd9B1 HIS 16 HE1 -0.02 0.04 -0.06 -0.04 7.75 7.67 1cd9B1 LEU 17 H 0.22 0.34 0.19 -0.55 8.37 8.57 1cd9B1 LEU 17 HA 0.09 0.10 0.50 -0.75 4.35 4.29 1cd9B1 LEU 17 HB2 0.15 0.00 0.03 -0.04 1.64 1.77 1cd9B1 LEU 17 HB3 -0.02 0.10 0.04 -0.04 1.64 1.71 1cd9B1 LEU 17 HG 0.19 0.04 -0.00 -0.04 1.64 1.83 1cd9B1 LEU 17 HD13 0.05 0.05 -0.12 -0.04 0.93 0.87 1cd9B1 LEU 17 HD23 0.11 -0.01 -0.11 -0.04 0.89 0.84 1cd9B1 THR 18 H 0.27 0.04 -0.14 -0.55 8.28 7.90 1cd9B1 THR 18 HA 0.11 0.13 0.45 -0.75 4.39 4.33 1cd9B1 THR 18 HB 0.14 0.06 -0.02 -0.04 4.32 4.46 1cd9B1 THR 18 HG23 0.36 0.01 0.03 -0.04 1.22 1.58 1cd9B1 THR 19 H 0.14 -0.01 -0.19 -0.55 8.28 7.68 1cd9B1 THR 19 HA 0.04 0.19 0.57 -0.75 4.39 4.44 1cd9B1 THR 19 HB 0.01 0.03 -0.00 -0.04 4.32 4.31 1cd9B1 THR 19 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.10 1cd9B1 ASN 20 H 0.09 0.11 -0.30 -0.55 8.53 7.89 1cd9B1 ASN 20 HA 0.05 0.04 0.35 -0.75 4.76 4.45 1cd9B1 ASN 20 HB2 0.02 0.08 -0.28 -0.04 2.88 2.66 1cd9B1 ASN 20 HB3 0.02 0.00 0.22 -0.04 2.79 2.99 1cd9B1 ASN 20 HD21 0.00 -0.03 -0.01 -0.04 7.03 6.95 1cd9B1 ASN 20 HD22 0.04 0.03 0.04 -0.04 7.74 7.80 1cd9B1 SER 21 H 0.09 0.33 0.13 -0.55 8.46 8.46 1cd9B1 SER 21 HA 0.03 0.10 0.56 -0.75 4.49 4.42 1cd9B1 SER 21 HB2 0.01 0.05 -0.30 -0.04 3.95 3.68 1cd9B1 SER 21 HB3 0.01 0.11 -0.21 -0.04 3.93 3.80 1cd9B1 LEU 22 H 0.02 0.61 0.21 -0.55 8.37 8.67 1cd9B1 LEU 22 HA 0.07 0.10 0.74 -0.75 4.35 4.51 1cd9B1 LEU 22 HB2 0.01 -0.04 0.01 -0.04 1.64 1.58 1cd9B1 LEU 22 HB3 0.02 -0.00 0.14 -0.04 1.64 1.75 1cd9B1 LEU 22 HG 0.04 0.04 -0.32 -0.04 1.64 1.36 1cd9B1 LEU 22 HD13 0.02 0.01 -0.28 -0.04 0.93 0.64 1cd9B1 LEU 22 HD23 -0.00 -0.00 -0.18 -0.04 0.89 0.67 1cd9B1 VAL 23 H 0.13 0.73 0.41 -0.55 8.24 8.96 1cd9B1 VAL 23 HA 0.02 0.23 1.20 -0.75 4.13 4.82 1cd9B1 VAL 23 HB 0.10 0.01 0.16 -0.04 2.12 2.35 1cd9B1 VAL 23 HG13 -0.07 0.00 -0.21 -0.04 0.97 0.65 1cd9B1 VAL 23 HG23 -0.10 -0.01 -0.18 -0.04 0.95 0.62 1cd9B1 CYS 24 H 0.04 0.67 0.38 -0.55 8.50 9.05 1cd9B1 CYS 24 HA 0.06 0.38 1.23 -0.75 4.58 5.50 1cd9B1 CYS 24 HB2 0.20 -0.04 0.06 -0.04 2.97 3.15 1cd9B1 CYS 24 HB3 0.21 0.05 -0.04 -0.04 2.97 3.15 1cd9B1 GLN 25 H 0.03 0.53 0.41 -0.55 8.47 8.90 1cd9B1 GLN 25 HA -0.62 0.20 1.07 -0.75 4.36 4.26 1cd9B1 GLN 25 HB2 -0.30 0.10 0.14 -0.04 2.15 2.05 1cd9B1 GLN 25 HB3 -0.24 -0.07 -0.03 -0.04 2.02 1.65 1cd9B1 GLN 25 HG2 -0.06 -0.01 0.03 -0.04 2.40 2.32 1cd9B1 GLN 25 HG3 -0.07 0.05 -0.05 -0.04 2.39 2.27 1cd9B1 GLN 25 HE21 -0.07 -0.02 -0.08 -0.04 6.97 6.75 1cd9B1 GLN 25 HE22 -0.08 -0.02 -0.14 -0.04 7.69 7.41 1cd9B1 TRP 26 H -0.89 0.58 0.33 -0.55 7.97 7.45 1cd9B1 TRP 26 HA -0.03 0.33 0.68 -0.75 4.62 4.84 1cd9B1 TRP 26 HB2 -0.03 -0.03 -0.02 -0.04 3.23 3.11 1cd9B1 TRP 26 HB3 -0.02 -0.02 -0.23 -0.04 3.23 2.91 1cd9B1 TRP 26 HD1 -0.20 -0.03 -0.52 -0.04 7.22 6.43 1cd9B1 TRP 26 HE1 -1.01 0.01 -0.16 -0.04 10.20 9.00 1cd9B1 TRP 26 HE3 -0.04 0.01 -0.47 -0.04 7.59 7.04 1cd9B1 TRP 26 HZ2 -0.17 0.06 -0.18 -0.04 7.44 7.11 1cd9B1 TRP 26 HZ3 -0.05 -0.00 -0.21 -0.04 7.13 6.83 1cd9B1 TRP 26 HH2 -0.04 0.02 -0.38 -0.04 7.19 6.75 1cd9B1 GLU 27 H 0.24 0.52 0.16 -0.55 8.60 8.98 1cd9B1 GLU 27 HA 0.01 0.19 0.87 -0.75 4.29 4.61 1cd9B1 GLU 27 HB2 0.03 0.05 -0.04 -0.04 2.09 2.09 1cd9B1 GLU 27 HB3 0.08 -0.05 0.05 -0.04 1.99 2.03 1cd9B1 GLU 27 HG2 0.03 -0.00 -0.05 -0.04 2.34 2.27 1cd9B1 GLU 27 HG3 0.06 -0.06 -0.22 -0.04 2.34 2.07 1cd9B1 PRO 28 HA 0.24 0.10 0.46 -0.51 4.44 4.73 1cd9B1 PRO 28 HB2 0.28 0.07 -0.06 -0.04 2.28 2.53 1cd9B1 PRO 28 HB3 -0.02 -0.03 -0.02 -0.04 2.02 1.91 1cd9B1 PRO 28 HG2 0.04 0.10 0.01 -0.04 2.03 2.14 1cd9B1 PRO 28 HG3 -0.06 0.02 -0.01 -0.04 2.03 1.93 1cd9B1 PRO 28 HD2 -0.02 0.09 0.24 -0.04 3.68 3.95 1cd9B1 PRO 28 HD3 -0.03 0.19 -0.01 -0.04 3.65 3.76 1cd9B1 GLY 29 H 0.06 -0.02 -0.26 -0.55 8.43 7.66 1cd9B1 GLY 29 HA2 0.03 -0.05 0.22 -0.51 4.01 3.70 1cd9B1 GLY 29 HA3 0.05 0.15 0.39 -0.51 4.01 4.09 1cd9B1 PRO 30 HA -0.04 -0.09 0.33 -0.51 4.44 4.13 1cd9B1 PRO 30 HB2 -0.07 0.07 -0.01 -0.04 2.28 2.23 1cd9B1 PRO 30 HB3 -0.12 0.03 0.04 -0.04 2.02 1.93 1cd9B1 PRO 30 HG2 -0.04 0.04 0.05 -0.04 2.03 2.04 1cd9B1 PRO 30 HG3 -0.04 -0.01 0.07 -0.04 2.03 2.01 1cd9B1 PRO 30 HD2 0.01 0.17 0.14 -0.04 3.68 3.96 1cd9B1 PRO 30 HD3 0.01 0.05 0.17 -0.04 3.65 3.83 1cd9B1 GLU 31 H -0.07 0.02 0.12 -0.55 8.60 8.12 1cd9B1 GLU 31 HA -0.03 0.07 0.43 -0.75 4.29 4.01 1cd9B1 GLU 31 HB2 -0.09 0.02 0.10 -0.04 2.09 2.09 1cd9B1 GLU 31 HB3 -0.21 0.00 0.05 -0.04 1.99 1.79 1cd9B1 GLU 31 HG2 -0.31 0.04 -0.03 -0.04 2.34 2.01 1cd9B1 GLU 31 HG3 -0.47 -0.09 -0.13 -0.04 2.34 1.60 1cd9B1 THR 32 H -0.03 0.03 0.18 -0.55 8.28 7.91 1cd9B1 THR 32 HA 0.15 0.22 0.80 -0.75 4.39 4.81 1cd9B1 THR 32 HB 0.10 0.24 0.09 -0.04 4.32 4.71 1cd9B1 THR 32 HG23 0.05 0.03 -0.19 -0.04 1.22 1.06 1cd9B1 HIS 33 H -0.08 0.02 0.07 -0.55 8.41 7.87 1cd9B1 HIS 33 HA 0.06 -0.04 0.24 -0.75 4.63 4.14 1cd9B1 HIS 33 HB2 0.08 0.33 0.15 -0.04 3.26 3.78 1cd9B1 HIS 33 HB3 0.05 0.07 0.15 -0.04 3.20 3.43 1cd9B1 HIS 33 HD2 0.31 0.04 -0.36 -0.04 6.97 6.92 1cd9B1 HIS 33 HE1 0.06 -0.04 -0.06 -0.04 7.75 7.66 1cd9B1 LEU 34 H 0.08 -0.03 -0.38 -0.55 8.37 7.49 1cd9B1 LEU 34 HA 0.06 0.25 0.71 -0.75 4.35 4.60 1cd9B1 LEU 34 HB2 0.04 -0.05 -0.05 -0.04 1.64 1.54 1cd9B1 LEU 34 HB3 0.02 -0.01 -0.01 -0.04 1.64 1.60 1cd9B1 LEU 34 HG 0.08 0.10 -0.19 -0.04 1.64 1.59 1cd9B1 LEU 34 HD13 0.03 0.01 -0.12 -0.04 0.93 0.81 1cd9B1 LEU 34 HD23 0.02 0.02 -0.03 -0.04 0.89 0.86 1cd9B1 PRO 35 HA 0.03 0.02 0.54 -0.51 4.44 4.53 1cd9B1 PRO 35 HB2 0.01 -0.00 0.22 -0.04 2.28 2.46 1cd9B1 PRO 35 HB3 0.02 0.03 0.13 -0.04 2.02 2.16 1cd9B1 PRO 35 HG2 0.02 0.03 0.12 -0.04 2.03 2.16 1cd9B1 PRO 35 HG3 0.03 0.05 0.10 -0.04 2.03 2.17 1cd9B1 PRO 35 HD2 0.02 0.05 0.22 -0.04 3.68 3.93 1cd9B1 PRO 35 HD3 0.03 0.21 0.26 -0.04 3.65 4.11 1cd9B1 THR 36 H 0.02 0.13 0.34 -0.55 8.28 8.22 1cd9B1 THR 36 HA -0.09 0.25 0.93 -0.75 4.39 4.73 1cd9B1 THR 36 HB -0.05 -0.02 -0.05 -0.04 4.32 4.16 1cd9B1 THR 36 HG23 0.05 0.00 0.08 -0.04 1.22 1.31 1cd9B1 SER 37 H -0.23 0.63 0.36 -0.55 8.46 8.67 1cd9B1 SER 37 HA -0.02 0.18 1.02 -0.75 4.49 4.92 1cd9B1 SER 37 HB2 0.00 0.01 0.05 -0.04 3.95 3.97 1cd9B1 SER 37 HB3 -0.04 0.01 -0.07 -0.04 3.93 3.80 1cd9B1 PHE 38 H 0.24 0.24 0.22 -0.55 8.34 8.49 1cd9B1 PHE 38 HA -0.07 0.44 1.09 -0.75 4.62 5.32 1cd9B1 PHE 38 HB2 0.24 0.01 0.07 -0.04 3.15 3.43 1cd9B1 PHE 38 HB3 -0.22 -0.02 -0.10 -0.04 3.06 2.68 1cd9B1 PHE 38 HD2 -0.02 0.01 -0.15 -0.04 7.28 7.09 1cd9B1 PHE 38 HE2 0.09 0.03 -0.11 -0.04 7.38 7.36 1cd9B1 PHE 38 HZ 0.11 0.04 -0.09 -0.04 7.32 7.34 1cd9B1 ILE 39 H -0.07 0.48 0.33 -0.55 8.25 8.44 1cd9B1 ILE 39 HA -0.00 0.21 1.16 -0.75 4.18 4.79 1cd9B1 ILE 39 HB -0.05 -0.01 0.11 -0.04 1.89 1.90 1cd9B1 ILE 39 HG12 0.01 0.01 -0.11 -0.04 1.49 1.35 1cd9B1 ILE 39 HG13 -0.00 -0.05 -0.46 -0.04 1.21 0.65 1cd9B1 ILE 39 HG23 -0.07 -0.01 -0.34 -0.04 0.93 0.47 1cd9B1 ILE 39 HD13 -0.00 -0.00 -0.09 -0.04 0.88 0.74 1cd9B1 LEU 40 H -0.06 0.76 0.32 -0.55 8.37 8.85 1cd9B1 LEU 40 HA -0.35 0.08 0.72 -0.75 4.35 4.04 1cd9B1 LEU 40 HB2 0.03 -0.04 0.05 -0.04 1.64 1.64 1cd9B1 LEU 40 HB3 -0.04 -0.04 0.20 -0.04 1.64 1.71 1cd9B1 LEU 40 HG -0.14 0.06 -0.20 -0.04 1.64 1.31 1cd9B1 LEU 40 HD13 -0.07 0.02 -0.17 -0.04 0.93 0.66 1cd9B1 LEU 40 HD23 0.10 -0.02 -0.15 -0.04 0.89 0.79 1cd9B1 LYS 41 H -0.72 0.69 0.45 -0.55 8.42 8.29 1cd9B1 LYS 41 HA -0.39 0.12 0.91 -0.75 4.32 4.21 1cd9B1 LYS 41 HB2 -1.57 0.02 0.04 -0.04 1.87 0.32 1cd9B1 LYS 41 HB3 -0.85 0.01 -0.05 -0.04 1.79 0.86 1cd9B1 LYS 41 HG2 -0.18 -0.02 -0.15 -0.04 1.46 1.07 1cd9B1 LYS 41 HG3 -0.14 0.03 -0.10 -0.04 1.46 1.21 1cd9B1 LYS 41 HD2 0.36 -0.00 -0.07 -0.04 1.69 1.94 1cd9B1 LYS 