============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 2 1.000 -6.801 7.417 -39.998 -99.200 -91.000 TYR 3 0.840 0.397 9.485 -44.875 -99.200 -91.000 HIS 4 0.900 -7.937 10.491 -50.865 -99.200 -91.000 HIS 9 0.900 -5.787 -5.956 -56.129 -99.200 -91.000 HIS 14 0.900 -10.602 -17.935 -65.641 -99.200 -91.000 TYR 17 0.840 -16.319 -17.282 -63.468 -99.200 -91.000 PHE 18 1.000 -14.997 -10.610 -69.049 -99.200 -91.000 PHE 31 1.000 -15.148 0.106 -54.152 -99.200 -91.000 TYR 42 0.840 1.704 1.099 -50.900 -99.200 -91.000 PHE 44 1.000 -4.029 -1.944 -39.958 -99.200 -91.000 PHE 65 1.000 -5.791 -15.327 -65.448 -99.200 -91.000 TYR 68 0.840 -10.737 -6.642 -67.434 -99.200 -91.000 TYR 72 0.840 -6.874 0.782 -54.944 -99.200 -91.000 PHE 77 1.000 -3.368 4.601 -38.337 -99.200 -91.000 PHE 80 1.000 4.753 6.863 -41.530 -99.200 -91.000 PHE 98 1.000 -2.141 -5.765 -23.380 -99.200 -91.000 PHE 107 1.000 1.961 -4.198 -23.836 -99.200 -91.000 HIS 111 0.900 11.636 -0.434 -19.048 -99.200 -91.000 PHE 119 1.000 -1.875 -3.382 -12.101 -99.200 -91.000 TYR 128 0.840 -0.476 0.803 -15.227 -99.200 -91.000 PHE 158 1.000 2.650 -6.321 -33.399 -99.200 -91.000 TYR 167 0.840 3.747 19.585 -22.732 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c35B1 MET 1 HA -0.02 -0.09 0.19 -0.75 4.52 3.85 2c35B1 MET 1 HB2 0.08 -0.06 0.04 -0.04 2.15 2.17 2c35B1 MET 1 HB3 0.23 0.11 0.01 -0.04 2.03 2.33 2c35B1 MET 1 HG2 -0.19 -0.04 -0.05 -0.04 2.63 2.31 2c35B1 MET 1 HG3 -0.70 0.08 -0.33 -0.04 2.56 1.57 2c35B1 MET 1 HE3 0.01 -0.01 0.04 -0.04 2.10 2.10 2c35B1 PHE 2 H 0.15 0.07 0.14 -0.55 8.34 8.14 2c35B1 PHE 2 HA 0.18 0.35 1.12 -0.75 4.62 5.52 2c35B1 PHE 2 HB2 0.04 -0.07 0.13 -0.04 3.15 3.21 2c35B1 PHE 2 HB3 0.08 0.01 0.02 -0.04 3.06 3.12 2c35B1 PHE 2 HD2 0.17 0.01 -0.05 -0.04 7.28 7.37 2c35B1 PHE 2 HE2 0.03 -0.01 -0.05 -0.04 7.38 7.30 2c35B1 PHE 2 HZ -0.22 -0.04 -0.03 -0.04 7.32 6.99 2c35B1 TYR 3 H 0.38 0.71 0.44 -0.55 8.29 9.28 2c35B1 TYR 3 HA 0.15 0.18 0.98 -0.75 4.56 5.11 2c35B1 TYR 3 HB2 0.10 0.01 -0.02 -0.04 3.06 3.11 2c35B1 TYR 3 HB3 0.10 -0.03 -0.05 -0.04 2.98 2.95 2c35B1 TYR 3 HD2 0.05 0.03 -0.14 -0.04 7.15 7.05 2c35B1 TYR 3 HE2 0.15 0.06 -0.07 -0.04 6.85 6.95 2c35B1 HIS 4 H 0.30 0.27 0.16 -0.55 8.41 8.59 2c35B1 HIS 4 HA 0.09 0.33 0.96 -0.75 4.63 5.26 2c35B1 HIS 4 HB2 0.07 -0.01 0.02 -0.04 3.26 3.30 2c35B1 HIS 4 HB3 0.06 -0.02 0.21 -0.04 3.20 3.40 2c35B1 HIS 4 HD2 0.04 0.36 -0.05 -0.04 6.97 7.27 2c35B1 HIS 4 HE1 0.02 -0.01 -0.07 -0.04 7.75 7.65 2c35B1 ILE 5 H 0.08 0.53 0.29 -0.55 8.25 8.60 2c35B1 ILE 5 HA -0.07 0.21 0.97 -0.75 4.18 4.54 2c35B1 ILE 5 HB -0.12 -0.02 0.13 -0.04 1.89 1.85 2c35B1 ILE 5 HG12 -0.01 0.01 -0.12 -0.04 1.49 1.33 2c35B1 ILE 5 HG13 -0.21 -0.04 -0.39 -0.04 1.21 0.53 2c35B1 ILE 5 HG23 0.05 -0.00 -0.24 -0.04 0.93 0.69 2c35B1 ILE 5 HD13 -0.18 0.02 -0.13 -0.04 0.88 0.54 2c35B1 SER 6 H -0.15 0.18 0.20 -0.55 8.46 8.14 2c35B1 SER 6 HA -0.26 0.33 1.07 -0.75 4.49 4.88 2c35B1 SER 6 HB2 -0.12 -0.03 0.15 -0.04 3.95 3.91 2c35B1 SER 6 HB3 -0.14 0.02 0.02 -0.04 3.93 3.78 2c35B1 LEU 7 H -0.63 0.71 0.41 -0.55 8.37 8.31 2c35B1 LEU 7 HA -0.39 0.16 0.90 -0.75 4.35 4.27 2c35B1 LEU 7 HB2 -1.35 -0.01 -0.06 -0.04 1.64 0.19 2c35B1 LEU 7 HB3 -0.40 0.05 0.09 -0.04 1.64 1.34 2c35B1 LEU 7 HG -0.48 -0.06 -0.44 -0.04 1.64 0.63 2c35B1 LEU 7 HD13 -0.20 0.01 -0.16 -0.04 0.93 0.53 2c35B1 LEU 7 HD23 -0.99 0.05 -0.08 -0.04 0.89 -0.17 2c35B1 GLU 8 H -0.10 0.20 0.23 -0.55 8.60 8.38 2c35B1 GLU 8 HA 0.09 0.38 1.11 -0.75 4.29 5.12 2c35B1 GLU 8 HB2 0.05 -0.02 -0.00 -0.04 2.09 2.08 2c35B1 GLU 8 HB3 0.06 -0.02 0.08 -0.04 1.99 2.06 2c35B1 GLU 8 HG2 -0.05 -0.07 -0.19 -0.04 2.34 1.98 2c35B1 GLU 8 HG3 0.01 0.00 -0.06 -0.04 2.34 2.25 2c35B1 HIS 9 H 0.19 0.38 0.30 -0.55 8.41 8.74 2c35B1 HIS 9 HA 0.10 0.03 0.43 -0.75 4.63 4.44 2c35B1 HIS 9 HB2 0.23 0.14 -0.13 -0.04 3.26 3.47 2c35B1 HIS 9 HB3 0.07 -0.03 -0.10 -0.04 3.20 3.10 2c35B1 HIS 9 HD2 -0.01 -0.07 -0.26 -0.04 6.97 6.58 2c35B1 HIS 9 HE1 0.02 -0.01 0.00 -0.04 7.75 7.72 2c35B1 GLU 10 H -0.53 0.19 0.13 -0.55 8.60 7.84 2c35B1 GLU 10 HA -0.03 0.21 0.90 -0.75 4.29 4.62 2c35B1 GLU 10 HB2 -0.12 0.01 -0.01 -0.04 2.09 1.93 2c35B1 GLU 10 HB3 -0.02 0.01 -0.13 -0.04 1.99 1.80 2c35B1 GLU 10 HG2 -0.01 -0.01 -0.20 -0.04 2.34 2.08 2c35B1 GLU 10 HG3 -0.07 -0.03 -0.05 -0.04 2.34 2.15 2c35B1 ILE 11 H 0.07 0.50 0.16 -0.55 8.25 8.42 2c35B1 ILE 11 HA 0.03 0.17 0.86 -0.75 4.18 4.48 2c35B1 ILE 11 HB 0.13 0.00 0.15 -0.04 1.89 2.13 2c35B1 ILE 11 HG12 0.12 -0.02 -0.29 -0.04 1.49 1.27 2c35B1 ILE 11 HG13 0.08 0.04 -0.05 -0.04 1.21 1.24 2c35B1 ILE 11 HG23 0.08 -0.00 -0.16 -0.04 0.93 0.81 2c35B1 ILE 11 HD13 0.17 0.01 -0.18 -0.04 0.88 0.84 2c35B1 LEU 12 H 0.02 0.23 0.12 -0.55 8.37 8.19 2c35B1 LEU 12 HA 0.19 0.26 0.89 -0.75 4.35 4.93 2c35B1 LEU 12 HB2 -0.18 0.02 0.08 -0.04 1.64 1.52 2c35B1 LEU 12 HB3 -0.53 -0.03 -0.09 -0.04 1.64 0.94 2c35B1 LEU 12 HG 0.17 0.00 -0.16 -0.04 1.64 1.61 2c35B1 LEU 12 HD13 