41 HD3 0.08 0.02 -0.02 -0.04 1.68 1.72 1cd9B1 LYS 41 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 1cd9B1 LYS 41 HE3 0.09 0.00 -0.06 -0.04 2.99 2.98 1cd9B1 SER 42 H -0.33 0.33 0.20 -0.55 8.46 8.12 1cd9B1 SER 42 HA -0.52 0.16 0.64 -0.75 4.49 4.02 1cd9B1 SER 42 HB2 -0.15 0.07 0.08 -0.04 3.95 3.90 1cd9B1 SER 42 HB3 -0.27 -0.02 -0.11 -0.04 3.93 3.49 1cd9B1 PHE 43 H -0.22 0.50 0.32 -0.55 8.34 8.38 1cd9B1 PHE 43 HA 0.07 0.08 0.74 -0.75 4.62 4.75 1cd9B1 PHE 43 HB2 0.12 0.22 -0.22 -0.04 3.15 3.23 1cd9B1 PHE 43 HB3 0.17 -0.03 -0.16 -0.04 3.06 2.99 1cd9B1 PHE 43 HD2 0.39 0.15 -0.28 -0.04 7.28 7.49 1cd9B1 PHE 43 HE2 0.09 0.05 -0.14 -0.04 7.38 7.34 1cd9B1 PHE 43 HZ 0.05 0.06 -0.11 -0.04 7.32 7.28 1cd9B1 ARG 44 H 0.23 0.65 0.20 -0.55 8.46 8.98 1cd9B1 ARG 44 HA 0.09 0.07 0.75 -0.75 4.34 4.50 1cd9B1 ARG 44 HB2 0.16 -0.17 0.14 -0.04 1.90 1.99 1cd9B1 ARG 44 HB3 0.11 0.07 0.12 -0.04 1.80 2.05 1cd9B1 ARG 44 HG2 0.06 -0.01 0.05 -0.04 1.67 1.73 1cd9B1 ARG 44 HG3 0.09 0.08 0.04 -0.04 1.67 1.84 1cd9B1 ARG 44 HD2 0.08 -0.09 0.01 -0.04 3.22 3.18 1cd9B1 ARG 44 HD3 0.05 -0.01 0.01 -0.04 3.22 3.23 1cd9B1 SER 45 H 0.13 0.59 0.22 -0.55 8.46 8.85 1cd9B1 SER 45 HA 0.41 0.11 0.68 -0.75 4.49 4.94 1cd9B1 SER 45 HB2 0.26 0.08 -0.23 -0.04 3.95 4.02 1cd9B1 SER 45 HB3 0.12 -0.08 -0.17 -0.04 3.93 3.76 1cd9B1 ARG 46 H 0.14 0.19 0.15 -0.55 8.46 8.39 1cd9B1 ARG 46 HA 0.02 0.16 0.77 -0.75 4.34 4.53 1cd9B1 ARG 46 HB2 0.01 -0.05 0.04 -0.04 1.90 1.86 1cd9B1 ARG 46 HB3 -0.08 -0.06 0.18 -0.04 1.80 1.81 1cd9B1 ARG 46 HG2 -0.38 0.12 -0.33 -0.04 1.67 1.05 1cd9B1 ARG 46 HG3 -0.52 -0.02 -0.08 -0.04 1.67 1.01 1cd9B1 ARG 46 HD2 -0.13 -0.03 0.05 -0.04 3.22 3.07 1cd9B1 ARG 46 HD3 -0.14 0.04 0.08 -0.04 3.22 3.15 1cd9B1 ALA 47 H -0.19 0.15 0.15 -0.55 8.40 7.97 1cd9B1 ALA 47 HA -1.24 0.05 0.37 -0.75 4.34 2.77 1cd9B1 ALA 47 HB3 -0.44 0.04 0.12 -0.04 1.41 1.08 1cd9B1 ASP 48 H -0.29 0.18 0.14 -0.55 8.40 7.89 1cd9B1 ASP 48 HA -0.05 0.07 0.32 -0.75 4.63 4.21 1cd9B1 ASP 48 HB2 -0.04 0.15 0.11 -0.04 2.71 2.89 1cd9B1 ASP 48 HB3 -0.02 0.03 0.14 -0.04 2.70 2.81 1cd9B1 CYS 49 H -0.04 0.29 -0.65 -0.55 8.50 7.55 1cd9B1 CYS 49 HA 0.10 0.01 0.18 -0.75 4.58 4.12 1cd9B1 CYS 49 HB2 0.05 0.07 -0.29 -0.04 2.97 2.75 1cd9B1 CYS 49 HB3 0.06 0.04 0.06 -0.04 2.97 3.09 1cd9B1 GLN 50 H 0.07 0.09 -0.42 -0.55 8.47 7.66 1cd9B1 GLN 50 HA 0.07 0.15 0.49 -0.75 4.36 4.32 1cd9B1 GLN 50 HB2 0.06 -0.06 0.06 -0.04 2.15 2.17 1cd9B1 GLN 50 HB3 0.05 -0.02 -0.02 -0.04 2.02 1.99 1cd9B1 GLN 50 HG2 0.02 0.12 -0.07 -0.04 2.40 2.44 1cd9B1 GLN 50 HG3 0.02 -0.04 -0.01 -0.04 2.39 2.32 1cd9B1 GLN 50 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 1cd9B1 GLN 50 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 1cd9B1 TYR 51 H 0.22 -0.02 -0.08 -0.55 8.29 7.86 1cd9B1 TYR 51 HA 0.05 0.04 0.29 -0.75 4.56 4.18 1cd9B1 TYR 51 HB2 0.04 -0.00 0.03 -0.04 3.06 3.09 1cd9B1 TYR 51 HB3 0.08 -0.15 0.04 -0.04 2.98 2.90 1cd9B1 TYR 51 HD2 0.07 -0.05 -0.26 -0.04 7.15 6.87 1cd9B1 TYR 51 HE2 0.04 -0.02 -0.13 -0.04 6.85 6.70 1cd9B1 GLN 52 H -0.28 0.10 0.12 -0.55 8.47 7.86 1cd9B1 GLN 52 HA 0.00 0.16 0.50 -0.75 4.36 4.26 1cd9B1 GLN 52 HB2 -0.21 -0.01 0.16 -0.04 2.15 2.05 1cd9B1 GLN 52 HB3 -0.28 -0.03 0.24 -0.04 2.02 1.91 1cd9B1 GLN 52 HG2 -0.40 -0.05 0.01 -0.04 2.40 1.92 1cd9B1 GLN 52 HG3 -1.14 0.06 -0.03 -0.04 2.39 1.24 1cd9B1 GLN 52 HE21 -0.10 -0.01 -0.04 -0.04 6.97 6.78 1cd9B1 GLN 52 HE22 -0.36 -0.02 -0.05 -0.04 7.69 7.22 1cd9B1 GLY 53 H 0.48 0.40 0.18 -0.55 8.43 8.93 1cd9B1 GLY 53 HA2 0.27 -0.03 0.36 -0.51 4.01 4.10 1cd9B1 GLY 53 HA3 0.38 0.02 0.29 -0.51 4.01 4.19 1cd9B1 ASP 54 H 0.17 0.04 0.13 -0.55 8.40 8.20 1cd9B1 ASP 54 HA 0.09 0.07 0.40 -0.75 4.63 4.44 1cd9B1 ASP 54 HB2 0.10 -0.03 0.09 -0.04 2.71 2.83 1cd9B1 ASP 54 HB3 0.08 0.12 -0.04 -0.04 2.70 2.81 1cd9B1 THR 55 H 0.08 0.08 0.20 -0.55 8.28 8.08 1cd9B1 THR 55 HA 0.19 0.13 0.64 -0.75 4.39 4.59 1cd9B1 THR 55 HB 0.06 -0.08 0.16 -0.04 4.32 4.42 1cd9B1 THR 55 HG23 0.07 0.01 -0.18 -0.04 1.22 1.08 1cd9B1 ILE 56 H 0.10 0.49 0.34 -0.55 8.25 8.62 1cd9B1 ILE 56 HA 0.03 0.12 0.65 -0.75 4.18 4.23 1cd9B1 ILE 56 HB -0.01 -0.02 -0.07 -0.04 1.89 1.75 1cd9B1 ILE 56 HG12 0.04 0.11 -0.07 -0.04 1.49 1.53 1cd9B1 ILE 56 HG13 0.08 -0.05 -0.08 -0.04 1.21 1.12 1cd9B1 ILE 56 HG23 -0.01 0.05 -0.08 -0.04 0.93 0.85 1cd9B1 ILE 56 HD13 0.01 -0.03 -0.21 -0.04 0.88 0.61 1cd9B1 PRO 57 HA 0.00 -0.06 0.45 -0.51 4.44 4.32 1cd9B1 PRO 57 HB2 -0.00 0.01 0.08 -0.04 2.28 2.33 1cd9B1 PRO 57 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 1cd9B1 PRO 57 HG2 0.01 0.01 0.10 -0.04 2.03 2.10 1cd9B1 PRO 57 HG3 0.01 0.02 0.11 -0.04 2.03 2.13 1cd9B1 PRO 57 HD2 0.01 0.09 0.22 -0.04 3.68 3.96 1cd9B1 PRO 57 HD3 0.02 0.22 0.27 -0.04 3.65 4.12 1cd9B1 ASP 58 H -0.01 0.00 0.19 -0.55 8.40 8.04 1cd9B1 ASP 58 HA -0.08 0.15 0.49 -0.75 4.63 4.43 1cd9B1 ASP 58 HB2 -0.01 -0.07 0.05 -0.04 2.71 2.64 1cd9B1 ASP 58 HB3 -0.04 0.00 -0.08 -0.04 2.70 2.54 1cd9B1 CYS 59 H -0.07 0.73 0.29 -0.55 8.50 8.91 1cd9B1 CYS 59 HA 0.01 0.14 0.90 -0.75 4.58 4.87 1cd9B1 CYS 59 HB2 -0.01 0.10 -0.03 -0.04 2.97 2.99 1cd9B1 CYS 59 HB3 0.01 -0.10 0.18 -0.04 2.97 3.01 1cd9B1 VAL 60 H 0.03 0.19 0.10 -0.55 8.24 8.01 1cd9B1 VAL 60 HA 0.06 0.15 1.03 -0.75 4.13 4.62 1cd9B1 VAL 60 HB 0.05 0.08 -0.02 -0.04 2.12 2.19 1cd9B1 VAL 60 HG13 0.02 -0.00 -0.08 -0.04 0.97 0.86 1cd9B1 VAL 60 HG23 0.03 -0.01 0.04 -0.04 0.95 0.97 1cd9B1 ALA 61 H 0.17 0.55 0.33 -0.55 8.40 8.90 1cd9B1 ALA 61 HA 0.14 0.03 0.58 -0.75 4.34 4.32 1cd9B1 ALA 61 HB3 0.37 0.02 0.09 -0.04 1.41 1.84 1cd9B1 LYS 62 H 0.06 0.09 0.26 -0.55 8.42 8.27 1cd9B1 LYS 62 HA 0.05 0.03 0.48 -0.75 4.32 4.13 1cd9B1 LYS 62 HB2 0.01 -0.01 0.13 -0.04 1.87 1.96 1cd9B1 LYS 62 HB3 0.02 -0.01 0.17 -0.04 1.79 1.93 1cd9B1 LYS 62 HG2 0.02 0.03 0.17 -0.04 1.46 1.64 1cd9B1 LYS 62 HG3 0.00 -0.01 0.10 -0.04 1.46 1.51 1cd9B1 LYS 62 HD2 0.01 -0.01 0.08 -0.04 1.69 1.72 1cd9B1 LYS 62 HD3 0.02 0.01 0.08 -0.04 1.68 1.75 1cd9B1 LYS 62 HE2 0.01 0.03 0.06 -0.04 2.99 3.05 1cd9B1 LYS 62 HE3 0.00 -0.01 0.05 -0.04 2.99 2.99 1cd9B1 LYS 63 H 0.05 0.05 0.21 -0.55 8.42 8.18 1cd9B1 LYS 63 HA 0.10 0.12 0.50 -0.75 4.32 4.28 1cd9B1 ARG 64 H 0.10 0.15 0.17 -0.55 8.46 8.33 1cd9B1 ARG 64 HA 0.04 0.01 0.33 -0.75 4.34 3.96 1cd9B1 GLN 65 H 0.01 0.37 -0.97 -0.55 8.47 7.34 1cd9B1 GLN 65 HA -0.11 0.04 0.70 -0.75 4.36 4.24 1cd9B1 GLN 65 HB2 -0.02 0.12 0.06 -0.04 2.15 2.26 1cd9B1 GLN 65 HB3 -0.10 -0.02 0.06 -0.04 2.02 1.91 1cd9B1 GLN 65 HG2 -0.04 0.06 -0.04 -0.04 2.40 2.34 1cd9B1 GLN 65 HG3 -0.04 -0.06 0.03 -0.04 2.39 2.27 1cd9B1 GLN 65 HE21 -0.09 -0.01 -0.02 -0.04 6.97 6.80 1cd9B1 GLN 65 HE22 -0.07 -0.02 -0.01 -0.04 7.69 7.55 1cd9B1 ASN 66 H -0.29 0.16 0.09 -0.55 8.53 7.93 1cd9B1 ASN 66 HA -0.62 0.20 0.82 -0.75 4.76 4.40 1cd9B1 ASN 66 HB2 -0.41 -0.02 0.19 -0.04 2.88 2.59 1cd9B1 ASN 66 HB3 -0.83 0.12 0.29 -0.04 2.79 2.32 1cd9B1 ASN 66 HD21 -0.11 -0.02 -0.02 -0.04 7.03 6.83 1cd9B1 ASN 66 HD22 -0.18 -0.01 0.05 -0.04 7.74 7.56 1cd9B1 ASN 67 H -0.50 0.33 -0.34 -0.55 8.53 7.48 1cd9B1 ASN 67 HA -1.15 0.19 0.72 -0.75 4.76 3.77 1cd9B1 ASN 67 HB2 -0.26 0.11 0.04 -0.04 2.88 2.74 1cd9B1 ASN 67 HB3 -0.43 0.02 -0.07 -0.04 2.79 2.26 1cd9B1 ASN 67 HD21 -0.17 -0.00 -0.07 -0.04 7.03 6.75 1cd9B1 ASN 67 HD22 -0.26 0.04 -0.16 -0.04 7.74 7.32 1cd9B1 CYS 68 H -0.00 0.64 0.35 -0.55 8.50 8.94 1cd9B1 CYS 68 HA 0.04 0.09 0.56 -0.75 4.58 4.53 1cd9B1 CYS 68 HB2 0.40 -0.01 -0.23 -0.04 2.97 3.09 1cd9B1 CYS 68 HB3 0.19 -0.01 -0.08 -0.04 2.97 3.03 1cd9B1 SER 69 H 0.02 0.22 0.14 -0.55 8.46 8.29 1cd9B1 SER 69 HA 0.01 0.30 1.04 -0.75 4.49 5.09 1cd9B1 SER 69 HB2 -0.04 -0.02 -0.11 -0.04 3.95 3.74 1cd9B1 SER 69 HB3 -0.01 -0.02 0.06 -0.04 3.93 3.92 1cd9B1 ILE 70 H 0.02 0.70 0.26 -0.55 8.25 8.68 1cd9B1 ILE 70 HA 0.00 0.23 0.85 -0.75 4.18 4.50 1cd9B1 ILE 70 HB 0.00 -0.13 0.13 -0.04 1.89 1.85 1cd9B1 ILE 70 HG12 -0.01 0.11 -0.14 -0.04 1.49 1.40 1cd9B1 ILE 70 HG13 0.01 -0.04 -0.16 -0.04 1.21 0.97 1cd9B1 ILE 70 HG23 -0.01 0.04 -0.21 -0.04 0.93 0.72 1cd9B1 ILE 70 HD13 -0.03 -0.01 -0.17 -0.04 0.88 0.63 1cd9B1 PRO 71 HA 0.01 0.14 0.60 -0.51 4.44 4.68 1cd9B1 PRO 71 HB2 0.00 -0.06 0.09 -0.04 2.28 2.27 1cd9B1 PRO 71 HB3 0.00 0.09 0.12 -0.04 2.02 2.19 1cd9B1 PRO 71 HG2 0.00 -0.10 0.10 -0.04 2.03 1.99 1cd9B1 PRO 71 HG3 0.00 0.09 0.09 -0.04 2.03 2.17 1cd9B1 PRO 71 HD2 0.00 0.14 0.25 -0.04 3.68 4.03 1cd9B1 PRO 71 HD3 0.00 0.25 0.20 -0.04 3.65 4.06 1cd9B1 ARG 72 H 0.01 0.54 0.36 -0.55 8.46 8.82 1cd9B1 ARG 72 HA -0.00 -0.02 0.35 -0.75 4.34 3.92 1cd9B1 ARG 72 HB2 0.01 0.45 0.27 -0.04 1.90 2.58 1cd9B1 ARG 72 HB3 0.00 -0.03 0.06 -0.04 1.80 1.79 1cd9B1 ARG 72 HG2 -0.01 -0.08 0.03 -0.04 1.67 1.57 1cd9B1 ARG 72 HG3 -0.00 -0.00 0.01 -0.04 1.67 1.63 1cd9B1 ARG 72 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1cd9B1 ARG 72 HD3 -0.01 0.01 -0.15 -0.04 3.22 3.04 1cd9B1 LYS 73 H 0.00 0.07 -0.25 -0.55 8.42 7.68 1cd9B1 LYS 73 HA 0.00 0.08 0.45 -0.75 4.32 4.10 1cd9B1 LYS 73 HB2 0.00 0.02 0.09 -0.04 1.87 1.94 1cd9B1 LYS 73 HB3 0.00 -0.02 0.10 -0.04 1.79 1.82 1cd9B1 LYS 73 HG2 0.00 -0.10 -0.03 -0.04 1.46 1.29 1cd9B1 LYS 73 HG3 0.00 0.08 -0.21 -0.04 1.46 1.30 1cd9B1 LYS 73 HD2 0.00 0.00 -0.01 -0.04 1.69 1.65 1cd9B1 LYS 73 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 1cd9B1 LYS 73 HE2 0.00 -0.01 0.01 -0.04 2.99 2.96 1cd9B1 LYS 73 HE3 0.00 0.03 -0.02 -0.04 2.99 2.97 1cd9B1 ASN 74 H 0.00 0.49 -0.39 -0.55 8.53 8.09 1cd9B1 ASN 74 HA 0.01 0.15 0.77 -0.75 4.76 4.94 1cd9B1 ASN 74 HB2 0.00 0.11 0.02 -0.04 2.88 2.96 1cd9B1 ASN 74 HB3 0.00 -0.04 0.09 -0.04 2.79 2.80 1cd9B1 ASN 74 HD21 0.00 -0.04 0.02 -0.04 7.03 6.97 1cd9B1 ASN 74 HD22 -0.00 0.07 0.03 -0.04 7.74 7.80 1cd9B1 LEU 75 H 0.00 0.27 -0.18 -0.55 8.37 7.91 1cd9B1 LEU 75 HA -0.00 0.12 0.62 -0.75 4.35 4.33 1cd9B1 LEU 75 HB2 -0.01 0.03 -0.02 -0.04 1.64 1.60 1cd9B1 LEU 75 HB3 -0.02 -0.07 -0.13 -0.04 1.64 1.37 1cd9B1 LEU 75 HG -0.00 0.13 -0.27 -0.04 1.64 1.46 1cd9B1 LEU 75 HD13 -0.01 -0.04 -0.14 -0.04 0.93 0.70 1cd9B1 LEU 75 HD23 -0.01 0.01 -0.18 -0.04 0.89 0.67 1cd9B1 LEU 76 H -0.00 0.21 0.00 -0.55 8.37 8.04 1cd9B1 LEU 76 HA 0.02 0.17 0.80 -0.75 4.35 4.59 1cd9B1 LEU 76 HB2 0.03 0.04 0.01 -0.04 1.64 1.68 1cd9B1 LEU 76 HB3 0.03 -0.03 0.15 -0.04 1.64 1.75 1cd9B1 LEU 76 HG 0.03 0.01 -0.25 -0.04 1.64 1.39 1cd9B1 LEU 76 HD13 0.03 -0.00 -0.01 -0.04 0.93 0.91 1cd9B1 LEU 76 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 1cd9B1 LEU 77 H 0.00 0.22 -0.06 -0.55 8.37 7.99 1cd9B1 LEU 77 HA -0.14 -0.05 0.56 -0.75 4.35 3.96 1cd9B1 LEU 77 HB2 0.06 0.06 0.03 -0.04 1.64 1.75 1cd9B1 LEU 77 HB3 -0.33 -0.05 0.02 -0.04 1.64 1.25 1cd9B1 LEU 77 HG -0.03 0.10 -0.06 -0.04 1.64 1.61 1cd9B1 LEU 77 HD13 -0.04 0.01 -0.05 -0.04 0.93 0.82 1cd9B1 LEU 77 HD23 -0.09 -0.02 -0.13 -0.04 0.89 0.61 1cd9B1 TYR 78 H -0.36 -0.05 0.16 -0.55 8.29 7.49 1cd9B1 TYR 78 HA -0.07 -0.06 0.27 -0.75 4.56 3.95 1cd9B1 TYR 78 HB2 -0.02 0.21 0.12 -0.04 3.06 3.33 1cd9B1 TYR 78 HB3 -0.02 -0.01 0.20 -0.04 2.98 3.11 1cd9B1 TYR 78 HD2 -0.03 0.06 -0.20 -0.04 7.15 6.94 1cd9B1 TYR 78 HE2 -0.02 0.04 -0.05 -0.04 6.85 6.79 1cd9B1 GLN 79 H -0.05 0.33 0.03 -0.55 8.47 8.24 1cd9B1 GLN 79 HA 0.10 0.03 0.63 -0.75 4.36 4.36 1cd9B1 GLN 79 HB2 0.05 0.04 -0.22 -0.04 2.15 1.98 1cd9B1 GLN 79 HB3 0.04 0.08 -0.02 -0.04 2.02 2.08 1cd9B1 GLN 79 HG2 0.03 -0.04 0.07 -0.04 2.40 2.41 1cd9B1 GLN 79 HG3 0.07 0.27 0.12 -0.04 2.39 2.81 1cd9B1 GLN 79 HE21 0.05 -0.09 0.12 -0.04 6.97 7.01 1cd9B1 GLN 79 HE22 0.03 0.04 0.09 -0.04 7.69 7.80 1cd9B1 TYR 80 H 0.39 0.02 -0.01 -0.55 8.29 8.14 1cd9B1 TYR 80 HA -0.01 0.18 0.37 -0.75 4.56 4.34 1cd9B1 TYR 80 HB2 0.01 -0.06 -0.47 -0.04 3.06 2.50 1cd9B1 TYR 80 HB3 0.00 0.06 -0.19 -0.04 2.98 2.80 1cd9B1 TYR 80 HD2 0.00 0.03 -0.16 -0.04 7.15 6.98 1cd9B1 TYR 80 HE2 0.00 0.08 -0.03 -0.04 6.85 6.85 1cd9B1 MET 81 H 0.06 0.51 0.33 -0.55 8.47 8.82 1cd9B1 MET 81 HA 0.00 0.04 0.72 -0.75 4.52 4.52 1cd9B1 MET 81 HB2 -0.04 0.11 -0.01 -0.04 2.15 2.17 1cd9B1 MET 81 HB3 0.00 0.02 -0.07 -0.04 2.03 1.94 1cd9B1 MET 81 HG2 -0.03 0.14 0.05 -0.04 2.63 2.75 1cd9B1 MET 81 HG3 -0.04 -0.02 -0.24 -0.04 2.56 2.21 1cd9B1 MET 81 HE3 -0.04 0.02 -0.20 -0.04 2.10 1.84 1cd9B1 ALA 82 H -0.36 0.59 0.27 -0.55 8.40 8.36 1cd9B1 ALA 82 HA -0.06 0.33 0.97 -0.75 4.34 4.83 1cd9B1 ALA 82 HB3 -0.60 -0.01 0.04 -0.04 1.41 0.79 1cd9B1 ILE 83 H 0.07 0.61 0.36 -0.55 8.25 8.74 1cd9B1 ILE 83 HA -0.18 0.31 1.09 -0.75 4.18 4.65 1cd9B1 ILE 83 HB 0.02 -0.07 -0.03 -0.04 1.89 1.77 1cd9B1 ILE 83 HG12 -0.07 0.04 -0.28 -0.04 1.49 1.13 1cd9B1 ILE 83 HG13 -0.04 -0.05 -0.64 -0.04 1.21 0.43 1cd9B1 ILE 83 HG23 -0.09 0.01 -0.17 -0.04 0.93 0.63 1cd9B1 ILE 83 HD13 -0.00 -0.02 -0.23 -0.04 0.88 0.58 1cd9B1 TRP 84 H -0.50 0.76 0.37 -0.55 7.97 8.04 1cd9B1 TRP 84 HA -0.04 0.13 0.60 -0.75 4.62 4.56 1cd9B1 TRP 84 HB2 -0.03 0.13 0.02 -0.04 3.23 3.31 1cd9B1 TRP 84 HB3 -0.02 -0.03 -0.26 -0.04 3.23 2.88 1cd9B1 TRP 84 HD1 -0.04 0.07 -0.33 -0.04 7.22 6.87 1cd9B1 TRP 84 HE1 0.00 -0.02 -0.14 -0.04 10.20 10.00 1cd9B1 TRP 84 HE3 -0.05 -0.10 -0.43 -0.04 7.59 6.97 1cd9B1 TRP 84 HZ2 0.08 -0.01 -0.13 -0.04 7.44 7.34 1cd9B1 TRP 84 HZ3 -0.04 0.00 -0.20 -0.04 7.13 6.85 1cd9B1 TRP 84 HH2 0.41 0.02 -0.20 -0.04 7.19 7.38 1cd9B1 VAL 85 H 0.05 0.17 0.21 -0.55 8.24 8.11 1cd9B1 VAL 85 HA -0.39 0.25 1.04 -0.75 4.13 4.28 1cd9B1 VAL 85 HB -0.78 0.01 -0.13 -0.04 2.12 1.19 1cd9B1 VAL 85 HG13 -0.32 -0.00 -0.04 -0.04 0.97 0.56 1cd9B1 VAL 85 HG23 -1.27 -0.00 -0.24 -0.04 0.95 -0.61 1cd9B1 GLN 86 H -0.18 0.46 0.30 -0.55 8.47 8.50 1cd9B1 GLN 86 HA 0.04 0.28 1.12 -0.75 4.36 5.04 1cd9B1 GLN 86 HB2 0.23 -0.01 -0.04 -0.04 2.15 2.28 1cd9B1 GLN 86 HB3 0.01 0.01 0.20 -0.04 2.02 2.19 1cd9B1 GLN 86 HG2 0.00 -0.00 -0.33 -0.04 2.40 2.04 1cd9B1 GLN 86 HG3 0.07 0.08 0.01 -0.04 2.39 2.51 1cd9B1 GLN 86 HE21 0.18 -0.03 -0.06 -0.04 6.97 7.01 1cd9B1 GLN 86 HE22 0.30 0.02 -0.07 -0.04 7.69 7.89 1cd9B1 ALA 87 H -0.02 0.49 0.25 -0.55 8.40 8.57 1cd9B1 ALA 87 HA -0.40 0.25 0.92 -0.75 4.34 4.36 1cd9B1 ALA 87 HB3 -0.13 -0.01 0.01 -0.04 1.41 1.23 1cd9B1 GLU 88 H -0.26 0.82 0.42 -0.55 8.60 9.04 1cd9B1 GLU 88 HA -0.07 0.20 1.07 -0.75 4.29 4.74 1cd9B1 GLU 88 HB2 -0.05 -0.02 -0.02 -0.04 2.09 1.96 1cd9B1 GLU 88 HB3 -0.08 -0.03 0.20 -0.04 1.99 2.04 1cd9B1 GLU 88 HG2 -0.04 0.03 -0.20 -0.04 2.34 2.09 1cd9B1 GLU 88 HG3 -0.03 0.02 0.00 -0.04 2.34 2.29 1cd9B1 ASN 89 H -0.06 0.80 0.41 -0.55 8.53 9.14 1cd9B1 ASN 89 HA -0.06 0.21 0.93 -0.75 4.76 5.09 1cd9B1 ASN 89 HB2 -0.06 0.02 -0.05 -0.04 2.88 2.75 1cd9B1 ASN 89 HB3 -0.02 -0.13 -0.03 -0.04 2.79 2.58 1cd9B1 ASN 89 HD21 0.05 0.01 0.00 -0.04 7.03 7.05 1cd9B1 ASN 89 HD22 0.03 0.01 0.08 -0.04 7.74 7.82 1cd9B1 MET 90 H -0.01 0.22 0.12 -0.55 8.47 8.25 1cd9B1 MET 90 HA -0.01 0.08 0.35 -0.75 4.52 4.18 1cd9B1 MET 90 HB2 -0.00 0.04 0.14 -0.04 2.15 2.28 1cd9B1 MET 90 HB3 0.00 0.00 0.07 -0.04 2.03 2.07 1cd9B1 MET 90 HG2 -0.00 0.02 0.06 -0.04 2.63 2.67 1cd9B1 MET 90 HG3 -0.00 -0.02 0.10 -0.04 2.56 2.60 1cd9B1 MET 90 HE3 -0.00 0.00 -0.08 -0.04 2.10 1.98 1cd9B1 LEU 91 H -0.00 0.00 -0.64 -0.55 8.37 7.18 1cd9B1 LEU 91 HA -0.00 0.22 0.95 -0.75 4.35 4.77 1cd9B1 LEU 91 HB2 0.02 0.00 -0.20 -0.04 1.64 1.42 1cd9B1 LEU 91 HB3 0.01 0.00 0.10 -0.04 1.64 1.72 1cd9B1 LEU 91 HG 0.00 -0.06 -0.28 -0.04 1.64 1.26 1cd9B1 LEU 91 HD13 -0.01 -0.01 -0.28 -0.04 0.93 0.60 