0.02 0.05 -0.50 -0.04 0.93 0.46 2c35B1 LEU 12 HD23 -0.24 0.01 -0.07 -0.04 0.89 0.55 2c35B1 LEU 13 H 0.35 0.60 0.22 -0.55 8.37 8.99 2c35B1 LEU 13 HA 0.31 0.10 0.71 -0.75 4.35 4.72 2c35B1 LEU 13 HB2 0.38 -0.01 -0.22 -0.04 1.64 1.75 2c35B1 LEU 13 HB3 0.66 -0.01 -0.18 -0.04 1.64 2.06 2c35B1 LEU 13 HG 0.36 0.01 -0.06 -0.04 1.64 1.90 2c35B1 LEU 13 HD13 0.13 0.04 -0.07 -0.04 0.93 1.00 2c35B1 LEU 13 HD23 0.15 -0.02 -0.16 -0.04 0.89 0.83 2c35B1 HIS 14 H 0.63 0.16 0.11 -0.55 8.41 8.77 2c35B1 HIS 14 HA 0.22 0.18 0.75 -0.75 4.63 5.02 2c35B1 HIS 14 HB2 0.37 -0.04 0.08 -0.04 3.26 3.64 2c35B1 HIS 14 HB3 0.05 0.02 0.06 -0.04 3.20 3.29 2c35B1 HIS 14 HD2 0.13 0.08 -0.08 -0.04 6.97 7.05 2c35B1 HIS 14 HE1 0.11 0.04 -0.07 -0.04 7.75 7.79 2c35B1 PRO 15 HA -2.09 0.07 0.36 -0.51 4.44 2.27 2c35B1 PRO 15 HB2 -0.26 -0.02 0.10 -0.04 2.28 2.06 2c35B1 PRO 15 HB3 -0.43 0.05 0.07 -0.04 2.02 1.66 2c35B1 PRO 15 HG2 -0.11 0.07 0.11 -0.04 2.03 2.06 2c35B1 PRO 15 HG3 -0.17 0.04 0.10 -0.04 2.03 1.96 2c35B1 PRO 15 HD2 0.00 0.13 0.29 -0.04 3.68 4.06 2c35B1 PRO 15 HD3 0.01 0.19 0.37 -0.04 3.65 4.18 2c35B1 ARG 16 H -0.29 0.11 -0.22 -0.55 8.46 7.50 2c35B1 ARG 16 HA -0.32 0.05 0.31 -0.75 4.34 3.62 2c35B1 TYR 17 H -0.15 0.55 -0.54 -0.55 8.29 7.60 2c35B1 TYR 17 HA 0.06 0.19 1.03 -0.75 4.56 5.08 2c35B1 TYR 17 HB2 0.14 0.01 0.09 -0.04 3.06 3.26 2c35B1 TYR 17 HB3 0.08 0.01 0.14 -0.04 2.98 3.16 2c35B1 TYR 17 HD2 0.08 -0.01 -0.02 -0.04 7.15 7.16 2c35B1 TYR 17 HE2 -0.08 -0.01 -0.04 -0.04 6.85 6.68 2c35B1 PHE 18 H 0.09 0.54 -0.06 -0.55 8.34 8.36 2c35B1 PHE 18 HA 0.06 0.03 0.45 -0.75 4.62 4.41 2c35B1 PHE 18 HB2 0.03 0.07 0.07 -0.04 3.15 3.29 2c35B1 PHE 18 HB3 0.03 -0.07 0.05 -0.04 3.06 3.02 2c35B1 PHE 18 HD2 0.10 -0.01 -0.15 -0.04 7.28 7.18 2c35B1 PHE 18 HE2 0.18 0.04 -0.21 -0.04 7.38 7.35 2c35B1 PHE 18 HZ 0.17 -0.00 -0.06 -0.04 7.32 7.38 2c35B1 GLY 19 H 0.15 0.05 -0.37 -0.55 8.43 7.71 2c35B1 GLY 19 HA2 0.08 0.05 0.25 -0.51 4.01 3.88 2c35B1 GLY 19 HA3 0.08 0.07 0.26 -0.51 4.01 3.92 2c35B1 PRO 20 HA 0.04 0.06 0.38 -0.51 4.44 4.40 2c35B1 PRO 20 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 2c35B1 PRO 20 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 2c35B1 PRO 20 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 2c35B1 PRO 20 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 2c35B1 PRO 20 HD2 0.04 0.11 0.19 -0.04 3.68 3.98 2c35B1 PRO 20 HD3 0.03 0.13 0.15 -0.04 3.65 3.91 2c35B1 ASN 21 H 0.02 0.14 -0.34 -0.55 8.53 7.80 2c35B1 ASN 21 HA 0.00 0.17 0.88 -0.75 4.76 5.06 2c35B1 ASN 21 HB2 -0.00 0.11 -0.04 -0.04 2.88 2.90 2c35B1 ASN 21 HB3 -0.01 -0.00 0.07 -0.04 2.79 2.81 2c35B1 ASN 21 HD21 -0.03 -0.02 -0.05 -0.04 7.03 6.88 2c35B1 ASN 21 HD22 -0.02 0.09 0.03 -0.04 7.74 7.80 2c35B1 LEU 22 H -0.03 0.20 0.07 -0.55 8.37 8.07 2c35B1 LEU 22 HA -0.10 0.36 0.47 -0.75 4.35 4.33 2c35B1 LEU 22 HB2 -0.20 0.09 0.15 -0.04 1.64 1.63 2c35B1 LEU 22 HB3 -0.17 -0.10 0.17 -0.04 1.64 1.50 2c35B1 LEU 22 HG -0.51 -0.06 -0.32 -0.04 1.64 0.71 2c35B1 LEU 22 HD13 -0.93 0.03 0.03 -0.04 0.93 0.01 2c35B1 LEU 22 HD23 -0.52 0.01 -0.02 -0.04 0.89 0.31 2c35B1 LEU 23 H -0.11 0.14 -0.01 -0.55 8.37 7.84 2c35B1 LEU 23 HA -0.14 0.07 0.35 -0.75 4.35 3.87 2c35B1 LEU 23 HB2 -0.05 -0.04 0.03 -0.04 1.64 1.55 2c35B1 LEU 23 HB3 -0.05 0.06 -0.04 -0.04 1.64 1.57 2c35B1 LEU 23 HG -0.03 0.05 0.03 -0.04 1.64 1.65 2c35B1 LEU 23 HD13 -0.07 0.01 0.03 -0.04 0.93 0.86 2c35B1 LEU 23 HD23 -0.06 -0.02 0.07 -0.04 0.89 0.84 2c35B1 ASN 24 H -0.06 0.13 -0.47 -0.55 8.53 7.59 2c35B1 ASN 24 HA -0.06 0.05 0.45 -0.75 4.76 4.45 2c35B1 THR 25 H -0.05 0.46 0.04 -0.55 8.28 8.18 2c35B1 THR 25 HA -0.01 -0.02 0.36 -0.75 4.39 3.96 2c35B1 THR 25 HB -0.05 0.07 0.22 -0.04 4.32 4.53 2c35B1 THR 25 HG23 0.06 0.03 -0.11 -0.04 1.22 1.15 2c35B1 VAL 26 H -0.14 0.67 -0.02 -0.55 8.24 8.20 2c35B1 VAL 26 HA -0.07 0.00 0.31 -0.75 4.13 3.62 2c35B1 VAL 26 HB -0.15 0.08 0.07 -0.04 2.12 2.08 2c35B1 VAL 26 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.74 2c35B1 VAL 26 HG23 -0.54 0.02 -0.06 -0.04 0.95 0.33 2c35B1 LYS 27 H -0.05 0.50 -0.33 -0.55 8.42 8.00 2c35B1 LYS 27 HA 0.10 -0.04 0.36 -0.75 4.32 3.98 2c35B1 GLN 28 H -0.04 0.73 0.01 -0.55 8.47 8.63 2c35B1 GLN 28 HA -0.11 -0.00 0.51 -0.75 4.36 4.00 2c35B1 LYS 29 H 0.02 0.74 -0.11 -0.55 8.42 8.51 2c35B1 LYS 29 HA 0.03 0.02 0.45 -0.75 4.32 4.07 2c35B1 LYS 29 HB2 0.03 0.17 0.10 -0.04 1.87 2.13 2c35B1 LYS 29 HB3 0.05 -0.01 -0.01 -0.04 1.79 1.78 2c35B1 LYS 29 HG2 0.05 -0.01 -0.01 -0.04 1.46 1.45 2c35B1 LYS 29 HG3 0.04 -0.03 0.05 -0.04 1.46 1.47 2c35B1 LEU 30 H 0.07 0.57 -0.13 -0.55 8.37 8.33 2c35B1 LEU 30 HA -0.01 0.01 0.33 -0.75 4.35 3.92 2c35B1 LEU 30 HB2 0.02 0.03 0.02 -0.04 1.64 1.67 2c35B1 LEU 30 HB3 0.10 0.12 0.12 -0.04 1.64 1.95 2c35B1 LEU 30 HG -0.48 -0.03 -0.43 -0.04 1.64 0.67 2c35B1 LEU 30 HD13 -0.33 -0.01 -0.11 -0.04 0.93 0.44 2c35B1 LEU 30 HD23 -0.39 -0.01 -0.16 -0.04 0.89 0.28 2c35B1 PHE 31 H 0.42 0.51 -0.09 -0.55 8.34 8.61 2c35B1 PHE 31 HA -0.11 -0.07 0.38 -0.75 4.62 4.06 2c35B1 PHE 31 HB2 -0.04 0.12 0.16 -0.04 3.15 3.35 2c35B1 PHE 31 HB3 -0.04 -0.01 0.03 -0.04 3.06 3.00 2c35B1 PHE 31 HD2 -0.05 0.15 0.11 -0.04 7.28 7.46 2c35B1 PHE 31 HE2 -0.02 -0.00 -0.01 -0.04 7.38 7.31 2c35B1 PHE 31 HZ 0.00 0.00 -0.11 -0.04 7.32 7.18 2c35B1 THR 32 H 0.09 0.34 -0.44 -0.55 8.28 7.72 2c35B1 THR 32 HA 0.04 0.06 0.40 -0.75 4.39 4.14 2c35B1 THR 32 HB 0.03 0.09 0.11 -0.04 4.32 4.51 2c35B1 THR 32 HG23 0.01 -0.03 -0.01 -0.04 1.22 1.15 2c35B1 GLU 33 H -0.04 0.37 -0.13 -0.55 8.60 8.26 2c35B1 GLU 33 HA -0.02 0.12 0.71 -0.75 4.29 4.34 2c35B1 GLU 33 HB2 -0.07 0.05 0.14 -0.04 2.09 2.17 2c35B1 GLU 33 HB3 -0.07 -0.08 0.01 -0.04 1.99 1.81 2c35B1 GLU 33 HG2 0.05 -0.05 0.03 -0.04 2.34 2.33 2c35B1 GLU 33 HG3 0.03 0.01 -0.04 -0.04 2.34 2.30 2c35B1 VAL 34 H -0.20 0.43 -0.03 -0.55 8.24 7.89 2c35B1 VAL 34 HA -0.14 0.14 0.80 -0.75 4.13 4.18 2c35B1 VAL 34 HB -0.11 -0.07 -0.05 -0.04 2.12 1.86 2c35B1 VAL 34 HG13 -0.62 0.03 -0.08 -0.04 0.97 0.26 2c35B1 VAL 34 HG23 -0.40 0.03 -0.16 -0.04 0.95 0.39 2c35B1 GLU 35 H -0.11 0.34 0.05 -0.55 8.60 8.34 2c35B1 GLU 35 HA -0.01 -0.02 0.31 -0.75 4.29 3.82 2c35B1 GLU 35 HB2 0.01 0.23 0.20 -0.04 2.09 2.48 2c35B1 GLU 35 HB3 0.02 0.03 0.01 -0.04 1.99 2.01 2c35B1 GLU 35 HG2 -0.10 -0.18 0.02 -0.04 2.34 2.03 2c35B1 GLU 35 HG3 -0.20 0.01 0.18 -0.04 2.34 2.29 2c35B1 GLY 36 H 0.07 0.55 0.30 -0.55 8.43 8.80 2c35B1 GLY 36 HA2 0.10 -0.03 0.42 -0.51 4.01 3.98 2c35B1 GLY 36 HA3 0.06 0.09 0.69 -0.51 4.01 4.34 2c35B1 THR 37 H 0.04 0.44 -0.25 -0.55 8.28 7.96 2c35B1 THR 37 HA 0.04 0.06 0.53 -0.75 4.39 4.26 2c35B1 THR 37 HB 0.01 -0.12 0.15 -0.04 4.32 4.32 2c35B1 THR 37 HG23 -0.01 0.02 -0.04 -0.04 1.22 1.15 2c35B1 CYS 38 H -0.03 0.24 0.26 -0.55 8.50 8.43 2c35B1 CYS 38 HA -0.13 0.34 0.77 -0.75 4.58 4.80 2c35B1 CYS 38 HB2 -0.45 0.03 -0.13 -0.04 2.97 2.38 2c35B1 CYS 38 HB3 -0.27 0.11 0.10 -0.04 2.97 2.87 2c35B1 THR 39 H -0.15 0.39 0.27 -0.55 8.28 8.24 2c35B1 THR 39 HA -0.08 0.17 0.85 -0.75 4.39 4.58 2c35B1 THR 39 HB -0.07 -0.21 0.14 -0.04 4.32 4.14 2c35B1 THR 39 HG23 0.03 0.04 -0.09 -0.04 1.22 1.15 2c35B1 GLY 40 H -0.10 0.14 0.15 -0.55 8.43 8.07 2c35B1 GLY 40 HA2 -0.15 0.18 0.49 -0.51 4.01 4.03 2c35B1 GLY 40 HA3 -0.12 0.03 0.29 -0.51 4.01 3.70 2c35B1 LYS 41 H -0.17 -0.04 -0.03 -0.55 8.42 7.61 2c35B1 LYS 41 HA -0.24 0.14 0.37 -0.75 4.32 3.83 2c35B1 LYS 41 HB2 -0.27 -0.03 0.09 -0.04 1.87 1.61 2c35B1 LYS 41 HB3 -0.52 -0.05 0.07 -0.04 1.79 1.25 2c35B1 LYS 41 HG2 -1.19 0.06 -0.20 -0.04 1.46 0.08 2c35B1 LYS 41 HG3 -0.38 0.02 0.01 -0.04 1.46 1.07 2c35B1 TYR 42 H -0.13 -0.08 -0.16 -0.55 8.29 7.37 2c35B1 TYR 42 HA -0.10 0.28 0.89 -0.75 4.56 4.87 2c35B1 TYR 42 HB2 -0.04 0.02 -0.10 -0.04 3.06 2.89 2c35B1 TYR 42 HB3 -0.05 0.01 -0.08 -0.04 2.98 2.83 2c35B1 TYR 42 HD2 -0.05 0.05 -0.08 -0.04 7.15 7.03 2c35B1 TYR 42 HE2 -0.04 0.00 -0.04 -0.04 6.85 6.73 2c35B1 GLY 43 H -0.07 -0.04 -0.17 -0.55 8.43 7.61 2c35B1 GLY 43 HA2 -0.21 0.17 0.42 -0.51 4.01 3.89 2c35B1 GLY 43 HA3 -0.07 0.27 0.63 -0.51 4.01 4.33 2c35B1 PHE 44 H 0.27 0.56 0.36 -0.55 8.34 8.98 2c35B1 PHE 44 HA 0.08 0.21 0.76 -0.75 4.62 4.92 2c35B1 PHE 44 HB2 0.19 -0.07 0.29 -0.04 3.15 3.53 2c35B1 PHE 44 HB3 0.11 0.06 -0.02 -0.04 3.06 3.16 2c35B1 PHE 44 HD2 0.15 0.16 0.08 -0.04 7.28 7.62 2c35B1 PHE 44 HE2 0.09 0.02 0.04 -0.04 7.38 7.49 2c35B1 PHE 44 HZ 0.09 0.16 0.14 -0.04 7.32 7.67 2c35B1 VAL 45 H 0.15 0.82 0.31 -0.55 8.24 8.97 2c35B1 VAL 45 HA 0.14 0.04 0.61 -0.75 4.13 4.17 2c35B1 VAL 45 HB 0.08 0.10 0.23 -0.04 2.12 2.49 2c35B1 VAL 45 HG13 0.09 -0.06 -0.27 -0.04 0.97 0.68 2c35B1 VAL 45 HG23 0.08 0.01 -0.11 -0.04 0.95 0.88 2c35B1 ILE 46 H 0.19 0.68 0.43 -0.55 8.25 8.99 2c35B1 ILE 46 HA 0.13 0.06 0.51 -0.75 4.18 4.13 2c35B1 ILE 46 HB 0.15 -0.01 0.12 -0.04 1.89 2.10 2c35B1 ILE 46 HG12 0.31 0.11 -0.07 -0.04 1.49 1.80 2c35B1 ILE 46 HG13 0.42 -0.05 -0.10 -0.04 1.21 1.43 2c35B1 ILE 46 HG23 0.07 -0.02 -0.08 -0.04 0.93 0.86 2c35B1 ILE 46 HD13 0.21 -0.02 -0.12 -0.04 0.88 0.91 2c35B1 ALA 47 H 0.09 0.28 0.19 -0.55 8.40 8.40 2c35B1 ALA 47 HA 0.00 0.09 0.39 -0.75 4.34 4.07 2c35B1 ALA 47 HB3 0.03 0.06 -0.04 -0.04 1.41 1.43 2c35B1 VAL 48 H -0.18 0.20 0.12 -0.55 8.24 7.82 2c35B1 VAL 48 HA -0.01 0.09 0.73 -0.75 4.13 4.18 2c35B1 VAL 48 HB -1.25 0.01 0.12 -0.04 2.12 0.95 2c35B1 VAL 48 HG13 -0.41 0.01 -0.31 -0.04 0.97 0.23 2c35B1 VAL 48 HG23 -0.55 0.00 -0.12 -0.04 0.95 0.24 2c35B1 THR 49 H 0.11 0.52 0.41 -0.55 8.28 8.76 2c35B1 THR 49 HA 0.08 0.09 0.53 -0.75 4.39 4.34 2c35B1 THR 49 HB 0.32 0.01 -0.10 -0.04 4.32 4.50 2c35B1 THR 49 HG23 0.23 -0.01 -0.20 -0.04 1.22 1.20 2c35B1 THR 50 H 0.11 0.33 0.27 -0.55 8.28 8.44 2c35B1 THR 50 HA 0.13 0.22 0.72 -0.75 4.39 4.70 2c35B1 THR 50 HB 0.07 -0.10 -0.09 -0.04 4.32 4.15 2c35B1 THR 50 HG23 0.07 0.04 -0.11 -0.04 1.22 1.18 2c35B1 ILE 51 H 0.11 0.25 0.08 -0.55 8.25 8.15 2c35B1 ILE 51 HA 0.13 0.14 0.90 -0.75 4.18 4.60 