1cd9B1 LEU 91 HD23 -0.01 0.04 -0.16 -0.04 0.89 0.72 1cd9B1 GLY 92 H -0.01 0.54 0.05 -0.55 8.43 8.46 1cd9B1 GLY 92 HA2 -0.00 0.01 0.28 -0.51 4.01 3.78 1cd9B1 GLY 92 HA3 0.00 0.18 0.79 -0.51 4.01 4.47 1cd9B1 SER 93 H -0.00 0.28 0.25 -0.55 8.46 8.44 1cd9B1 SER 93 HA -0.03 0.41 1.01 -0.75 4.49 5.13 1cd9B1 SER 93 HB2 -0.00 -0.06 0.03 -0.04 3.95 3.87 1cd9B1 SER 93 HB3 -0.00 0.05 0.08 -0.04 3.93 4.01 1cd9B1 SER 94 H -0.01 0.48 0.36 -0.55 8.46 8.74 1cd9B1 SER 94 HA 0.01 0.11 0.67 -0.75 4.49 4.53 1cd9B1 SER 94 HB2 0.02 -0.06 -0.14 -0.04 3.95 3.73 1cd9B1 SER 94 HB3 0.02 0.19 -0.35 -0.04 3.93 3.75 1cd9B1 GLU 95 H 0.02 0.27 0.23 -0.55 8.60 8.58 1cd9B1 GLU 95 HA 0.09 0.26 1.04 -0.75 4.29 4.93 1cd9B1 GLU 95 HB2 -0.02 -0.05 -0.02 -0.04 2.09 1.96 1cd9B1 GLU 95 HB3 0.07 0.10 0.03 -0.04 1.99 2.15 1cd9B1 GLU 95 HG2 0.14 0.05 -0.06 -0.04 2.34 2.42 1cd9B1 GLU 95 HG3 0.02 -0.10 -0.39 -0.04 2.34 1.84 1cd9B1 SER 96 H 0.13 0.35 0.33 -0.55 8.46 8.72 1cd9B1 SER 96 HA 0.05 0.23 0.68 -0.75 4.49 4.70 1cd9B1 SER 96 HB2 0.08 0.07 0.12 -0.04 3.95 4.18 1cd9B1 SER 96 HB3 0.03 -0.06 0.08 -0.04 3.93 3.94 1cd9B1 PRO 97 HA 0.00 0.04 0.54 -0.51 4.44 4.52 1cd9B1 PRO 97 HB2 0.03 0.07 0.01 -0.04 2.28 2.36 1cd9B1 PRO 97 HB3 0.02 0.00 0.14 -0.04 2.02 2.13 1cd9B1 PRO 97 HG2 0.05 -0.01 0.09 -0.04 2.03 2.12 1cd9B1 PRO 97 HG3 0.04 0.01 0.11 -0.04 2.03 2.14 1cd9B1 PRO 97 HD2 0.05 0.19 0.30 -0.04 3.68 4.18 1cd9B1 PRO 97 HD3 0.03 0.15 0.19 -0.04 3.65 3.97 1cd9B1 LYS 98 H 0.01 0.06 0.14 -0.55 8.42 8.07 1cd9B1 LYS 98 HA 0.20 0.23 0.63 -0.75 4.32 4.62 1cd9B1 LYS 98 HB2 0.01 -0.04 0.09 -0.04 1.87 1.89 1cd9B1 LYS 98 HB3 0.10 0.01 -0.06 -0.04 1.79 1.81 1cd9B1 LYS 98 HG2 0.15 0.02 -0.18 -0.04 1.46 1.41 1cd9B1 LYS 98 HG3 -0.19 -0.01 -0.03 -0.04 1.46 1.19 1cd9B1 LYS 98 HD2 -0.10 0.00 -0.04 -0.04 1.69 1.50 1cd9B1 LYS 98 HD3 -0.05 -0.00 -0.11 -0.04 1.68 1.47 1cd9B1 LYS 98 HE2 -0.53 0.00 -0.08 -0.04 2.99 2.34 1cd9B1 LYS 98 HE3 -2.03 0.00 -0.12 -0.04 2.99 0.80 1cd9B1 LEU 99 H 0.14 0.78 0.41 -0.55 8.37 9.15 1cd9B1 LEU 99 HA 0.07 0.10 0.84 -0.75 4.35 4.60 1cd9B1 LEU 99 HB2 0.08 0.07 0.02 -0.04 1.64 1.77 1cd9B1 LEU 99 HB3 0.08 0.01 0.10 -0.04 1.64 1.79 1cd9B1 LEU 99 HG 0.06 -0.07 -0.25 -0.04 1.64 1.34 1cd9B1 LEU 99 HD13 0.07 -0.03 0.04 -0.04 0.93 0.96 1cd9B1 LEU 99 HD23 0.07 0.02 -0.15 -0.04 0.89 0.79 1cd9B1 CYS 100 H 0.07 0.19 0.11 -0.55 8.50 8.32 1cd9B1 CYS 100 HA 0.06 0.39 1.08 -0.75 4.58 5.36 1cd9B1 CYS 100 HB2 0.06 0.08 -0.20 -0.04 2.97 2.87 1cd9B1 CYS 100 HB3 0.09 -0.03 0.13 -0.04 2.97 3.12 1cd9B1 LEU 101 H 0.04 0.58 0.26 -0.55 8.37 8.71 1cd9B1 LEU 101 HA 0.01 0.18 0.90 -0.75 4.35 4.68 1cd9B1 LEU 101 HB2 -0.05 -0.01 -0.14 -0.04 1.64 1.41 1cd9B1 LEU 101 HB3 0.02 0.07 -0.26 -0.04 1.64 1.43 1cd9B1 LEU 101 HG 0.01 0.05 -0.17 -0.04 1.64 1.49 1cd9B1 LEU 101 HD13 -0.03 -0.01 -0.53 -0.04 0.93 0.32 1cd9B1 LEU 101 HD23 0.03 0.01 -0.22 -0.04 0.89 0.67 1cd9B1 ASP 102 H -0.23 0.28 0.10 -0.55 8.40 8.00 1cd9B1 ASP 102 HA -0.23 0.47 0.70 -0.75 4.63 4.81 1cd9B1 ASP 102 HB2 -0.80 0.02 -0.22 -0.04 2.71 1.67 1cd9B1 ASP 102 HB3 -0.39 -0.00 0.10 -0.04 2.70 2.36 1cd9B1 PRO 103 HA -0.06 0.08 0.25 -0.51 4.44 4.20 1cd9B1 PRO 103 HB2 -0.13 -0.03 -0.01 -0.04 2.28 2.07 1cd9B1 PRO 103 HB3 -0.05 0.04 -0.05 -0.04 2.02 1.91 1cd9B1 PRO 103 HG2 -0.07 0.06 -0.08 -0.04 2.03 1.90 1cd9B1 PRO 103 HG3 -0.05 0.08 -0.04 -0.04 2.03 1.97 1cd9B1 PRO 103 HD2 -0.14 0.04 0.24 -0.04 3.68 3.78 1cd9B1 PRO 103 HD3 -0.09 0.33 0.19 -0.04 3.65 4.03 1cd9B1 MET 104 H -0.28 0.02 -0.32 -0.55 8.47 7.35 1cd9B1 MET 104 HA -0.14 0.10 0.34 -0.75 4.52 4.06 1cd9B1 MET 104 HB2 -0.55 -0.04 0.02 -0.04 2.15 1.54 1cd9B1 MET 104 HB3 -0.29 0.10 0.09 -0.04 2.03 1.89 1cd9B1 MET 104 HG2 -0.62 -0.17 0.03 -0.04 2.63 1.83 1cd9B1 MET 104 HG3 -1.45 0.08 -0.01 -0.04 2.56 1.14 1cd9B1 MET 104 HE3 0.12 0.02 -0.02 -0.04 2.10 2.18 1cd9B1 ASP 105 H -0.16 0.65 -0.36 -0.55 8.40 7.98 1cd9B1 ASP 105 HA -0.14 0.30 0.64 -0.75 4.63 4.68 1cd9B1 ASP 105 HB2 -0.16 0.04 0.15 -0.04 2.71 2.69 1cd9B1 ASP 105 HB3 -0.15 -0.01 0.06 -0.04 2.70 2.56 1cd9B1 VAL 106 H -0.07 0.35 -0.25 -0.55 8.24 7.73 1cd9B1 VAL 106 HA -0.03 0.22 0.89 -0.75 4.13 4.46 1cd9B1 VAL 106 HB 0.22 0.12 0.25 -0.04 2.12 2.67 1cd9B1 VAL 106 HG13 0.06 -0.02 -0.18 -0.04 0.97 0.78 1cd9B1 VAL 106 HG23 0.02 -0.05 -0.15 -0.04 0.95 0.73 1cd9B1 VAL 107 H -0.03 0.25 -0.20 -0.55 8.24 7.70 1cd9B1 VAL 107 HA 0.02 0.02 0.63 -0.75 4.13 4.05 1cd9B1 VAL 107 HB -0.00 0.05 0.10 -0.04 2.12 2.23 1cd9B1 VAL 107 HG13 0.09 -0.02 -0.23 -0.04 0.97 0.77 1cd9B1 VAL 107 HG23 0.01 -0.01 0.01 -0.04 0.95 0.91 1cd9B1 LYS 108 H -0.05 0.59 0.35 -0.55 8.42 8.76 1cd9B1 LYS 108 HA -0.01 0.12 0.77 -0.75 4.32 4.44 1cd9B1 LYS 108 HB2 -0.23 -0.00 0.06 -0.04 1.87 1.65 1cd9B1 LYS 108 HB3 -0.37 -0.05 0.19 -0.04 1.79 1.51 1cd9B1 LYS 108 HG2 -0.23 -0.04 -0.35 -0.04 1.46 0.80 1cd9B1 LYS 108 HG3 -0.17 0.10 -0.06 -0.04 1.46 1.29 1cd9B1 LYS 108 HD2 -0.22 0.01 -0.04 -0.04 1.69 1.40 1cd9B1 LYS 108 HD3 -0.39 -0.10 -0.03 -0.04 1.68 1.11 1cd9B1 LYS 108 HE2 -0.11 -0.04 -0.06 -0.04 2.99 2.74 1cd9B1 LYS 108 HE3 -0.13 0.08 -0.04 -0.04 2.99 2.86 1cd9B1 LEU 109 H -0.03 0.23 0.11 -0.55 8.37 8.14 1cd9B1 LEU 109 HA -0.00 0.04 0.59 -0.75 4.35 4.22 1cd9B1 LEU 109 HB2 -0.00 0.08 0.03 -0.04 1.64 1.70 1cd9B1 LEU 109 HB3 -0.06 0.01 -0.12 -0.04 1.64 1.44 1cd9B1 LEU 109 HG 0.10 0.04 -0.05 -0.04 1.64 1.69 1cd9B1 LEU 109 HD13 0.17 -0.01 -0.11 -0.04 0.93 0.94 1cd9B1 LEU 109 HD23 -0.03 0.03 -0.17 -0.04 0.89 0.69 1cd9B1 GLU 110 H -0.81 0.14 0.21 -0.55 8.60 7.59 1cd9B1 GLU 110 HA -0.48 0.19 0.83 -0.75 4.29 4.08 1cd9B1 GLU 110 HB2 -2.86 -0.10 0.12 -0.04 2.09 -0.79 1cd9B1 GLU 110 HB3 -0.93 0.10 0.07 -0.04 1.99 1.19 1cd9B1 GLU 110 HG2 -0.46 0.07 0.08 -0.04 2.34 1.98 1cd9B1 GLU 110 HG3 -0.79 -0.02 -0.15 -0.04 2.34 1.33 1cd9B1 PRO 111 HA -0.09 0.01 0.47 -0.51 4.44 4.32 1cd9B1 PRO 111 HB2 -0.05 0.06 0.08 -0.04 2.28 2.33 1cd9B1 PRO 111 HB3 -0.10 0.38 -0.02 -0.04 2.02 2.25 1cd9B1 PRO 111 HG2 -0.10 -0.01 0.04 -0.04 2.03 1.91 1cd9B1 PRO 111 HG3 -0.08 0.07 -0.05 -0.04 2.03 1.93 1cd9B1 PRO 111 HD2 -0.30 0.01 0.22 -0.04 3.68 3.58 1cd9B1 PRO 111 HD3 -0.19 0.16 0.19 -0.04 3.65 3.77 1cd9B1 PRO 112 HA 0.14 0.00 0.60 -0.51 4.44 4.68 1cd9B1 PRO 112 HB2 0.10 0.11 -0.12 -0.04 2.28 2.33 1cd9B1 PRO 112 HB3 0.09 -0.03 0.03 -0.04 2.02 2.07 1cd9B1 PRO 112 HG2 -0.07 0.01 -0.11 -0.04 2.03 1.82 1cd9B1 PRO 112 HG3 -0.10 0.02 -0.22 -0.04 2.03 1.69 1cd9B1 PRO 112 HD2 -0.07 0.23 0.18 -0.04 3.68 3.98 1cd9B1 PRO 112 HD3 -0.04 0.04 0.09 -0.04 3.65 3.70 1cd9B1 MET 113 H 0.16 0.46 0.15 -0.55 8.47 8.69 1cd9B1 MET 113 HA 0.10 0.10 0.61 -0.75 4.52 4.58 1cd9B1 MET 113 HB2 0.13 -0.03 0.21 -0.04 2.15 2.42 1cd9B1 MET 113 HB3 0.11 0.00 0.03 -0.04 2.03 2.12 1cd9B1 MET 113 HG2 0.12 -0.00 -0.01 -0.04 2.63 2.70 1cd9B1 MET 113 HG3 0.16 0.02 -0.08 -0.04 2.56 2.61 1cd9B1 MET 113 HE3 0.07 -0.01 -0.00 -0.04 2.10 2.12 1cd9B1 LEU 114 H 0.09 0.30 0.18 -0.55 8.37 8.40 1cd9B1 LEU 114 HA 0.24 0.25 0.94 -0.75 4.35 5.02 1cd9B1 LEU 114 HB2 0.05 -0.03 -0.08 -0.04 1.64 1.54 1cd9B1 LEU 114 HB3 0.07 0.03 0.10 -0.04 1.64 1.80 1cd9B1 LEU 114 HG 0.12 -0.00 -0.29 -0.04 1.64 1.42 1cd9B1 LEU 114 HD13 0.14 0.03 -0.12 -0.04 0.93 0.93 1cd9B1 LEU 114 HD23 0.01 -0.01 -0.24 -0.04 0.89 0.61 1cd9B1 GLN 115 H 0.19 0.61 0.33 -0.55 8.47 9.05 1cd9B1 GLN 115 HA 0.10 0.12 0.79 -0.75 4.36 4.62 1cd9B1 GLN 115 HB2 0.08 -0.00 0.11 -0.04 2.15 2.30 1cd9B1 GLN 115 HB3 0.09 0.01 -0.19 -0.04 2.02 1.89 1cd9B1 GLN 115 HG2 0.12 0.05 0.01 -0.04 2.40 2.54 1cd9B1 GLN 115 HG3 0.08 0.08 -0.16 -0.04 2.39 2.35 1cd9B1 GLN 115 HE21 0.05 -0.04 -0.08 -0.04 6.97 6.86 1cd9B1 GLN 115 HE22 