2c35B1 ILE 51 HB 0.10 0.00 0.14 -0.04 1.89 2.09 2c35B1 ILE 51 HG12 0.10 0.03 -0.13 -0.04 1.49 1.45 2c35B1 ILE 51 HG13 0.24 -0.03 -0.12 -0.04 1.21 1.27 2c35B1 ILE 51 HG23 0.08 0.00 -0.21 -0.04 0.93 0.76 2c35B1 ILE 51 HD13 0.21 0.02 -0.03 -0.04 0.88 1.04 2c35B1 ASP 52 H 0.08 0.33 0.23 -0.55 8.40 8.49 2c35B1 ASP 52 HA 0.04 0.05 0.45 -0.75 4.63 4.41 2c35B1 ASP 52 HB2 0.03 0.01 0.07 -0.04 2.71 2.77 2c35B1 ASP 52 HB3 0.01 -0.01 -0.03 -0.04 2.70 2.63 2c35B1 ASN 53 H 0.06 0.35 0.19 -0.55 8.53 8.58 2c35B1 ASN 53 HA 0.04 0.16 0.75 -0.75 4.76 4.96 2c35B1 ASN 53 HB2 0.03 0.10 -0.29 -0.04 2.88 2.68 2c35B1 ASN 53 HB3 0.03 -0.07 -0.04 -0.04 2.79 2.67 2c35B1 ASN 53 HD21 0.03 0.02 -0.09 -0.04 7.03 6.94 2c35B1 ASN 53 HD22 0.02 0.06 0.03 -0.04 7.74 7.81 2c35B1 ILE 54 H 0.04 0.22 0.09 -0.55 8.25 8.04 2c35B1 ILE 54 HA 0.07 0.24 0.97 -0.75 4.18 4.70 2c35B1 ILE 54 HB 0.03 -0.05 0.18 -0.04 1.89 2.00 2c35B1 ILE 54 HG12 0.03 -0.05 -0.14 -0.04 1.49 1.29 2c35B1 ILE 54 HG13 -0.02 -0.03 -0.02 -0.04 1.21 1.11 2c35B1 ILE 54 HG23 0.04 0.05 -0.08 -0.04 0.93 0.90 2c35B1 ILE 54 HD13 0.04 0.03 -0.12 -0.04 0.88 0.79 2c35B1 GLY 55 H 0.07 0.55 0.12 -0.55 8.43 8.62 2c35B1 GLY 55 HA2 0.04 -0.02 0.35 -0.51 4.01 3.87 2c35B1 GLY 55 HA3 0.05 0.03 0.30 -0.51 4.01 3.87 2c35B1 ALA 56 H 0.02 0.05 0.15 -0.55 8.40 8.08 2c35B1 ALA 56 HA 0.05 0.02 0.49 -0.75 4.34 4.15 2c35B1 ALA 56 HB3 0.00 0.00 0.11 -0.04 1.41 1.48 2c35B1 GLY 57 H 0.00 0.04 0.16 -0.55 8.43 8.09 2c35B1 GLY 57 HA2 -0.48 0.11 0.30 -0.51 4.01 3.43 2c35B1 GLY 57 HA3 -0.51 -0.04 0.23 -0.51 4.01 3.18 2c35B1 VAL 58 H -0.23 0.58 0.29 -0.55 8.24 8.33 2c35B1 VAL 58 HA -0.09 0.16 0.89 -0.75 4.13 4.34 2c35B1 VAL 58 HB -0.07 -0.05 0.24 -0.04 2.12 2.19 2c35B1 VAL 58 HG13 -0.06 -0.02 -0.15 -0.04 0.97 0.70 2c35B1 VAL 58 HG23 -0.04 0.03 0.03 -0.04 0.95 0.93 2c35B1 ILE 59 H -0.08 0.27 0.10 -0.55 8.25 8.00 2c35B1 ILE 59 HA -0.13 0.19 0.90 -0.75 4.18 4.39 2c35B1 ILE 59 HB -0.06 -0.00 0.15 -0.04 1.89 1.94 2c35B1 ILE 59 HG12 -0.03 -0.01 -0.09 -0.04 1.49 1.32 2c35B1 ILE 59 HG13 -0.07 0.05 -0.21 -0.04 1.21 0.94 2c35B1 ILE 59 HG23 -0.07 0.01 -0.19 -0.04 0.93 0.63 2c35B1 ILE 59 HD13 -0.07 -0.05 -0.32 -0.04 0.88 0.40 2c35B1 GLN 60 H -0.15 0.23 -0.00 -0.55 8.47 8.00 2c35B1 GLN 60 HA -0.07 0.21 0.90 -0.75 4.36 4.65 2c35B1 PRO 61 HA -0.07 0.02 0.39 -0.51 4.44 4.27 2c35B1 PRO 61 HB2 -0.04 0.01 0.07 -0.04 2.28 2.29 2c35B1 PRO 61 HB3 -0.04 0.02 0.08 -0.04 2.02 2.04 2c35B1 PRO 61 HG2 -0.03 0.03 0.08 -0.04 2.03 2.07 2c35B1 PRO 61 HG3 -0.04 0.04 0.06 -0.04 2.03 2.05 2c35B1 PRO 61 HD2 -0.04 0.07 0.20 -0.04 3.68 3.87 2c35B1 PRO 61 HD3 -0.05 0.27 0.14 -0.04 3.65 3.97 2c35B1 GLY 62 H -0.07 0.16 0.09 -0.55 8.43 8.07 2c35B1 GLY 62 HA2 -0.04 -0.04 0.37 -0.51 4.01 3.80 2c35B1 GLY 62 HA3 -0.05 0.19 0.86 -0.51 4.01 4.50 2c35B1 ARG 63 H -0.18 0.61 -0.00 -0.55 8.46 8.33 2c35B1 ARG 63 HA -0.24 0.07 0.71 -0.75 4.34 4.12 2c35B1 ARG 63 HB2 -0.55 0.07 0.14 -0.04 1.90 1.51 2c35B1 ARG 63 HB3 -1.66 -0.11 0.11 -0.04 1.80 0.10 2c35B1 ARG 63 HG2 -0.43 -0.02 0.01 -0.04 1.67 1.20 2c35B1 ARG 63 HG3 -0.19 -0.01 -0.00 -0.04 1.67 1.42 2c35B1 ARG 63 HD2 -0.13 -0.09 -0.08 -0.04 3.22 2.88 2c35B1 ARG 63 HD3 -0.19 0.06 0.06 -0.04 3.22 3.12 2c35B1 GLY 64 H -0.22 0.10 0.19 -0.55 8.43 7.96 2c35B1 GLY 64 HA2 -0.11 0.20 0.80 -0.51 4.01 4.39 2c35B1 GLY 64 HA3 0.01 -0.00 0.32 -0.51 4.01 3.83 2c35B1 PHE 65 H -0.92 0.03 0.00 -0.55 8.34 6.90 2c35B1 PHE 65 HA -0.26 0.15 0.76 -0.75 4.62 4.52 2c35B1 PHE 65 HB2 -0.16 -0.03 -0.40 -0.04 3.15 2.51 2c35B1 PHE 65 HB3 -1.41 -0.03 -0.18 -0.04 3.06 1.39 2c35B1 PHE 65 HD2 -0.13 0.02 -0.31 -0.04 7.28 6.82 2c35B1 PHE 65 HE2 -0.01 0.03 -0.08 -0.04 7.38 7.28 2c35B1 PHE 65 HZ -0.01 0.04 -0.05 -0.04 7.32 7.26 2c35B1 VAL 66 H 0.26 0.75 0.26 -0.55 8.24 8.96 2c35B1 VAL 66 HA -0.11 0.30 0.98 -0.75 4.13 4.55 2c35B1 VAL 66 HB -0.04 0.01 -0.09 -0.04 2.12 1.96 2c35B1 VAL 66 HG13 0.40 -0.02 0.06 -0.04 0.97 1.38 2c35B1 VAL 66 HG23 -0.65 -0.00 -0.27 -0.04 0.95 -0.00 2c35B1 LEU 67 H -0.09 0.50 0.28 -0.55 8.37 8.51 2c35B1 LEU 67 HA 0.13 0.21 0.83 -0.75 4.35 4.78 2c35B1 LEU 67 HB2 0.15 -0.01 0.01 -0.04 1.64 1.75 2c35B1 LEU 67 HB3 -0.01 -0.02 0.21 -0.04 1.64 1.78 2c35B1 LEU 67 HG 0.06 0.00 -0.21 -0.04 1.64 1.45 2c35B1 LEU 67 HD13 0.06 -0.00 -0.08 -0.04 0.93 0.87 2c35B1 LEU 67 HD23 0.01 -0.00 -0.41 -0.04 0.89 0.45 2c35B1 TYR 68 H 0.22 0.86 0.30 -0.55 8.29 9.12 2c35B1 TYR 68 HA 0.01 0.21 0.81 -0.75 4.56 4.84 2c35B1 TYR 68 HB2 0.01 -0.02 0.19 -0.04 3.06 3.20 2c35B1 TYR 68 HB3 -0.00 0.07 -0.04 -0.04 2.98 2.97 2c35B1 TYR 68 HD2 -0.00 0.18 -0.06 -0.04 7.15 7.22 2c35B1 TYR 68 HE2 -0.10 -0.00 -0.04 -0.04 6.85 6.66 2c35B1 PRO 69 HA 0.06 0.06 0.54 -0.51 4.44 4.58 2c35B1 PRO 69 HB2 0.04 0.01 -0.02 -0.04 2.28 2.27 2c35B1 PRO 69 HB3 0.03 0.02 0.05 -0.04 2.02 2.07 2c35B1 PRO 69 HG2 0.06 -0.17 0.12 -0.04 2.03 1.99 2c35B1 PRO 69 HG3 0.02 0.07 0.03 -0.04 2.03 2.11 2c35B1 PRO 69 HD2 0.05 0.18 0.01 -0.04 3.68 3.88 2c35B1 PRO 69 HD3 0.01 0.20 0.09 -0.04 3.65 3.91 2c35B1 VAL 70 H 0.10 0.40 0.36 -0.55 8.24 8.56 2c35B1 VAL 70 HA 0.10 0.27 1.18 -0.75 4.13 4.91 2c35B1 VAL 70 HB 0.15 0.04 0.10 -0.04 2.12 2.37 2c35B1 VAL 70 HG13 0.11 -0.01 -0.21 -0.04 0.97 0.82 2c35B1 VAL 70 HG23 0.09 0.05 -0.22 -0.04 0.95 0.83 2c35B1 LYS 71 H 0.09 0.56 0.35 -0.55 8.42 8.86 2c35B1 LYS 71 HA 0.06 0.32 1.05 -0.75 4.32 5.00 2c35B1 LYS 71 HB2 0.04 -0.09 0.20 -0.04 1.87 1.98 2c35B1 LYS 71 HB3 -0.00 0.02 0.04 -0.04 1.79 1.81 2c35B1 LYS 71 HG2 0.00 0.07 -0.03 -0.04 1.46 1.46 2c35B1 LYS 71 HG3 0.03 -0.05 -0.13 -0.04 1.46 1.28 2c35B1 TYR 72 H -0.15 0.69 0.38 -0.55 8.29 8.65 2c35B1 TYR 72 HA -0.02 -0.06 1.01 -0.75 4.56 4.74 2c35B1 TYR 72 HB2 -0.06 0.17 0.11 -0.04 3.06 3.24 2c35B1 TYR 72 HB3 -0.02 -0.04 -0.20 -0.04 2.98 2.68 2c35B1 TYR 72 HD2 -0.05 0.06 -0.35 -0.04 7.15 6.76 2c35B1 TYR 72 HE2 -0.04 0.04 -0.42 -0.04 6.85 6.39 2c35B1 LYS 73 H 0.09 0.68 0.42 -0.55 8.42 9.05 2c35B1 LYS 73 HA -0.16 0.35 0.99 -0.75 4.32 4.74 2c35B1 LYS 73 HB2 0.06 -0.19 0.19 -0.04 1.87 1.89 2c35B1 LYS 73 HB3 -0.25 0.07 0.04 -0.04 1.79 1.61 2c35B1 LYS 73 HG2 -0.04 -0.09 -0.08 -0.04 1.46 1.21 2c35B1 LYS 73 HG3 -0.05 0.01 -0.05 -0.04 1.46 1.33 2c35B1 LYS 73 HD2 -0.30 0.04 -0.11 -0.04 1.69 1.27 2c35B1 LYS 73 HD3 -0.17 0.03 -0.17 -0.04 1.68 1.33 2c35B1 LYS 73 HE2 -0.06 -0.04 -0.11 -0.04 2.99 2.74 2c35B1 LYS 73 HE3 -0.07 0.01 -0.08 -0.04 2.99 2.82 2c35B1 ALA 74 H -0.03 0.69 0.42 -0.55 8.40 8.94 2c35B1 ALA 74 HA 0.15 0.03 1.07 -0.75 4.34 4.84 2c35B1 ALA 74 HB3 0.13 0.01 -0.13 -0.04 1.41 1.38 2c35B1 ILE 75 H 0.12 0.56 0.36 -0.55 8.25 8.74 2c35B1 ILE 75 HA 0.20 0.35 1.09 -0.75 4.18 5.06 2c35B1 ILE 75 HB 0.08 -0.08 0.23 -0.04 1.89 2.08 2c35B1 ILE 75 HG12 -0.12 0.05 -0.01 -0.04 1.49 1.37 2c35B1 ILE 75 HG13 -0.04 -0.09 -0.10 -0.04 1.21 0.94 2c35B1 ILE 75 HG23 0.15 0.01 -0.07 -0.04 0.93 0.98 2c35B1 ILE 75 HD13 -0.10 0.00 -0.05 -0.04 0.88 0.69 2c35B1 VAL 76 H 0.26 0.63 0.39 -0.55 8.24 8.97 2c35B1 VAL 76 HA 0.24 0.29 1.27 -0.75 4.13 5.17 2c35B1 VAL 76 HB 0.14 0.20 -0.13 -0.04 2.12 2.29 2c35B1 VAL 76 HG13 0.08 -0.05 -0.33 -0.04 0.97 0.62 2c35B1 VAL 76 HG23 0.16 -0.02 -0.10 -0.04 0.95 0.95 2c35B1 PHE 77 H 0.32 0.51 0.33 -0.55 8.34 8.95 2c35B1 PHE 77 HA -0.17 0.31 1.08 -0.75 4.62 5.08 2c35B1 PHE 77 HB2 -0.22 -0.05 0.02 -0.04 3.15 2.85 2c35B1 PHE 77 HB3 0.05 -0.09 0.25 -0.04 3.06 3.23 2c35B1 PHE 77 HD2 -1.10 -0.08 -0.13 -0.04 7.28 5.93 2c35B1 PHE 77 HE2 -0.28 -0.07 -0.11 -0.04 7.38 6.87 2c35B1 PHE 77 HZ -0.14 -0.07 -0.11 -0.04 7.32 6.96 2c35B1 ARG 78 H -0.49 0.66 0.16 -0.55 8.46 8.23 2c35B1 ARG 78 HA -0.36 0.08 0.88 -0.75 4.34 4.18 2c35B1 ARG 78 HB2 -0.19 0.18 -0.22 -0.04 1.90 1.63 2c35B1 ARG 78 HB3 -0.28 -0.04 0.06 -0.04 1.80 1.50 2c35B1 ARG 78 HG2 -0.34 -0.07 -0.11 -0.04 1.67 1.10 2c35B1 ARG 78 HG3 -1.26 0.06 -0.30 -0.04 1.67 0.14 2c35B1 ARG 78 HD2 -0.28 -0.04 -0.19 -0.04 3.22 2.67 2c35B1 ARG 78 HD3 -0.20 -0.03 -0.45 -0.04 3.22 2.51 2c35B1 PRO 79 HA -0.44 0.19 0.50 -0.51 4.44 4.18 2c35B1 PRO 79 HB2 -0.08 -0.04 -0.08 -0.04 2.28 2.04 2c35B1 PRO 79 HB3 -0.10 0.04 -0.01 -0.04 2.02 1.91 2c35B1 PRO 79 HG2 -0.17 -0.03 -0.09 -0.04 2.03 1.70 2c35B1 PRO 79 HG3 0.03 0.00 -0.08 -0.04 2.03 1.94 2c35B1 PRO 79 HD2 -0.26 0.07 0.18 -0.04 3.68 3.63 2c35B1 PRO 79 HD3 -0.18 0.15 0.03 -0.04 3.65 3.61 2c35B1 PHE 80 H 0.01 0.21 0.16 -0.55 8.34 8.16 2c35B1 PHE 80 HA -0.05 0.15 0.78 -0.75 4.62 4.75 2c35B1 PHE 80 HB2 -0.02 -0.05 -0.06 -0.04 3.15 2.99 2c35B1 PHE 80 HB3 -0.03 0.02 0.03 -0.04 3.06 3.04 2c35B1 PHE 80 HD2 -0.03 -0.07 -0.03 -0.04 7.28 7.12 2c35B1 PHE 80 HE2 0.09 -0.03 -0.05 -0.04 7.38 7.35 2c35B1 PHE 80 HZ -0.21 -0.05 -0.07 -0.04 7.32 6.95 2c35B1 LYS 81 H 0.13 0.13 0.08 -0.55 8.42 8.20 2c35B1 LYS 81 HA 0.04 0.12 0.31 -0.75 4.32 4.03 2c35B1 LYS 81 HB2 0.03 -0.07 0.03 -0.04 1.87 1.82 2c35B1 LYS 81 HB3 0.04 -0.02 0.11 -0.04 1.79 1.88 2c35B1 LYS 81 HG2 0.02 -0.01 -0.11 -0.04 1.46 1.32 2c35B1 LYS 81 HG3 0.02 0.09 -0.09 -0.04 1.46 1.43 2c35B1 GLY 82 H 0.04 0.70 0.32 -0.55 8.43 8.95 2c35B1 GLY 82 HA2 0.03 -0.03 0.33 -0.51 4.01 3.82 2c35B1 GLY 82 HA3 0.03 0.12 0.65 -0.51 4.01 4.29 2c35B1 GLU 83 H 0.08 0.40 -0.16 -0.55 8.60 8.37 2c35B1 GLU 83 HA 0.05 0.08 0.63 -0.75 4.29 4.29 2c35B1 GLU 83 HB2 0.14 0.01 0.04 -0.04 2.09 2.24 2c35B1 GLU 83 HB3 0.11 0.17 0.18 -0.04 1.99 2.41 2c35B1 GLU 83 HG2 0.07 -0.11 -0.40 -0.04 2.34 1.86 2c35B1 GLU 83 HG3 0.07 0.09 -0.13 -0.04 2.34 2.33 2c35B1 VAL 84 H 0.04 0.17 0.23 -0.55 8.24 8.13 2c35B1 VAL 84 HA 0.04 0.26 1.03 -0.75 4.13 4.71 2c35B1 VAL 84 HB 0.03 -0.04 0.15 -0.04 2.12 2.22 2c35B1 VAL 84 HG13 0.04 0.01 -0.15 -0.04 0.97 0.83 2c35B1 VAL 84 HG23 0.03 0.01 -0.05 -0.04 0.95 0.89 2c35B1 VAL 85 H 0.05 0.63 0.35 -0.55 8.24 8.71 2c35B1 VAL 85 HA 0.07 0.15 0.87 -0.75 4.13 4.47 2c35B1 VAL 85 HB 0.07 -0.05 -0.19 -0.04 2.12 1.92 2c35B1 VAL 85 HG13 0.12 0.05 0.03 -0.04 0.97 1.13 2c35B1 VAL 85 HG23 0.10 0.04 -0.33 -0.04 0.95 0.71 2c35B1 ASP 86 H 0.06 0.15 0.17 -0.55 8.40 8.23 2c35B1 ASP 86 HA 0.03 0.19 0.83 -0.75 4.63 4.93 2c35B1 ASP 86 HB2 0.04 -0.04 0.14 -0.04 2.71 2.80 2c35B1 ASP 86 HB3 0.03 0.05 -0.01 -0.04 2.70 2.73 2c35B1 ALA 87 H 0.02 0.87 0.41 -0.55 8.40 9.15 2c35B1 ALA 87 HA 0.01 0.23 0.93 -0.75 4.34 4.76 2c35B1 ALA 87 HB3 0.01 -0.04 -0.18 -0.04 1.41 1.17 2c35B1 VAL 88 H 0.01 0.53 0.29 -0.55 8.24 8.51 2c35B1 VAL 88 HA 0.01 0.26 0.99 -0.75 4.13 4.64 2c35B1 VAL 88 HB 0.00 0.03 0.18 -0.04 2.12 2.30 2c35B1 VAL 88 HG13 0.01 0.03 -0.14 -0.04 0.97 0.83 2c35B1 VAL 88 HG23 0.00 -0.00 -0.07 -0.04 0.95 0.84 2c35B1 VAL 89 H 0.02 0.69 0.22 -0.55 8.24 8.63 2c35B1 VAL 89 HA 0.05 0.04 0.60 -0.75 4.13 4.07 2c35B1 VAL 89 HB 0.04 -0.09 0.15 -0.04 2.12 2.19 2c35B1 VAL 89 HG13 0.07 -0.02 -0.30 -0.04 0.97 0.68 2c35B1 VAL 89 HG23 0.02 0.06 -0.10 -0.04 0.95 0.89 2c35B1 THR 90 H 0.10 0.77 0.55 -0.55 8.28 9.15 2c35B1 THR 90 HA 0.04 0.16 0.93 -0.75 4.39 4.76 2c35B1 THR 90 HB 0.04 -0.02 0.04 -0.04 4.32 4.34 2c35B1 THR 90 HG23 0.05 0.01 -0.18 -0.04 1.22 1.06 2c35B1 GLN 91 H 0.16 0.40 0.28 -0.55 8.47 8.76 2c35B1 GLN 91 HA 0.09 0.11 0.62 -0.75 4.36 4.43 2c35B1 GLN 91 HB2 0.01 0.14 -0.27 -0.04 2.15 1.99 2c35B1 GLN 91 HB3 0.07 -0.10 -0.03 -0.04 2.02 1.91 2c35B1 GLN 91 HG2 0.09 0.02 -0.36 -0.04 2.40 2.10 2c35B1 GLN 91 HG3 0.03 0.05 0.08 -0.04 2.39 2.51 2c35B1 GLN 91 HE21 -0.12 -0.03 -0.03 -0.04 6.97 6.75 2c35B1 GLN 91 HE22 -0.05 0.06 0.01 -0.04 7.69 7.66 2c35B1 VAL 92 H 0.14 0.24 0.13 -0.55 8.24 8.21 2c35B1 VAL 92 HA 0.26 0.16 0.88 -0.75 4.13 4.67 2c35B1 VAL 92 HB 0.21 0.07 -0.06 -0.04 2.12 2.30 2c35B1 VAL 92 HG13 0.47 -0.02 -0.34 -0.04 0.97 1.05 2c35B1 VAL 92 HG23 0.18 0.01 -0.13 -0.04 0.95 0.97 2c35B1 ASN 93 H 0.26 0.57 0.30 -0.55 8.53 9.11 2c35B1 ASN 93 HA 0.08 0.20 0.82 -0.75 4.76 5.11 2c35B1 ASN 93 HB2 0.23 0.10 -0.27 -0.04 2.88 2.89 2c35B1 ASN 93 HB3 0.39 0.00 -0.03 -0.04 2.79 3.10 2c35B1 ASN 93 HD21 0.05 0.02 0.03 -0.04 7.03 7.09 2c35B1 ASN 93 HD22 0.06 0.12 0.03 -0.04 7.74 7.91 2c35B1 LYS 94 H -0.20 0.20 0.15 -0.55 8.42 8.02 2c35B1 LYS 94 HA -1.41 0.15 0.48 -0.75 4.32 2.79 2c35B1 LYS 94 HB2 -0.21 0.04 0.15 -0.04 1.87 1.81 2c35B1 LYS 94 HB3 -0.31 0.03 0.11 -0.04 1.79 1.58 2c35B1 LYS 94 HG2 -0.04 -0.04 0.09 -0.04 1.46 1.42 2c35B1 LYS 94 HG3 -0.04 0.02 -0.15 -0.04 1.46 1.24 2c35B1 LYS 94 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 2c35B1 LYS 94 HD3 0.09 0.02 0.03 -0.04 1.68 1.78 2c35B1 LYS 94 HE2 0.05 0.02 0.01 -0.04 2.99 3.02 2c35B1 LYS 94 HE3 0.04 -0.00 0.01 -0.04 2.99 3.00 2c35B1 VAL 95 H 0.03 -0.03 -0.46 -0.55 8.24 7.23 2c35B1 VAL 95 HA 0.06 0.18 0.72 -0.75 4.13 4.33 2c35B1 VAL 95 HB 0.25 -0.01 -0.04 -0.04 2.12 2.29 2c35B1 VAL 95 HG13 0.27 -0.00 -0.08 -0.04 0.97 1.11 2c35B1 VAL 95 HG23 0.07 0.00 -0.06 -0.04 0.95 0.92 2c35B1 GLY 96 H 0.09 0.27 -0.14 -0.55 8.43 8.10 2c35B1 GLY 96 HA2 -0.20 0.05 0.22 -0.51 4.01 3.57 2c35B1 GLY 96 HA3 -0.41 0.13 0.65 -0.51 4.01 3.87 2c35B1 LEU 97 H -0.70 0.75 0.24 -0.55 8.37 8.11 2c35B1 LEU 97 HA -0.02 0.25 1.06 -0.75 4.35 4.89 2c35B1 LEU 97 HB2 -0.36 0.03 0.03 -0.04 1.64 1.29 2c35B1 LEU 97 HB3 -0.20 -0.05 -0.07 -0.04 1.64 1.27 2c35B1 LEU 97 HG -0.06 -0.01 -0.15 -0.04 1.64 1.38 2c35B1 LEU 97 HD13 -0.10 0.03 -0.11 -0.04 0.93 0.72 2c35B1 LEU 97 HD23 -0.25 -0.00 -0.15 -0.04 0.89 0.45 2c35B1 PHE 98 H 0.34 0.63 0.28 -0.55 8.34 9.03 2c35B1 PHE 98 HA 0.19 0.14 0.92 -0.75 4.62 5.13 2c35B1 PHE 98 HB2 0.09 -0.04 0.20 -0.04 3.15 3.35 2c35B1 PHE 98 HB3 0.10 0.07 0.03 -0.04 3.06 3.22 2c35B1 PHE 98 HD2 0.13 0.08 -0.11 -0.04 7.28 7.33 2c35B1 PHE 98 HE2 -0.04 -0.04 -0.16 -0.04 7.38 7.11 2c35B1 PHE 98 HZ -0.17 -0.01 -0.14 -0.04 7.32 6.96 2c35B1 THR 99 H 0.10 0.63 0.34 -0.55 8.28 8.80 2c35B1 THR 99 HA 0.07 0.10 1.13 -0.75 4.39 4.94 2c35B1 THR 99 HB 0.02 -0.00 -0.14 -0.04 4.32 4.15 2c35B1 THR 99 HG23 -0.02 -0.00 -0.36 -0.04 1.22 0.79 2c35B1 GLU 100 H 0.03 0.45 0.29 -0.55 8.60 8.82 2c35B1 GLU 100 HA 0.02 0.15 0.86 -0.75 4.29 4.57 2c35B1 GLU 100 HB2 0.02 -0.06 -0.17 -0.04 2.09 1.84 2c35B1 GLU 100 HB3 -0.01 -0.01 -0.05 -0.04 1.99 1.88 2c35B1 GLU 100 HG2 -0.03 0.13 -0.29 -0.04 2.34 2.11 2c35B1 GLU 100 HG3 0.02 -0.04 -0.12 -0.04 2.34 2.16 2c35B1 ILE 101 H -0.04 0.87 0.13 -0.55 8.25 8.66 2c35B1 ILE 101 HA -0.06 0.11 0.88 -0.75 4.18 4.35 2c35B1 ILE 101 HB -0.04 0.03 0.11 -0.04 1.89 1.95 2c35B1 ILE 101 HG12 0.02 0.14 -0.18 -0.04 1.49 1.43 2c35B1 ILE 101 HG13 0.02 -0.16 -0.34 -0.04 1.21 0.69 2c35B1 ILE 101 HG23 -0.11 0.02 -0.09 -0.04 0.93 0.72 2c35B1 ILE 101 HD13 0.08 -0.01 -0.22 -0.04 0.88 0.69 2c35B1 GLY 102 H -0.10 0.15 0.03 -0.55 8.43 7.97 2c35B1 GLY 102 HA2 -0.11 0.01 0.32 -0.51 4.01 3.72 2c35B1 GLY 102 HA3 -0.29 0.09 0.44 -0.51 4.01 3.74 2c35B1 PRO 103 HA -0.22 0.13 0.65 -0.51 4.44 4.49 2c35B1 PRO 103 HB2 -0.66 0.04 0.10 -0.04 2.28 1.71 2c35B1 PRO 103 HB3 -0.25 0.00 0.08 -0.04 2.02 1.81 2c35B1 PRO 103 HG2 -1.04 0.06 0.06 -0.04 2.03 1.06 