0.05 0.00 -0.10 -0.04 7.69 7.61 1cd9B1 ALA 116 H 0.09 0.10 0.15 -0.55 8.40 8.20 1cd9B1 ALA 116 HA 0.14 0.18 0.77 -0.75 4.34 4.67 1cd9B1 ALA 116 HB3 0.10 -0.00 0.07 -0.04 1.41 1.53 1cd9B1 LEU 117 H 0.17 0.38 0.27 -0.55 8.37 8.64 1cd9B1 LEU 117 HA 0.08 0.18 0.97 -0.75 4.35 4.82 1cd9B1 LEU 117 HB2 0.25 -0.03 -0.03 -0.04 1.64 1.79 1cd9B1 LEU 117 HB3 0.06 -0.01 -0.21 -0.04 1.64 1.44 1cd9B1 LEU 117 HG 0.15 -0.02 -0.50 -0.04 1.64 1.23 1cd9B1 LEU 117 HD13 0.09 0.04 -0.11 -0.04 0.93 0.91 1cd9B1 LEU 117 HD23 0.06 0.06 -0.20 -0.04 0.89 0.76 1cd9B1 ASP 118 H 0.03 0.22 0.09 -0.55 8.40 8.19 1cd9B1 ASP 118 HA 0.01 0.04 0.44 -0.75 4.63 4.38 1cd9B1 ASP 118 HB2 0.02 0.02 0.14 -0.04 2.71 2.85 1cd9B1 ASP 118 HB3 -0.01 0.02 0.23 -0.04 2.70 2.91 1cd9B1 ILE 119 H -0.04 0.35 0.17 -0.55 8.25 8.18 1cd9B1 ILE 119 HA -0.18 0.16 0.48 -0.75 4.18 3.89 1cd9B1 ILE 119 HB -0.25 0.05 0.11 -0.04 1.89 1.76 1cd9B1 ILE 119 HG12 -0.25 0.02 -0.21 -0.04 1.49 1.01 1cd9B1 ILE 119 HG13 -1.18 -0.01 -0.05 -0.04 1.21 -0.08 1cd9B1 ILE 119 HG23 -0.47 0.00 0.04 -0.04 0.93 0.46 1cd9B1 ILE 119 HD13 -0.44 0.01 -0.10 -0.04 0.88 0.31 1cd9B1 GLN 127 HA 0.05 -0.01 0.19 -0.75 4.36 3.84 1cd9B1 GLN 127 HB2 0.07 -0.02 0.03 -0.04 2.15 2.18 1cd9B1 GLN 127 HB3 0.10 -0.06 -0.02 -0.04 2.02 2.00 1cd9B1 GLN 127 HG2 0.03 0.02 -0.19 -0.04 2.40 2.22 1cd9B1 GLN 127 HG3 0.04 0.03 0.01 -0.04 2.39 2.43 1cd9B1 GLN 127 HE21 -0.00 -0.01 -0.06 -0.04 6.97 6.86 1cd9B1 GLN 127 HE22 -0.01 0.01 -0.08 -0.04 7.69 7.58 1cd9B1 PRO 128 HA 0.06 0.08 0.82 -0.51 4.44 4.88 1cd9B1 PRO 128 HB2 0.11 0.10 -0.07 -0.04 2.28 2.37 1cd9B1 PRO 128 HB3 0.06 0.01 -0.05 -0.04 2.02 2.00 1cd9B1 PRO 128 HG2 0.14 0.02 0.03 -0.04 2.03 2.18 1cd9B1 PRO 128 HG3 0.05 0.02 0.02 -0.04 2.03 2.09 1cd9B1 PRO 128 HD2 0.07 0.06 0.16 -0.04 3.68 3.93 1cd9B1 PRO 128 HD3 0.05 0.12 0.12 -0.04 3.65 3.90 1cd9B1 GLY 129 H 0.01 0.32 0.19 -0.55 8.43 8.40 1cd9B1 GLY 129 HA2 -0.13 0.26 0.38 -0.51 4.01 4.01 1cd9B1 GLY 129 HA3 -0.33 0.03 0.58 -0.51 4.01 3.78 1cd9B1 CYS 130 H -0.11 0.02 0.19 -0.55 8.50 8.05 1cd9B1 CYS 130 HA -0.42 0.29 1.15 -0.75 4.58 4.86 1cd9B1 CYS 130 HB2 -0.22 0.02 -0.02 -0.04 2.97 2.70 1cd9B1 CYS 130 HB3 -1.11 0.03 -0.06 -0.04 2.97 1.80 1cd9B1 LEU 131 H -0.73 0.55 0.37 -0.55 8.37 8.01 1cd9B1 LEU 131 HA -0.07 0.15 0.86 -0.75 4.35 4.53 1cd9B1 LEU 131 HB2 -0.30 0.03 0.00 -0.04 1.64 1.33 1cd9B1 LEU 131 HB3 -0.09 0.02 -0.14 -0.04 1.64 1.39 1cd9B1 LEU 131 HG -0.20 -0.04 -0.46 -0.04 1.64 0.90 1cd9B1 LEU 131 HD13 -0.16 0.00 -0.22 -0.04 0.93 0.51 1cd9B1 LEU 131 HD23 0.02 0.01 -0.19 -0.04 0.89 0.68 1cd9B1 TRP 132 H 0.31 0.23 0.24 -0.55 7.97 8.20 1cd9B1 TRP 132 HA 0.02 0.27 1.05 -0.75 4.62 5.20 1cd9B1 TRP 132 HB2 0.01 -0.00 0.13 -0.04 3.23 3.33 1cd9B1 TRP 132 HB3 0.02 0.05 -0.02 -0.04 3.23 3.24 1cd9B1 TRP 132 HD1 -0.02 -0.02 -0.18 -0.04 7.22 6.95 1cd9B1 TRP 132 HE1 -0.05 -0.00 -0.10 -0.04 10.20 10.01 1cd9B1 TRP 132 HE3 -0.02 0.00 -0.04 -0.04 7.59 7.49 1cd9B1 TRP 132 HZ2 -0.04 0.02 -0.11 -0.04 7.44 7.27 1cd9B1 TRP 132 HZ3 -0.03 0.05 -0.08 -0.04 7.13 7.04 1cd9B1 TRP 132 HH2 -0.03 0.07 -0.08 -0.04 7.19 7.11 1cd9B1 LEU 133 H 0.28 0.50 0.30 -0.55 8.37 8.91 1cd9B1 LEU 133 HA 0.23 0.24 1.05 -0.75 4.35 5.12 1cd9B1 LEU 133 HB2 0.60 -0.03 -0.09 -0.04 1.64 2.08 1cd9B1 LEU 133 HB3 0.42 0.04 0.02 -0.04 1.64 2.08 1cd9B1 LEU 133 HG 0.21 -0.04 -0.32 -0.04 1.64 1.45 1cd9B1 LEU 133 HD13 0.26 0.00 -0.17 -0.04 0.93 0.98 1cd9B1 LEU 133 HD23 0.15 0.03 -0.18 -0.04 0.89 0.85 1cd9B1 SER 134 H 0.26 0.50 0.27 -0.55 8.46 8.94 1cd9B1 SER 134 HA -0.15 0.19 0.55 -0.75 4.49 4.32 1cd9B1 SER 134 HB2 0.02 0.22 -0.04 -0.04 3.95 4.11 1cd9B1 SER 134 HB3 0.09 -0.03 -0.05 -0.04 3.93 3.89 1cd9B1 TRP 135 H -0.44 0.45 0.27 -0.55 7.97 7.71 1cd9B1 TRP 135 HA 0.03 0.35 0.54 -0.75 4.62 4.79 1cd9B1 TRP 135 HB2 0.01 0.06 -0.05 -0.04 3.23 3.20 1cd9B1 TRP 135 HB3 0.01 0.00 -0.01 -0.04 3.23 3.19 1cd9B1 TRP 135 HD1 -0.01 0.26 -0.44 -0.04 7.22 6.99 1cd9B1 TRP 135 HE1 -0.05 0.48 -0.47 -0.04 10.20 10.12 1cd9B1 TRP 135 HE3 -0.02 0.00 -0.45 -0.04 7.59 7.08 1cd9B1 TRP 135 HZ2 -0.24 0.03 -0.20 -0.04 7.44 6.99 1cd9B1 TRP 135 HZ3 -0.24 -0.02 -0.24 -0.04 7.13 6.59 1cd9B1 TRP 135 HH2 -1.42 -0.01 -0.17 -0.04 7.19 5.54 1cd9B1 LYS 136 H 0.23 0.52 0.30 -0.55 8.42 8.92 1cd9B1 LYS 136 HA 0.08 0.11 0.71 -0.75 4.32 4.46 1cd9B1 LYS 136 HB2 0.09 -0.03 0.11 -0.04 1.87 2.00 1cd9B1 LYS 136 HB3 0.06 0.05 0.13 -0.04 1.79 1.99 1cd9B1 LYS 136 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 1cd9B1 LYS 136 HG3 0.03 -0.03 -0.27 -0.04 1.46 1.15 1cd9B1 LYS 136 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.65 1cd9B1 LYS 136 HD3 0.02 0.00 0.00 -0.04 1.68 1.67 1cd9B1 LYS 136 HE2 0.01 0.01 -0.05 -0.04 2.99 2.91 1cd9B1 LYS 136 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 1cd9B1 PRO 137 HA 0.17 0.09 0.72 -0.51 4.44 4.90 1cd9B1 PRO 137 HB2 0.09 0.03 -0.09 -0.04 2.28 2.28 1cd9B1 PRO 137 HB3 0.11 0.09 0.02 -0.04 2.02 2.19 1cd9B1 PRO 137 HG2 0.03 -0.03 -0.15 -0.04 2.03 1.84 1cd9B1 PRO 137 HG3 0.04 0.09 -0.04 -0.04 2.03 2.08 1cd9B1 PRO 137 HD2 0.06 0.03 0.15 -0.04 3.68 3.88 1cd9B1 PRO 137 HD3 0.11 0.26 -0.05 -0.04 3.65 3.93 1cd9B1 TRP 138 H 0.30 0.18 0.06 -0.55 7.97 7.96 1cd9B1 TRP 138 HA 0.02 0.05 0.42 -0.75 4.62 4.35 1cd9B1 TRP 138 HB2 0.00 0.34 0.00 -0.04 3.23 3.53 1cd9B1 TRP 138 HB3 -0.01 -0.08 0.15 -0.04 3.23 3.24 1cd9B1 TRP 138 HD1 0.02 0.04 0.03 -0.04 7.22 7.26 1cd9B1 TRP 138 HE1 0.02 0.00 -0.00 -0.04 10.20 10.18 1cd9B1 TRP 138 HE3 -0.03 0.05 0.05 -0.04 7.59 7.61 1cd9B1 TRP 138 HZ2 0.02 -0.01 -0.01 -0.04 7.44 7.40 1cd9B1 TRP 138 HZ3 -0.03 0.10 0.01 -0.04 7.13 7.17 1cd9B1 TRP 138 HH2 0.00 -0.14 0.04 -0.04 7.19 7.05 1cd9B1 LYS 139 H -0.06 0.14 0.21 -0.55 8.42 8.16 1cd9B1 LYS 139 HA -0.13 0.06 0.21 -0.75 4.32 3.70 1cd9B1 LYS 139 HB2 -0.06 0.03 0.17 -0.04 1.87 1.97 1cd9B1 LYS 139 HB3 -0.18 0.02 0.08 -0.04 1.79 1.67 1cd9B1 LYS 139 HG2 -0.09 -0.01 -0.08 -0.04 1.46 1.24 1cd9B1 LYS 139 HG3 -0.06 -0.01 0.06 -0.04 1.46 1.41 1cd9B1 LYS 139 HD2 -0.02 0.02 0.03 -0.04 1.69 1.68 1cd9B1 LYS 139 HD3 -0.04 -0.00 -0.00 -0.04 1.68 1.60 1cd9B1 LYS 139 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1cd9B1 LYS 139 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1cd9B1 PRO 140 HA -0.31 0.09 0.43 -0.51 4.44 4.14 1cd9B1 PRO 140 HB2 -1.74 0.00 -0.09 -0.04 2.28 0.41 1cd9B1 PRO 140 HB3 -0.50 0.07 0.00 -0.04 2.02 1.56 1cd9B1 PRO 140 HG2 -0.85 0.02 -0.01 -0.04 2.03 1.15 1cd9B1 PRO 140 HG3 -0.42 0.06 0.02 -0.04 2.03 1.65 1cd9B1 PRO 140 HD2 -2.66 0.08 -0.25 -0.04 3.68 0.81 1cd9B1 PRO 140 HD3 -0.66 0.06 0.07 -0.04 3.65 3.08 1cd9B1 SER 141 H -0.53 0.63 -0.38 -0.55 8.46 7.63 1cd9B1 SER 141 HA -0.33 0.18 0.96 -0.75 4.49 4.55 1cd9B1 SER 141 HB2 -0.11 -0.04 0.10 -0.04 3.95 3.86 1cd9B1 SER 141 HB3 0.05 -0.06 -0.05 -0.04 3.93 3.84 1cd9B1 GLU 142 H -0.15 0.56 -0.18 -0.55 8.60 8.28 1cd9B1 GLU 142 HA -0.06 0.06 0.20 -0.75 4.29 3.74 1cd9B1 GLU 142 HB2 -0.01 -0.04 0.05 -0.04 2.09 2.05 1cd9B1 GLU 142 HB3 -0.05 -0.01 0.02 -0.04 1.99 1.91 1cd9B1 GLU 142 HG2 -0.04 0.38 0.12 -0.04 2.34 2.75 1cd9B1 GLU 142 HG3 0.03 -0.04 -0.12 -0.04 2.34 2.16 1cd9B1 TYR 143 H -0.15 0.09 -0.56 -0.55 8.29 7.13 1cd9B1 TYR 143 HA -0.01 0.10 0.39 -0.75 4.56 4.28 1cd9B1 TYR 143 HB2 -0.01 -0.02 0.08 -0.04 3.06 3.06 1cd9B1 TYR 143 HB3 -0.03 -0.02 0.00 -0.04 2.98 2.89 1cd9B1 TYR 143 HD2 -0.01 -0.01 -0.15 -0.04 7.15 6.94 1cd9B1 TYR 143 HE2 0.03 0.05 -0.00 -0.04 6.85 6.89 1cd9B1 MET 144 H -0.45 0.54 -0.31 -0.55 8.47 7.70 1cd9B1 MET 144 HA -0.12 0.04 0.68 -0.75 4.52 4.37 1cd9B1 MET 144 HB2 -0.63 -0.08 0.02 -0.04 2.15 1.42 1cd9B1 MET 144 HB3 -0.29 0.17 0.09 -0.04 2.03 1.96 1cd9B1 MET 144 HG2 -0.11 0.06 -0.22 -0.04 2.63 2.33 1cd9B1 MET 144 HG3 -0.10 -0.01 0.04 -0.04 2.56 2.44 1cd9B1 MET 144 HE3 -0.20 -0.01 -0.01 -0.04 2.10 1.84 1cd9B1 GLU 145 H -0.03 0.13 0.17 -0.55 8.60 8.32 1cd9B1 GLU 145 HA -0.01 0.07 0.59 -0.75 4.29 4.18 1cd9B1 GLU 145 HB2 -0.01 0.02 0.16 -0.04 2.09 2.22 1cd9B1 GLU 145 HB3 -0.02 -0.01 0.17 -0.04 1.99 2.10 1cd9B1 GLU 145 HG2 0.00 -0.03 0.00 -0.04 2.34 2.28 1cd9B1 GLU 145 HG3 0.01 0.05 0.05 -0.04 2.34 2.41 1cd9B1 GLN 146 H -0.00 0.15 0.23 -0.55 8.47 8.31 1cd9B1 GLN 146 HA -0.06 0.19 1.06 -0.75 4.36 4.79 1cd9B1 GLN 146 HB2 0.01 -0.04 -0.04 -0.04 2.15 2.05 1cd9B1 GLN 146 HB3 -0.02 -0.02 -0.01 -0.04 2.02 1.92 1cd9B1 GLN 146 HG2 -0.07 -0.03 -0.41 -0.04 2.40 1.85 1cd9B1 GLN 146 HG3 -0.06 -0.00 -0.62 -0.04 2.39 1.66 1cd9B1 GLN 146 HE21 -0.00 -0.10 -0.19 -0.04 6.97 6.64 1cd9B1 GLN 146 HE22 -0.07 0.28 -0.13 -0.04 7.69 7.73 1cd9B1 GLU 147 H -0.07 0.60 0.30 -0.55 8.60 8.88 1cd9B1 GLU 147 HA 0.05 0.26 0.74 -0.75 4.29 4.59 1cd9B1 GLU 147 HB2 -0.00 -0.04 -0.13 -0.04 2.09 1.87 1cd9B1 GLU 147 HB3 -0.10 -0.01 0.01 -0.04 1.99 1.86 1cd9B1 GLU 147 HG2 0.08 -0.04 -0.13 -0.04 2.34 2.21 1cd9B1 GLU 147 HG3 0.14 0.06 -0.03 -0.04 2.34 2.46 1cd9B1 CYS 148 H 0.05 0.75 0.20 -0.55 8.50 8.96 1cd9B1 CYS 148 HA 0.11 0.21 1.16 -0.75 4.58 5.31 1cd9B1 CYS 148 HB2 -0.19 0.02 -0.19 -0.04 2.97 2.56 1cd9B1 CYS 148 HB3 -0.24 0.08 -0.04 -0.04 2.97 2.72 1cd9B1 GLU 149 H -0.17 0.52 0.35 -0.55 8.60 8.76 1cd9B1 GLU 149 HA -0.17 0.24 0.99 -0.75 4.29 4.60 1cd9B1 GLU 149 HB2 -0.60 -0.03 0.11 -0.04 2.09 1.52 1cd9B1 GLU 149 HB3 -0.25 0.04 0.02 -0.04 1.99 1.75 1cd9B1 GLU 149 HG2 0.01 -0.06 0.02 -0.04 2.34 2.26 1cd9B1 GLU 149 HG3 0.11 -0.02 -0.14 -0.04 2.34 2.24 1cd9B1 LEU 150 H -0.20 0.51 0.33 -0.55 8.37 8.47 1cd9B1 LEU 150 HA -0.08 0.23 1.06 -0.75 4.35 4.81 1cd9B1 LEU 150 HB2 -0.41 -0.01 -0.02 -0.04 1.64 1.16 1cd9B1 LEU 150 HB3 -0.17 -0.05 0.12 -0.04 1.64 1.51 1cd9B1 LEU 150 HG 0.08 -0.00 -0.45 -0.04 1.64 1.23 1cd9B1 LEU 150 HD13 -0.09 0.09 -0.03 -0.04 0.93 0.85 1cd9B1 LEU 150 HD23 0.03 -0.02 -0.14 -0.04 0.89 0.72 1cd9B1 ARG 151 H -0.22 0.61 0.31 -0.55 8.46 8.61 1cd9B1 ARG 151 HA -0.32 0.33 1.06 -0.75 4.34 4.65 1cd9B1 ARG 151 HB2 -1.20 -0.01 -0.02 -0.04 1.90 0.63 1cd9B1 ARG 151 HB3 -0.84 -0.02 -0.07 -0.04 1.80 0.82 1cd9B1 ARG 151 HG2 -2.92 -0.02 -0.15 -0.04 1.67 -1.46 1cd9B1 ARG 151 HG3 -1.27 -0.01 0.07 -0.04 1.67 0.42 1cd9B1 ARG 151 HD2 -2.12 -0.01 -0.12 -0.04 3.22 0.93 1cd9B1 ARG 151 HD3 -4.20 0.01 -0.15 -0.04 3.22 -1.16 1cd9B1 TYR 152 H -0.19 0.60 0.35 -0.55 8.29 8.50 1cd9B1 TYR 152 HA 0.35 0.39 0.87 -0.75 4.56 5.42 1cd9B1 TYR 152 HB2 0.18 0.01 0.03 -0.04 3.06 3.23 1cd9B1 TYR 152 HB3 0.07 -0.01 -0.09 -0.04 2.98 2.90 1cd9B1 TYR 152 HD2 0.11 -0.02 -0.28 -0.04 7.15 6.92 1cd9B1 TYR 152 HE2 0.03 -0.01 -0.14 -0.04 6.85 6.69 1cd9B1 GLN 153 H 0.43 0.50 0.31 -0.55 8.47 9.16 1cd9B1 GLN 153 HA 0.09 0.18 0.65 -0.75 4.36 4.53 1cd9B1 GLN 153 HB2 -0.44 0.07 -0.07 -0.04 2.15 1.67 1cd9B1 GLN 153 HB3 -0.67 -0.07 -0.32 -0.04 2.02 0.91 1cd9B1 GLN 153 HG2 -0.57 -0.06 -0.07 -0.04 2.40 1.66 1cd9B1 GLN 153 HG3 -0.43 0.13 -0.43 -0.04 2.39 1.61 1cd9B1 GLN 153 HE21 -0.84 -0.00 -0.10 -0.04 6.97 5.98 1cd9B1 GLN 153 HE22 -0.60 -0.03 -0.12 -0.04 7.69 6.89 1cd9B1 PRO 154 HA -1.26 0.16 0.67 -0.51 4.44 3.50 1cd9B1 PRO 154 HB2 -0.47 0.12 -0.22 -0.04 2.28 1.66 1cd9B1 PRO 154 HB3 -0.92 -0.05 -0.03 -0.04 2.02 0.98 1cd9B1 PRO 154 HG2 -0.24 -0.03 -0.01 -0.04 2.03 1.71 1cd9B1 PRO 154 HG3 -0.15 0.04 0.02 -0.04 2.03 1.91 1cd9B1 PRO 154 HD2 -0.18 0.11 0.25 -0.04 3.68 3.82 1cd9B1 PRO 154 HD3 0.03 0.14 0.14 -0.04 3.65 3.92 1cd9B1 GLN 155 H -0.32 0.79 0.29 -0.55 8.47 8.68 1cd9B1 GLN 155 HA -0.20 0.02 0.52 -0.75 4.36 3.95 1cd9B1 GLN 155 HB2 -0.12 0.01 0.19 -0.04 2.15 2.20 1cd9B1 GLN 155 HB3 -0.10 -0.03 0.01 -0.04 2.02 1.86 1cd9B1 GLN 155 HG2 -0.10 -0.01 -0.12 -0.04 2.40 2.14 1cd9B1 GLN 155 HG3 -0.07 0.03 -0.33 -0.04 2.39 1.98 1cd9B1 GLN 155 HE21 -0.02 -0.01 -0.08 -0.04 6.97 6.82 1cd9B1 GLN 155 HE22 -0.04 0.00 -0.09 -0.04 7.69 7.51 1cd9B1 LEU 156 H -0.20 0.21 0.17 -0.55 8.37 8.01 1cd9B1 LEU 156 HA -0.11 0.15 0.57 -0.75 4.35 4.21 1cd9B1 LEU 156 HB2 -0.15 0.03 -0.19 -0.04 1.64 1.29 1cd9B1 LEU 156 HB3 -0.10 -0.21 0.11 -0.04 1.64 1.39 1cd9B1 LEU 156 HG -0.19 -0.10 -0.72 -0.04 1.64 0.59 1cd9B1 LEU 156 HD13 -0.10 0.05 -0.05 -0.04 0.93 0.79 1cd9B1 LEU 156 HD23 -0.09 0.09 0.13 -0.04 0.89 0.97 1cd9B1 LYS 157 H -0.09 0.18 0.06 -0.55 8.42 8.01 1cd9B1 LYS 157 HA -0.08 0.02 0.46 -0.75 4.32 3.96 1cd9B1 LYS 157 HB2 -0.06 -0.00 0.13 -0.04 1.87 1.90 1cd9B1 LYS 157 HB3 -0.06 0.03 0.18 -0.04 1.79 1.89 1cd9B1 LYS 157 HG2 -0.06 0.04 -0.14 -0.04 1.46 1.27 1cd9B1 LYS 157 HG3 -0.05 -0.02 0.02 -0.04 1.46 1.37 1cd9B1 LYS 157 HD2 -0.05 0.02 0.01 -0.04 1.69 1.64 1cd9B1 LYS 157 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 1cd9B1 LYS 157 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.93 1cd9B1 LYS 157 HE3 -0.04 -0.01 0.02 -0.04 2.99 2.92 1cd9B1 GLY 158 H -0.11 0.16 0.26 -0.55 8.43 8.20 1cd9B1 GLY 158 HA2 -0.14 0.01 0.38 -0.51 4.01 3.75 1cd9B1 GLY 158 HA3 -0.10 -0.00 0.32 -0.51 4.01 3.72 1cd9B1 ALA 159 H -0.22 0.09 -0.09 -0.55 8.40 7.62 1cd9B1 ALA 159 HA -0.19 0.08 0.38 -0.75 4.34 3.86 1cd9B1 ALA 159 HB3 -0.33 -0.04 0.04 -0.04 1.41 1.04 1cd9B1 ASN 160 H -0.18 0.15 0.18 -0.55 8.53 8.13 1cd9B1 ASN 160 HA -0.21 0.12 0.83 -0.75 4.76 4.75 1cd9B1 ASN 160 HB2 -0.09 0.03 0.06 -0.04 2.88 2.84 1cd9B1 ASN 160 HB3 -0.07 -0.01 0.06 -0.04 2.79 2.73 1cd9B1 ASN 160 HD21 -0.01 -0.03 0.00 -0.04 7.03 6.95 1cd9B1 ASN 160 HD22 -0.02 -0.03 -0.02 -0.04 7.74 7.63 1cd9B1 TRP 161 H -0.09 0.11 0.10 -0.55 7.97 7.54 1cd9B1 TRP 161 HA -0.19 0.12 0.45 -0.75 4.62 4.25 1cd9B1 TRP 161 HB2 -0.18 -0.04 0.09 -0.04 3.23 3.06 1cd9B1 TRP 161 HB3 -0.26 0.01 -0.17 -0.04 3.23 2.77 1cd9B1 TRP 161 HD1 -0.20 -0.01 -0.03 -0.04 7.22 6.94 1cd9B1 TRP 161 HE1 -0.26 -0.01 -0.07 -0.04 10.20 9.83 1cd9B1 TRP 161 HE3 -0.23 0.11 -0.36 -0.04 7.59 7.07 1cd9B1 TRP 161 HZ2 -0.24 -0.01 -0.12 -0.04 7.44 7.03 1cd9B1 TRP 161 HZ3 -0.10 0.10 -0.28 -0.04 7.13 6.81 1cd9B1 TRP 161 HH2 -0.16 -0.02 -0.23 -0.04 7.19 6.75 1cd9B1 THR 162 H -0.01 0.61 0.39 -0.55 8.28 8.72 1cd9B1 THR 162 HA -0.12 0.10 0.84 -0.75 4.39 4.46 1cd9B1 THR 162 HB -1.03 0.08 0.22 -0.04 4.32 3.55 1cd9B1 THR 162 HG23 -0.27 -0.01 -0.09 -0.04 1.22 0.80 1cd9B1 LEU 163 H -0.13 0.15 0.18 -0.55 8.37 8.02 1cd9B1 LEU 163 HA -0.31 0.37 1.37 -0.75 4.35 5.02 1cd9B1 LEU 163 HB2 -0.27 -0.03 0.03 -0.04 1.64 1.34 1cd9B1 LEU 163 HB3 -1.07 -0.01 -0.12 -0.04 1.64 0.40 1cd9B1 LEU 163 HG -0.36 0.07 -0.19 -0.04 1.64 1.12 1cd9B1 LEU 163 HD13 -0.10 -0.00 -0.19 -0.04 0.93 0.59 1cd9B1 LEU 163 HD23 -0.35 -0.00 -0.12 -0.04 0.89 0.38 1cd9B1 VAL 164 H -0.33 0.56 0.32 -0.55 8.24 8.24 1cd9B1 VAL 164 HA 0.03 0.11 0.83 -0.75 4.13 4.34 1cd9B1 VAL 164 HB -0.02 -0.05 0.19 -0.04 2.12 2.19 1cd9B1 VAL 164 HG13 0.16 0.02 -0.05 -0.04 0.97 1.05 1cd9B1 VAL 164 HG23 0.23 0.01 -0.19 -0.04 0.95 0.96 1cd9B1 PHE 165 H 0.27 0.17 0.12 -0.55 8.34 8.34 1cd9B1 PHE 165 HA -0.09 0.20 1.10 -0.75 4.62 5.08 1cd9B1 PHE 165 HB2 0.10 0.02 -0.00 -0.04 3.15 3.23 1cd9B1 PHE 165 HB3 -0.45 -0.04 0.07 -0.04 3.06 2.60 1cd9B1 PHE 165 HD2 -0.03 0.01 -0.04 -0.04 7.28 7.18 1cd9B1 PHE 165 HE2 -0.01 0.03 -0.07 -0.04 7.38 7.28 1cd9B1 PHE 165 HZ -0.00 0.01 -0.06 -0.04 7.32 7.22 1cd9B1 HIS 166 H -0.21 0.10 0.11 -0.55 8.41 7.87 1cd9B1 HIS 166 HA 0.13 -0.00 0.33 -0.75 4.63 4.34 1cd9B1 HIS 166 HB2 0.13 0.13 0.00 -0.04 3.26 3.48 1cd9B1 HIS 166 HB3 0.09 -0.01 0.15 -0.04 3.20 3.39 1cd9B1 HIS 166 HD2 0.12 0.01 -0.18 -0.04 6.97 6.87 1cd9B1 HIS 166 HE1 0.05 0.01 -0.02 -0.04 7.75 7.75 1cd9B1 LEU 167 H 0.05 0.62 0.05 -0.55 8.37 8.55 1cd9B1 LEU 167 HA 0.14 0.14 0.62 -0.75 4.35 4.50 1cd9B1 LEU 167 HB2 -0.09 0.14 -0.07 -0.04 1.64 1.58 1cd9B1 LEU 167 HB3 0.06 0.08 -0.10 -0.04 1.64 1.63 1cd9B1 LEU 167 HG -0.01 -0.01 -0.33 -0.04 1.64 1.25 1cd9B1 LEU 167 HD13 -0.42 -0.03 -0.20 -0.04 0.93 0.24 1cd9B1 LEU 167 HD23 0.07 0.00 -0.07 -0.04 0.89 0.84 1cd9B1 PRO 168 HA 0.13 0.11 0.57 -0.51 4.44 4.74 1cd9B1 PRO 168 HB2 0.11 0.03 0.05 -0.04 2.28 2.42 1cd9B1 PRO 168 HB3 0.10 0.02 0.14 -0.04 2.02 2.24 1cd9B1 PRO 168 HG2 0.26 0.02 -0.08 -0.04 2.03 2.18 1cd9B1 PRO 168 HG3 0.12 0.02 0.07 -0.04 2.03 2.20 1cd9B1 PRO 168 HD2 0.23 0.07 0.20 -0.04 3.68 4.14 1cd9B1 PRO 168 HD3 0.16 0.17 0.17 -0.04 3.65 4.11 1cd9B1 SER 169 H 0.12 0.15 0.17 -0.55 8.46 8.35 1cd9B1 SER 169 HA 0.19 0.04 0.13 -0.75 4.49 4.10 1cd9B1 SER 169 HB2 0.06 0.07 0.18 -0.04 3.95 4.22 1cd9B1 SER 169 HB3 0.07 0.01 0.04 -0.04 3.93 4.01 1cd9B1 SER 170 H 0.10 0.13 -0.22 -0.55 8.46 7.92 1cd9B1 SER 170 HA -0.16 0.22 0.41 -0.75 4.49 4.20 1cd9B1 SER 170 HB2 -0.10 0.12 0.15 -0.04 3.95 4.07 1cd9B1 SER 170 HB3 0.03 0.01 -0.14 -0.04 3.93 3.78 1cd9B1 LYS 171 H -0.87 0.58 0.20 -0.55 8.42 7.78 1cd9B1 LYS 171 HA -0.36 0.07 0.65 -0.75 4.32 3.93 1cd9B1 LYS 171 HB2 -2.66 -0.00 -0.17 -0.04 1.87 -1.00 1cd9B1 LYS 171 HB3 -0.86 -0.00 -0.28 -0.04 1.79 0.61 1cd9B1 LYS 171 HG2 -0.27 0.12 -0.11 -0.04 1.46 1.16 1cd9B1 LYS 171 HG3 -0.39 -0.01 -0.13 -0.04 1.46 0.89 1cd9B1 LYS 171 HD2 0.01 0.07 -0.06 -0.04 1.69 1.66 1cd9B1 LYS 171 HD3 -0.15 -0.11 0.10 -0.04 1.68 1.47 1cd9B1 LYS 171 HE2 0.02 0.04 0.06 -0.04 2.99 3.07 1cd9B1 LYS 171 HE3 0.15 -0.01 0.03 -0.04 2.99 3.13 1cd9B1 ASP 172 H -0.17 0.13 0.11 -0.55 8.40 7.93 1cd9B1 ASP 172 HA -0.11 0.11 0.60 -0.75 4.63 4.48 1cd9B1 ASP 172 HB2 -0.05 -0.02 0.15 -0.04 2.71 2.74 1cd9B1 ASP 172 HB3 -0.04 0.02 0.03 -0.04 2.70 2.66 1cd9B1 GLN 173 H -0.05 0.15 0.04 -0.55 8.47 8.06 1cd9B1 GLN 173 HA 0.08 0.40 0.67 -0.75 4.36 4.76 1cd9B1 GLN 173 HB2 0.21 -0.03 -0.04 -0.04 2.15 2.25 1cd9B1 GLN 173 HB3 0.05 0.07 -0.13 -0.04 2.02 1.97 1cd9B1 GLN 173 HG2 0.02 -0.02 -0.05 -0.04 2.40 2.31 1cd9B1 GLN 173 HG3 0.06 -0.03 0.13 -0.04 2.39 2.51 1cd9B1 GLN 173 HE21 0.23 0.00 -0.10 -0.04 6.97 7.06 1cd9B1 GLN 173 HE22 0.20 -0.03 -0.28 -0.04 7.69 7.53 1cd9B1 PHE 174 H 0.24 0.47 0.17 -0.55 8.34 8.67 1cd9B1 PHE 174 HA 0.02 0.11 0.80 -0.75 4.62 4.80 1cd9B1 PHE 174 HB2 -0.14 0.00 -0.17 -0.04 3.15 2.81 1cd9B1 PHE 174 HB3 0.14 -0.02 -0.02 -0.04 3.06 3.12 1cd9B1 PHE 174 HD2 0.19 -0.04 -0.11 -0.04 7.28 7.27 1cd9B1 PHE 174 HE2 0.10 -0.01 -0.11 -0.04 7.38 7.32 1cd9B1 PHE 174 HZ 0.10 -0.01 -0.09 -0.04 7.32 7.28 1cd9B1 GLU 175 H -0.27 0.17 0.09 -0.55 8.60 8.04 1cd9B1 GLU 175 HA -0.73 0.23 0.88 -0.75 4.29 3.92 1cd9B1 GLU 175 HB2 -0.07 -0.02 0.02 -0.04 2.09 1.97 1cd9B1 GLU 175 HB3 -0.25 -0.01 0.12 -0.04 1.99 1.81 1cd9B1 GLU 175 HG2 -0.52 -0.01 -0.31 -0.04 2.34 1.46 1cd9B1 GLU 175 HG3 -1.15 0.02 -0.07 -0.04 2.34 1.11 1cd9B1 LEU 176 H -0.61 0.65 0.33 -0.55 8.37 8.19 1cd9B1 LEU 176 HA -0.44 0.14 0.84 -0.75 4.35 4.13 1cd9B1 LEU 176 HB2 -0.18 0.01 -0.12 -0.04 1.64 1.31 1cd9B1 LEU 176 HB3 -0.32 -0.01 0.10 -0.04 1.64 1.36 1cd9B1 LEU 176 HG -0.54 0.03 -0.21 -0.04 1.64 0.88 1cd9B1 LEU 176 HD13 -0.23 -0.00 -0.03 -0.04 0.93 0.63 1cd9B1 LEU 176 HD23 -0.68 -0.01 -0.14 -0.04 0.89 0.01 1cd9B1 CYS 177 H -0.29 0.20 0.09 -0.55 8.50 7.95 1cd9B1 CYS 177 HA -0.38 0.28 1.07 -0.75 4.58 4.80 1cd9B1 CYS 177 HB2 -0.20 0.00 -0.07 -0.04 2.97 2.67 1cd9B1 CYS 177 HB3 -0.20 -0.08 0.04 -0.04 2.97 2.70 1cd9B1 GLY 178 H -0.26 0.24 0.11 -0.55 8.43 7.98 1cd9B1 GLY 178 HA2 -0.16 0.04 0.31 -0.51 4.01 3.69 1cd9B1 GLY 178 HA3 -0.09 0.09 0.65 -0.51 4.01 4.15 1cd9B1 LEU 179 H -0.47 0.54 0.03 -0.55 8.37 7.93 1cd9B1 LEU 179 HA -0.21 0.04 0.48 -0.75 4.35 3.91 1cd9B1 LEU 179 HB2 -0.52 0.04 0.08 -0.04 1.64 1.20 1cd9B1 LEU 179 HB3 -1.28 -0.03 -0.04 -0.04 1.64 0.25 1cd9B1 LEU 179 HG -0.48 -0.03 -0.31 -0.04 1.64 0.77 1cd9B1 LEU 179 HD13 -0.71 -0.02 -0.19 -0.04 0.93 -0.03 1cd9B1 LEU 179 HD23 -0.51 0.00 -0.25 -0.04 0.89 0.09 1cd9B1 HIS 180 H 0.01 0.30 0.19 -0.55 8.41 8.36 1cd9B1 HIS 180 HA 0.08 0.27 0.89 -0.75 4.63 5.12 1cd9B1 HIS 180 HB2 0.04 0.01 -0.01 -0.04 3.26 3.27 1cd9B1 HIS 180 HB3 0.03 -0.00 0.10 -0.04 3.20 3.29 1cd9B1 HIS 180 HD2 0.01 0.09 -0.03 -0.04 6.97 6.99 1cd9B1 HIS 180 HE1 -0.02 0.21 -0.07 -0.04 7.75 7.83 1cd9B1 GLN 181 H 0.28 0.07 -0.01 -0.55 8.47 8.26 1cd9B1 GLN 181 HA 0.07 0.16 0.62 -0.75 4.36 4.46 1cd9B1 GLN 181 HB2 0.07 -0.02 0.06 -0.04 2.15 2.22 1cd9B1 GLN 181 HB3 -0.04 0.01 0.06 -0.04 2.02 2.02 1cd9B1 GLN 181 HG2 0.05 0.02 0.03 -0.04 2.40 2.46 1cd9B1 GLN 181 HG3 0.11 -0.04 0.02 -0.04 2.39 2.44 1cd9B1 GLN 181 HE21 0.04 0.02 0.03 -0.04 6.97 7.02 1cd9B1 GLN 181 HE22 0.13 -0.01 0.03 -0.04 7.69 7.81 1cd9B1 ALA 182 H 0.15 0.25 -0.25 -0.55 8.40 8.00 1cd9B1 ALA 182 HA -0.01 0.12 0.38 -0.75 4.34 4.07 1cd9B1 ALA 182 HB3 -0.21 0.04 -0.02 -0.04 1.41 1.18 1cd9B1 PRO 183 HA 0.07 0.17 0.56 -0.51 4.44 4.73 1cd9B1 PRO 183 HB2 0.02 0.01 0.03 -0.04 2.28 2.30 1cd9B1 PRO 183 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 1cd9B1 PRO 183 HG2 -0.01 0.03 0.04 -0.04 2.03 2.05 1cd9B1 PRO 183 HG3 -0.00 0.02 0.06 -0.04 2.03 2.06 1cd9B1 PRO 183 HD2 -0.04 0.15 0.26 -0.04 3.68 4.01 1cd9B1 PRO 183 HD3 -0.00 0.13 0.13 -0.04 3.65 3.87 1cd9B1 VAL 184 H -0.03 0.13 -0.15 -0.55 8.24 7.64 1cd9B1 VAL 184 HA 0.11 0.32 0.85 -0.75 4.13 4.66 1cd9B1 VAL 184 HB -0.02 -0.08 0.01 -0.04 2.12 2.00 1cd9B1 VAL 184 HG13 0.03 0.01 -0.20 -0.04 0.97 0.77 1cd9B1 VAL 184 HG23 0.02 -0.01 -0.26 -0.04 0.95 0.66 1cd9B1 TYR 185 H 0.21 0.69 0.29 -0.55 8.29 8.93 1cd9B1 TYR 185 HA 0.01 0.14 1.00 -0.75 4.56 4.96 1cd9B1 TYR 185 HB2 0.00 0.05 0.00 -0.04 3.06 3.07 1cd9B1 TYR 185 HB3 0.06 0.03 -0.09 -0.04 2.98 2.94 1cd9B1 TYR 185 HD2 0.08 0.01 -0.44 -0.04 7.15 6.77 1cd9B1 TYR 185 HE2 0.05 0.11 -0.18 -0.04 6.85 6.79 1cd9B1 THR 186 H 0.14 0.56 0.31 -0.55 8.28 8.74 1cd9B1 THR 186 HA 0.13 0.41 1.15 -0.75 4.39 5.32 1cd9B1 THR 186 HB 0.16 -0.06 0.07 -0.04 4.32 4.45 1cd9B1 THR 186 HG23 0.18 0.00 -0.14 -0.04 1.22 1.22 1cd9B1 LEU 187 H 0.12 0.61 0.41 -0.55 8.37 8.96 1cd9B1 LEU 187 HA 0.15 0.39 1.17 -0.75 4.35 5.30 1cd9B1 LEU 187 HB2 0.08 -0.06 0.01 -0.04 1.64 1.63 1cd9B1 LEU 187 HB3 0.06 0.03 0.03 -0.04 1.64 1.72 1cd9B1 LEU 187 HG 0.18 0.04 -0.17 -0.04 1.64 1.65 1cd9B1 LEU 187 HD13 0.11 -0.06 -0.41 -0.04 0.93 0.53 1cd9B1 LEU 187 HD23 0.02 -0.01 -0.17 -0.04 0.89 0.70 1cd9B1 GLN 188 H -0.13 0.58 0.40 -0.55 8.47 8.78 1cd9B1 GLN 188 HA 0.00 0.19 0.60 -0.75 4.36 4.40 1cd9B1 GLN 188 HB2 -0.54 -0.08 -0.04 -0.04 2.15 1.45 1cd9B1 GLN 188 HB3 0.06 0.01 0.03 -0.04 2.02 2.07 1cd9B1 GLN 188 HG2 -0.02 0.19 -0.21 -0.04 2.40 2.32 1cd9B1 GLN 188 HG3 -0.08 -0.12 -0.51 -0.04 2.39 1.64 1cd9B1 GLN 188 HE21 -0.05 -0.10 -0.07 -0.04 6.97 6.71 1cd9B1 GLN 188 HE22 0.02 0.61 0.01 -0.04 7.69 8.28 1cd9B1 MET 189 H 0.11 0.27 0.28 -0.55 8.47 8.58 1cd9B1 MET 189 HA 0.09 0.27 0.95 -0.75 4.52 5.07 1cd9B1 MET 189 HB2 -0.24 -0.01 -0.24 -0.04 2.15 1.62 1cd9B1 MET 189 HB3 -0.16 -0.01 0.00 -0.04 2.03 1.82 1cd9B1 MET 189 HG2 -0.34 -0.00 -0.14 -0.04 2.63 2.11 1cd9B1 MET 189 HG3 -0.42 0.18 -0.01 -0.04 2.56 2.27 1cd9B1 MET 189 HE3 -1.13 -0.01 -0.17 -0.04 2.10 0.75 1cd9B1 ARG 190 H -0.43 0.54 0.38 -0.55 8.46 8.41 1cd9B1 ARG 190 HA -0.27 0.19 0.73 -0.75 4.34 4.24 1cd9B1 ARG 190 HB2 -0.67 0.27 -0.17 -0.04 1.90 1.29 1cd9B1 ARG 190 HB3 -1.68 -0.12 -0.19 -0.04 1.80 -0.22 1cd9B1 ARG 190 HG2 -0.97 -0.13 -0.12 -0.04 1.67 0.41 1cd9B1 ARG 190 HG3 -0.55 0.04 -0.21 -0.04 1.67 0.91 1cd9B1 ARG 190 HD2 -4.13 -0.04 -0.11 -0.04 3.22 -1.10 1cd9B1 ARG 190 HD3 -2.01 -0.07 -0.08 -0.04 3.22 1.02 1cd9B1 CYS 191 H -0.03 0.20 0.20 -0.55 8.50 8.33 1cd9B1 CYS 191 HA 0.19 0.27 1.09 -0.75 4.58 5.37 1cd9B1 CYS 191 HB2 0.01 -0.02 -0.02 -0.04 2.97 2.90 1cd9B1 CYS 191 HB3 0.00 0.02 0.01 -0.04 2.97 2.96 1cd9B1 ILE 192 H -0.15 0.57 0.36 -0.55 8.25 8.48 1cd9B1 ILE 192 HA -0.26 0.19 0.56 -0.75 4.18 3.91 1cd9B1 ILE 192 HB -1.81 -0.06 -0.17 -0.04 1.89 -0.18 1cd9B1 ILE 192 HG12 -0.50 0.04 -0.06 -0.04 1.49 0.93 1cd9B1 ILE 192 HG13 -0.52 0.25 -0.43 -0.04 1.21 0.47 1cd9B1 ILE 192 HG23 -0.94 0.04 -0.18 -0.04 0.93 -0.19 1cd9B1 ILE 192 HD13 -1.09 0.04 -0.11 -0.04 0.88 -0.32 1cd9B1 ARG 193 H -0.25 0.18 0.05 -0.55 8.46 7.89 1cd9B1 ARG 193 HA -0.12 0.09 0.48 -0.75 4.34 4.04 1cd9B1 ARG 193 HB2 -0.13 -0.02 0.05 -0.04 1.90 1.76 1cd9B1 ARG 193 HB3 -0.17 0.08 -0.15 -0.04 1.80 1.52 1cd9B1 ARG 193 HG2 -0.08 0.06 -0.16 -0.04 1.67 1.46 1cd9B1 ARG 193 HG3 -0.08 -0.05 0.01 -0.04 1.67 1.52 1cd9B1 ARG 193 HD2 -0.08 0.02 -0.00 -0.04 3.22 3.11 1cd9B1 ARG 193 HD3 -0.10 0.04 -0.29 -0.04 3.22 2.84 1cd9B1 SER 194 H -0.08 0.73 0.38 -0.55 8.46 8.94 1cd9B1 SER 194 HA -0.10 0.04 0.52 -0.75 4.49 4.19 1cd9B1 SER 194 HB2 -0.04 -0.05 -0.31 -0.04 3.95 3.50 1cd9B1 SER 194 HB3 -0.03 -0.02 -0.04 -0.04 3.93 3.80 1cd9B1 SER 195 H -0.07 0.15 0.16 -0.55 8.46 8.15 1cd9B1 SER 195 HA -0.05 -0.01 0.34 -0.75 4.49 4.02 1cd9B1 SER 195 HB2 -0.02 0.17 -0.04 -0.04 3.95 4.02 1cd9B1 SER 195 HB3 -0.02 -0.04 0.14 -0.04 3.93 3.97 1cd9B1 LEU 196 H -0.09 0.23 -0.66 -0.55 8.37 7.31 1cd9B1 LEU 196 HA -0.05 0.14 0.80 -0.75 4.35 4.50 1cd9B1 LEU 196 HB2 -0.05 0.01 -0.09 -0.04 1.64 1.48 1cd9B1 LEU 196 HB3 -0.04 0.03 0.10 -0.04 1.64 1.69 1cd9B1 LEU 196 HG -0.01 0.02 -0.32 -0.04 1.64 1.29 1cd9B1 LEU 196 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 1cd9B1 LEU 196 HD23 0.01 -0.01 0.06 -0.04 0.89 0.91 1cd9B1 PRO 197 HA -0.18 0.03 0.61 -0.51 4.44 4.39 1cd9B1 PRO 197 HB2 -0.15 -0.04 0.20 -0.04 2.28 2.25 1cd9B1 PRO 197 HB3 -0.16 0.04 0.12 -0.04 2.02 1.98 1cd9B1 PRO 197 HG2 -0.05 -0.03 0.10 -0.04 2.03 2.01 1cd9B1 PRO 197 HG3 -0.07 0.04 0.06 -0.04 2.03 2.03 1cd9B1 PRO 197 HD2 -0.06 0.07 0.21 -0.04 3.68 3.86 1cd9B1 PRO 197 HD3 -0.04 0.14 0.20 -0.04 3.65 3.90 1cd9B1 GLY 198 H -0.33 0.23 0.29 -0.55 8.43 8.07 1cd9B1 GLY 198 HA2 -0.42 0.13 0.50 -0.51 4.01 3.71 1cd9B1 GLY 198 HA3 -0.25 0.00 0.39 -0.51 4.01 3.64 1cd9B1 PHE 199 H -0.15 0.20 0.21 -0.55 8.34 8.05 1cd9B1 PHE 199 HA -0.10 0.09 0.83 -0.75 4.62 4.70 1cd9B1 PHE 199 HB2 -0.05 0.05 0.10 -0.04 3.15 3.20 1cd9B1 PHE 199 HB3 -0.01 0.00 0.17 -0.04 3.06 3.18 1cd9B1 PHE 199 HD2 -0.04 0.05 0.03 -0.04 7.28 7.28 1cd9B1 PHE 199 HE2 -0.03 -0.00 0.03 -0.04 7.38 7.35 1cd9B1 PHE 199 HZ -0.02 -0.01 0.03 -0.04 7.32 7.28 1cd9B1 TRP 200 H 0.28 0.05 0.18 -0.55 7.97 7.93 1cd9B1 TRP 200 HA -0.11 0.11 0.61 -0.75 4.62 4.47 1cd9B1 TRP 200 HB2 -0.11 -0.08 0.11 -0.04 3.23 3.11 1cd9B1 TRP 200 HB3 -0.27 0.19 0.01 -0.04 3.23 3.12 1cd9B1 TRP 200 HD1 -0.04 -0.03 0.03 -0.04 7.22 7.14 1cd9B1 TRP 200 HE1 -0.04 -0.02 -0.03 -0.04 10.20 10.06 1cd9B1 TRP 200 HE3 -0.30 0.12 -0.33 -0.04 7.59 7.04 1cd9B1 TRP 200 HZ2 -0.06 -0.03 -0.08 -0.04 7.44 7.23 1cd9B1 TRP 200 HZ3 -0.26 0.07 -0.16 -0.04 7.13 6.74 1cd9B1 TRP 200 HH2 -0.15 -0.07 -0.18 -0.04 7.19 6.75 1cd9B1 SER 201 H 0.17 0.48 0.31 -0.55 8.46 8.86 1cd9B1 SER 201 HA -0.05 0.16 0.56 -0.75 4.49 4.40 1cd9B1 SER 201 HB2 -0.13 -0.01 -0.36 -0.04 3.95 3.41 1cd9B1 SER 201 HB3 -0.04 0.01 -0.00 -0.04 3.93 3.86 1cd9B1 PRO 202 HA -0.12 0.04 0.43 -0.51 4.44 4.28 1cd9B1 PRO 202 HB2 -0.07 0.10 -0.03 -0.04 2.28 2.24 1cd9B1 PRO 202 HB3 -0.05 -0.01 0.12 -0.04 2.02 2.03 1cd9B1 PRO 202 HG2 -0.12 0.01 0.11 -0.04 2.03 1.98 1cd9B1 PRO 202 HG3 -0.10 0.03 0.07 -0.04 2.03 2.00 1cd9B1 PRO 202 HD2 -0.17 0.02 0.19 -0.04 3.68 3.67 1cd9B1 PRO 202 HD3 -0.15 0.32 0.24 -0.04 3.65 4.02 1cd9B1 TRP 203 H 0.09 0.05 0.13 -0.55 7.97 7.69 1cd9B1 TRP 203 HA -0.17 0.09 0.47 -0.75 4.62 4.26 1cd9B1 TRP 203 HB2 -0.16 -0.05 0.08 -0.04 3.23 3.06 1cd9B1 TRP 203 HB3 -0.21 0.06 -0.04 -0.04 3.23 3.00 1cd9B1 TRP 203 HD1 -0.20 -0.02 0.01 -0.04 7.22 6.96 1cd9B1 TRP 203 HE1 -0.34 -0.01 -0.06 -0.04 10.20 9.74 1cd9B1 TRP 203 HE3 -0.33 -0.05 -0.44 -0.04 7.59 6.73 1cd9B1 TRP 203 HZ2 -0.51 -0.01 -0.11 -0.04 7.44 6.76 1cd9B1 TRP 203 HZ3 -0.42 0.09 -0.28 -0.04 7.13 6.48 1cd9B1 TRP 203 HH2 -0.53 -0.03 -0.28 -0.04 7.19 6.31 1cd9B1 SER 204 H 0.09 0.50 0.36 -0.55 8.46 8.86 1cd9B1 SER 204 HA 0.01 0.06 0.47 -0.75 4.49 4.27 1cd9B1 SER 204 HB2 0.03 0.07 0.20 -0.04 3.95 4.21 1cd9B1 SER 204 HB3 0.01 0.10 0.27 -0.04 3.93 4.26 1cd9B1 PRO 205 HA 0.03 -0.02 0.52 -0.51 4.44 4.45 1cd9B1 PRO 205 HB2 0.03 0.08 0.01 -0.04 2.28 2.35 1cd9B1 PRO 205 HB3 0.02 -0.02 0.14 -0.04 2.02 2.12 1cd9B1 PRO 205 HG2 0.03 0.04 0.14 -0.04 2.03 2.21 1cd9B1 PRO 205 HG3 0.02 0.01 0.11 -0.04 2.03 2.12 1cd9B1 PRO 205 HD2 0.01 0.10 0.27 -0.04 3.68 4.02 1cd9B1 PRO 205 HD3 0.01 0.12 0.17 -0.04 3.65 3.91 1cd9B1 GLY 206 H 0.03 0.02 0.15 -0.55 8.43 8.09 1cd9B1 GLY 206 HA2 0.04 0.18 0.38 -0.51 4.01 4.10 1cd9B1 GLY 206 HA3 0.06 -0.07 0.30 -0.51 4.01 3.79 1cd9B1 LEU 207 H 0.06 0.67 0.44 -0.55 8.37 9.00 1cd9B1 LEU 207 HA 0.06 0.11 0.78 -0.75 4.35 4.55 1cd9B1 LEU 207 HB2 0.07 0.12 0.18 -0.04 1.64 1.96 1cd9B1 LEU 207 HB3 0.08 -0.08 -0.11 -0.04 1.64 1.49 1cd9B1 LEU 207 HG 0.07 0.16 -0.03 -0.04 1.64 1.80 1cd9B1 LEU 207 HD13 0.09 -0.05 -0.23 -0.04 0.93 0.70 1cd9B1 LEU 207 HD23 0.07 -0.01 0.05 -0.04 0.89 0.95 1cd9B1 GLN 208 H 0.06 0.22 0.10 -0.55 8.47 8.30 1cd9B1 GLN 208 HA 0.07 0.34 0.97 -0.75 4.36 4.99 1cd9B1 GLN 208 HB2 0.04 -0.03 0.18 -0.04 2.15 2.30 1cd9B1 GLN 208 HB3 0.04 0.00 0.02 -0.04 2.02 2.04 1cd9B1 GLN 208 HG2 0.04 0.03 -0.13 -0.04 2.40 2.30 1cd9B1 GLN 208 HG3 0.04 0.00 -0.34 -0.04 2.39 2.05 1cd9B1 GLN 208 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.87 1cd9B1 GLN 208 HE22 0.03 0.04 -0.10 -0.04 7.69 7.62 1cd9B1 LEU 209 H 0.10 0.56 0.20 -0.55 8.37 8.69 1cd9B1 LEU 209 HA 0.07 0.15 0.99 -0.75 4.35 4.80 1cd9B1 LEU 209 HB2 0.07 -0.00 -0.06 -0.04 1.64 1.61 1cd9B1 LEU 209 HB3 0.06 0.07 -0.03 -0.04 1.64 1.70 1cd9B1 LEU 209 HG 0.08 -0.08 -0.37 -0.04 1.64 1.23 1cd9B1 LEU 209 HD13 0.08 -0.00 -0.10 -0.04 0.93 0.87 1cd9B1 LEU 209 HD23 0.07 0.04 -0.01 -0.04 0.89 0.95 1cd9B1 ARG 210 H 0.06 0.13 0.20 -0.55 8.46 8.30 1cd9B1 ARG 210 HA 0.08 0.30 0.97 -0.75 4.34 4.94 1cd9B1 ARG 210 HB2 0.05 -0.13 0.23 -0.04 1.90 2.01 1cd9B1 ARG 210 HB3 0.05 0.14 0.13 -0.04 1.80 2.09 1cd9B1 ARG 210 HG2 0.05 0.26 0.09 -0.04 1.67 2.04 1cd9B1 ARG 210 HG3 0.05 -0.11 -0.02 -0.04 1.67 1.55 1cd9B1 ARG 210 HD2 0.04 -0.07 0.04 -0.04 3.22 3.19 1cd9B1 ARG 210 HD3 0.04 0.02 0.04 -0.04 3.22 3.28 1cd9B1 PRO 211 HA -0.05 0.20 0.46 -0.51 4.44 4.55 1cd9B1 PRO 211 HB2 -0.02 0.12 0.02 -0.04 2.28 2.37 1cd9B1 PRO 211 HB3 -0.18 -0.08 -0.09 -0.04 2.02 1.63 1cd9B1 PRO 211 HG2 0.11 0.13 -0.05 -0.04 2.03 2.18 1cd9B1 PRO 211 HG3 -0.13 -0.05 -0.13 -0.04 2.03 1.68 1cd9B1 PRO 211 HD2 0.11 0.19 0.08 -0.04 3.68 4.01 1cd9B1 PRO 211 HD3 0.17 0.13 0.12 -0.04 3.65 4.02 1cd9B1 THR 212 H -0.02 -0.09 0.32 -0.55 8.28 7.93 1cd9B1 THR 212 HA 0.07 0.12 0.62 -0.75 4.39 4.45 1cd9B1 THR 212 HB 0.05 -0.29 0.32 -0.04 4.32 4.36 1cd9B1 THR 212 HG23 0.08 0.05 0.04 -0.04 1.22 1.35 1cd9B1 MET 213 H 0.05 0.12 0.12 -0.55 8.47 8.21 1cd9B1 MET 213 HA 0.04 0.04 0.19 -0.75 4.52 4.04 1cd9B1 MET 213 HB2 0.06 -0.08 -0.20 -0.04 2.15 1.88 1cd9B1 MET 213 HB3 0.06 0.15 0.30 -0.04 2.03 2.50 1cd9B1 MET 213 HG2 0.04 -0.01 0.05 -0.04 2.63 2.66 1cd9B1 MET 213 HG3 0.04 -0.01 -0.00 -0.04 2.56 2.55 1cd9B1 MET 213 HE3 0.04 0.01 0.01 -0.04 2.10 2.11