2c35B1 PRO 103 HG3 -0.34 0.01 0.06 -0.04 2.03 1.73 2c35B1 PRO 103 HD2 -0.72 0.16 0.29 -0.04 3.68 3.37 2c35B1 PRO 103 HD3 -0.23 0.05 0.17 -0.04 3.65 3.59 2c35B1 MET 104 H -0.39 0.55 -0.04 -0.55 8.47 8.05 2c35B1 MET 104 HA -0.05 0.20 0.99 -0.75 4.52 4.90 2c35B1 MET 104 HB2 0.07 -0.01 0.05 -0.04 2.15 2.22 2c35B1 MET 104 HB3 0.02 0.02 0.11 -0.04 2.03 2.15 2c35B1 MET 104 HG2 0.19 0.17 -0.20 -0.04 2.63 2.74 2c35B1 MET 104 HG3 0.34 0.27 0.04 -0.04 2.56 3.17 2c35B1 MET 104 HE3 0.19 -0.01 -0.18 -0.04 2.10 2.06 2c35B1 SER 105 H 0.14 0.19 0.27 -0.55 8.46 8.52 2c35B1 SER 105 HA 0.07 0.17 0.76 -0.75 4.49 4.74 2c35B1 SER 105 HB2 0.12 0.01 0.09 -0.04 3.95 4.13 2c35B1 SER 105 HB3 0.08 0.05 0.09 -0.04 3.93 4.10 2c35B1 CYS 106 H 0.12 0.56 0.17 -0.55 8.50 8.81 2c35B1 CYS 106 HA 0.17 0.35 0.83 -0.75 4.58 5.17 2c35B1 CYS 106 HB2 0.09 0.07 -0.29 -0.04 2.97 2.81 2c35B1 CYS 106 HB3 0.06 -0.06 -0.18 -0.04 2.97 2.75 2c35B1 PHE 107 H 0.21 0.61 0.38 -0.55 8.34 8.98 2c35B1 PHE 107 HA -0.20 0.28 1.12 -0.75 4.62 5.07 2c35B1 PHE 107 HB2 -0.14 0.01 -0.01 -0.04 3.15 2.96 2c35B1 PHE 107 HB3 -0.06 -0.01 0.14 -0.04 3.06 3.09 2c35B1 PHE 107 HD2 -0.81 -0.01 -0.17 -0.04 7.28 6.25 2c35B1 PHE 107 HE2 -0.90 -0.04 -0.26 -0.04 7.38 6.13 2c35B1 PHE 107 HZ -0.21 0.03 -0.41 -0.04 7.32 6.70 2c35B1 ILE 108 H -0.78 0.81 0.29 -0.55 8.25 8.02 2c35B1 ILE 108 HA -0.31 0.32 0.88 -0.75 4.18 4.32 2c35B1 ILE 108 HB -0.40 -0.06 0.15 -0.04 1.89 1.54 2c35B1 ILE 108 HG12 -0.14 -0.05 -0.41 -0.04 1.49 0.84 2c35B1 ILE 108 HG13 -0.18 -0.02 -0.33 -0.04 1.21 0.65 2c35B1 ILE 108 HG23 -0.25 0.03 -0.28 -0.04 0.93 0.38 2c35B1 ILE 108 HD13 -0.12 0.00 -0.24 -0.04 0.88 0.48 2c35B1 SER 109 H -0.29 0.27 0.15 -0.55 8.46 8.05 2c35B1 SER 109 HA -0.34 0.14 0.48 -0.75 4.49 4.02 2c35B1 SER 109 HB2 0.07 0.08 0.11 -0.04 3.95 4.17 2c35B1 SER 109 HB3 -0.00 -0.00 0.11 -0.04 3.93 3.99 2c35B1 ARG 110 H -0.05 0.64 0.36 -0.55 8.46 8.85 2c35B1 ARG 110 HA -0.15 0.07 0.35 -0.75 4.34 3.86 2c35B1 ARG 110 HB2 0.03 0.00 -0.39 -0.04 1.90 1.50 2c35B1 ARG 110 HB3 0.05 -0.04 0.05 -0.04 1.80 1.83 2c35B1 ARG 110 HG2 0.10 -0.01 -0.12 -0.04 1.67 1.59 2c35B1 ARG 110 HG3 0.25 0.01 -0.01 -0.04 1.67 1.88 2c35B1 ARG 110 HD2 0.06 0.13 -0.03 -0.04 3.22 3.33 2c35B1 ARG 110 HD3 0.06 -0.02 0.03 -0.04 3.22 3.25 2c35B1 HIS 111 H 0.11 0.05 -0.23 -0.55 8.41 7.78 2c35B1 HIS 111 HA -0.00 0.11 0.33 -0.75 4.63 4.31 2c35B1 HIS 111 HB2 0.01 -0.00 0.08 -0.04 3.26 3.31 2c35B1 HIS 111 HB3 -0.00 -0.04 -0.01 -0.04 3.20 3.11 2c35B1 HIS 111 HD2 0.01 0.00 0.03 -0.04 6.97 6.97 2c35B1 HIS 111 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 2c35B1 SER 112 H -0.04 0.56 -0.72 -0.55 8.46 7.72 2c35B1 SER 112 HA -0.06 0.15 0.75 -0.75 4.49 4.58 2c35B1 SER 112 HB2 -0.10 0.10 0.17 -0.04 3.95 4.08 2c35B1 SER 112 HB3 -0.04 -0.18 0.30 -0.04 3.93 3.96 2c35B1 ILE 113 H -0.10 0.59 -0.30 -0.55 8.25 7.90 2c35B1 ILE 113 HA -0.11 0.05 0.83 -0.75 4.18 4.20 2c35B1 ILE 113 HB -0.09 0.17 0.13 -0.04 1.89 2.06 2c35B1 ILE 113 HG12 -0.26 -0.06 -0.14 -0.04 1.49 0.99 2c35B1 ILE 113 HG13 -0.24 0.09 -0.25 -0.04 1.21 0.77 2c35B1 ILE 113 HG23 -0.08 0.06 -0.12 -0.04 0.93 0.75 2c35B1 ILE 113 HD13 -0.67 -0.03 -0.12 -0.04 0.88 0.02 2c35B1 PRO 114 HA -0.04 0.03 0.37 -0.51 4.44 4.29 2c35B1 PRO 114 HB2 -0.02 -0.09 0.01 -0.04 2.28 2.14 2c35B1 PRO 114 HB3 -0.03 -0.00 0.09 -0.04 2.02 2.04 2c35B1 PRO 114 HG2 -0.04 0.10 0.06 -0.04 2.03 2.11 2c35B1 PRO 114 HG3 -0.04 0.09 0.01 -0.04 2.03 2.05 2c35B1 PRO 114 HD2 -0.05 0.04 0.12 -0.04 3.68 3.76 2c35B1 PRO 114 HD3 -0.06 0.10 -0.04 -0.04 3.65 3.60 2c35B1 SER 115 H -0.02 0.11 0.16 -0.55 8.46 8.16 2c35B1 SER 115 HA 0.01 0.23 0.36 -0.75 4.49 4.34 2c35B1 SER 115 HB2 0.00 -0.00 0.04 -0.04 3.95 3.95 2c35B1 SER 115 HB3 -0.01 0.06 0.11 -0.04 3.93 4.04 2c35B1 GLU 116 H 0.00 0.06 -0.31 -0.55 8.60 7.80 2c35B1 GLU 116 HA 0.01 0.06 0.44 -0.75 4.29 4.05 2c35B1 GLU 116 HB2 0.01 0.06 -0.06 -0.04 2.09 2.05 2c35B1 GLU 116 HB3 0.00 -0.09 0.12 -0.04 1.99 1.99 2c35B1 GLU 116 HG2 -0.01 0.02 0.03 -0.04 2.34 2.33 2c35B1 GLU 116 HG3 -0.00 0.01 0.02 -0.04 2.34 2.32 2c35B1 MET 117 H 0.05 0.34 -0.56 -0.55 8.47 7.76 2c35B1 MET 117 HA 0.08 0.25 0.44 -0.75 4.52 4.54 2c35B1 MET 117 HB2 0.13 0.15 0.04 -0.04 2.15 2.43 2c35B1 MET 117 HB3 0.22 -0.05 -0.12 -0.04 2.03 2.05 2c35B1 MET 117 HG2 0.03 -0.13 -0.19 -0.04 2.63 2.29 2c35B1 MET 117 HG3 0.02 0.00 -0.10 -0.04 2.56 2.44 2c35B1 MET 117 HE3 0.06 0.02 -0.19 -0.04 2.10 1.95 2c35B1 GLU 118 H 0.04 0.33 0.16 -0.55 8.60 8.59 2c35B1 GLU 118 HA 0.07 0.05 0.47 -0.75 4.29 4.12 2c35B1 GLU 118 HB2 -0.00 -0.00 0.11 -0.04 2.09 2.16 2c35B1 GLU 118 HB3 0.01 -0.02 0.11 -0.04 1.99 2.06 2c35B1 GLU 118 HG2 -0.01 0.13 0.02 -0.04 2.34 2.44 2c35B1 GLU 118 HG3 -0.06 0.02 -0.31 -0.04 2.34 1.95 2c35B1 PHE 119 H 0.06 0.08 0.21 -0.55 8.34 8.14 2c35B1 PHE 119 HA -0.76 0.20 0.77 -0.75 4.62 4.08 2c35B1 PHE 119 HB2 -0.56 0.06 0.09 -0.04 3.15 2.70 2c35B1 PHE 119 HB3 -0.18 -0.05 0.16 -0.04 3.06 2.95 2c35B1 PHE 119 HD2 -0.45 0.06 -0.06 -0.04 7.28 6.79 2c35B1 PHE 119 HE2 -0.04 0.00 -0.19 -0.04 7.38 7.12 2c35B1 PHE 119 HZ -0.01 0.02 -0.11 -0.04 7.32 7.18 2c35B1 ASP 120 H -0.71 0.67 0.24 -0.55 8.40 8.06 2c35B1 ASP 120 HA -0.50 0.18 0.94 -0.75 4.63 4.49 2c35B1 ASP 120 HB2 -0.21 0.06 -0.19 -0.04 2.71 2.33 2c35B1 ASP 120 HB3 -0.23 0.04 0.09 -0.04 2.70 2.56 2c35B1 PRO 121 HA -0.29 0.11 0.52 -0.51 4.44 4.28 2c35B1 PRO 121 HB2 -0.04 0.07 0.01 -0.04 2.28 2.27 2c35B1 PRO 121 HB3 -0.01 -0.02 0.08 -0.04 2.02 2.03 2c35B1 PRO 121 HG2 -0.17 -0.03 0.12 -0.04 2.03 1.91 2c35B1 PRO 121 HG3 -0.10 0.06 0.06 -0.04 2.03 2.01 2c35B1 PRO 121 HD2 -0.41 0.15 0.22 -0.04 3.68 3.60 2c35B1 PRO 121 HD3 -0.93 0.16 -0.06 -0.04 3.65 2.78 2c35B1 ASN 122 H -0.21 0.06 -0.06 -0.55 8.53 7.77 2c35B1 ASN 122 HA -0.07 0.12 0.39 -0.75 4.76 4.45 2c35B1 ASN 122 HB2 -0.10 -0.02 -0.03 -0.04 2.88 2.69 2c35B1 ASN 122 HB3 -0.06 0.01 0.03 -0.04 2.79 2.74 2c35B1 ASN 122 HD21 -0.06 -0.00 0.02 -0.04 7.03 6.95 2c35B1 ASN 122 HD22 -0.09 0.01 0.03 -0.04 7.74 7.65 2c35B1 SER 123 H -0.16 -0.00 -0.66 -0.55 8.46 7.09 2c35B1 SER 123 HA -0.06 -0.05 0.24 -0.75 4.49 3.87 2c35B1 SER 123 HB2 -0.10 -0.11 -0.05 -0.04 3.95 3.66 2c35B1 SER 123 HB3 -0.10 0.12 -0.13 -0.04 3.93 3.78 2c35B1 ASN 124 H -0.03 0.01 0.04 -0.55 8.53 8.01 2c35B1 ASN 124 HA -0.01 0.02 0.33 -0.75 4.76 4.34 2c35B1 PRO 125 HA 0.02 0.15 0.73 -0.51 4.44 4.83 2c35B1 PRO 125 HB2 0.03 0.00 0.07 -0.04 2.28 2.34 2c35B1 PRO 125 HB3 0.03 -0.00 0.11 -0.04 2.02 2.12 2c35B1 PRO 125 HG2 0.01 0.02 0.04 -0.04 2.03 2.07 2c35B1 PRO 125 HG3 0.01 0.02 -0.00 -0.04 2.03 2.02 2c35B1 PRO 125 HD2 0.01 0.06 0.10 -0.04 3.68 3.80 2c35B1 PRO 125 HD3 0.00 0.02 0.12 -0.04 3.65 3.75 2c35B1 PRO 126 HA -0.05 0.19 0.39 -0.51 4.44 4.47 2c35B1 PRO 126 HB2 0.17 -0.09 0.04 -0.04 2.28 2.35 2c35B1 PRO 126 HB3 0.17 -0.07 0.07 -0.04 2.02 2.16 2c35B1 PRO 126 HG2 0.09 -0.07 0.16 -0.04 2.03 2.17 2c35B1 PRO 126 HG3 0.04 0.26 0.20 -0.04 2.03 2.48 2c35B1 PRO 126 HD2 0.05 -0.07 0.26 -0.04 3.68 3.88 2c35B1 PRO 126 HD3 0.03 0.32 0.35 -0.04 3.65 4.30 2c35B1 CYS 127 H -0.09 0.36 0.27 -0.55 8.50 8.50 2c35B1 CYS 127 HA 0.18 0.04 0.61 -0.75 4.58 4.66 2c35B1 CYS 127 HB2 0.08 0.20 0.10 -0.04 2.97 3.30 2c35B1 CYS 127 HB3 0.04 0.20 -0.36 -0.04 2.97 2.81 2c35B1 TYR 128 H 0.24 0.65 0.31 -0.55 8.29 8.94 2c35B1 TYR 128 HA 0.10 0.30 0.86 -0.75 4.56 5.07 2c35B1 TYR 128 HB2 0.06 -0.07 0.10 -0.04 3.06 3.11 2c35B1 TYR 128 HB3 0.05 0.01 -0.09 -0.04 2.98 2.91 2c35B1 TYR 128 HD2 0.10 0.13 -0.19 -0.04 7.15 7.15 2c35B1 TYR 128 HE2 0.03 0.02 -0.04 -0.04 6.85 6.81 2c35B1 LYS 129 H 0.04 0.65 0.16 -0.55 8.42 8.72 2c35B1 LYS 129 HA 0.06 0.29 0.97 -0.75 4.32 4.89 2c35B1 LYS 129 HB2 0.01 -0.01 0.06 -0.04 1.87 1.89 2c35B1 LYS 129 HB3 0.02 -0.01 -0.19 -0.04 1.79 1.57 2c35B1 LYS 129 HG2 -0.04 -0.00 -0.19 -0.04 1.46 1.19 2c35B1 LYS 129 HG3 -0.02 -0.04 -0.31 -0.04 1.46 1.06 2c35B1 LYS 129 HD2 -0.02 0.03 -0.12 -0.04 1.69 1.55 2c35B1 LYS 129 HD3 -0.02 0.01 -0.12 -0.04 1.68 1.50 2c35B1 LYS 129 HE2 -0.04 -0.00 -0.09 -0.04 2.99 2.81 2c35B1 LYS 129 HE3 -0.07 -0.03 -0.13 -0.04 2.99 2.72 2c35B1 THR 130 H 0.02 0.28 0.22 -0.55 8.28 8.25 2c35B1 THR 130 HA 0.02 0.69 0.89 -0.75 4.39 5.24 2c35B1 THR 130 HB 0.01 -0.07 0.14 -0.04 4.32 4.36 2c35B1 THR 130 HG23 0.01 0.04 -0.05 -0.04 1.22 1.17 2c35B1 MET 131 H 0.00 0.28 0.26 -0.55 8.47 8.47 2c35B1 MET 131 HA -0.01 0.11 0.34 -0.75 4.52 4.21 2c35B1 MET 131 HB2 -0.01 0.04 0.12 -0.04 2.15 2.26 2c35B1 MET 131 HB3 -0.00 0.04 0.19 -0.04 2.03 2.23 2c35B1 MET 131 HG2 -0.00 -0.09 0.05 -0.04 2.63 2.54 2c35B1 MET 131 HG3 -0.00 0.05 -0.43 -0.04 2.56 2.13 2c35B1 MET 131 HE3 -0.00 0.00 0.03 -0.04 2.10 2.09 2c35B1 ASP 132 H -0.00 -0.04 -0.61 -0.55 8.40 7.20 2c35B1 ASP 132 HA -0.00 0.16 0.44 -0.75 4.63 4.48 2c35B1 ASP 132 HB2 -0.00 0.01 0.07 -0.04 2.71 2.75 2c35B1 ASP 132 HB3 -0.00 -0.13 0.02 -0.04 2.70 2.55 2c35B1 GLU 133 H -0.00 1.01 -0.34 -0.55 8.60 8.72 2c35B1 GLU 133 HA -0.00 0.04 0.21 -0.75 4.29 3.79 2c35B1 ASP 134 H 0.00 -0.22 -1.29 -0.55 8.40 6.35 2c35B1 ASP 134 HA 0.00 0.10 0.32 -0.75 4.63 4.30 2c35B1 ASP 134 HB2 -0.00 0.02 0.01 -0.04 2.71 2.69 2c35B1 ASP 134 HB3 0.00 -0.14 0.05 -0.04 2.70 2.57 2c35B1 ILE 135 H 0.01 -0.03 -0.05 -0.55 8.25 7.63 2c35B1 ILE 135 HA 0.01 0.22 0.89 -0.75 4.18 4.55 2c35B1 ILE 135 HB 0.01 -0.10 0.08 -0.04 1.89 1.83 2c35B1 ILE 135 HG12 0.00 0.09 -0.01 -0.04 1.49 1.53 2c35B1 ILE 135 HG13 0.00 -0.05 -0.21 -0.04 1.21 0.91 2c35B1 ILE 135 HG23 0.02 0.01 -0.21 -0.04 0.93 0.70 2c35B1 ILE 135 HD13 -0.01 -0.00 -0.02 -0.04 0.88 0.81 2c35B1 VAL 136 H 0.02 0.24 0.10 -0.55 8.24 8.05 2c35B1 VAL 136 HA 0.04 0.29 1.13 -0.75 4.13 4.84 2c35B1 VAL 136 HB 0.02 -0.01 0.03 -0.04 2.12 2.12 2c35B1 VAL 136 HG13 0.03 -0.01 -0.28 -0.04 0.97 0.67 2c35B1 VAL 136 HG23 0.01 0.00 -0.33 -0.04 0.95 0.59 2c35B1 ILE 137 H 0.09 0.75 0.30 -0.55 8.25 8.84 2c35B1 ILE 137 HA 0.05 0.13 0.89 -0.75 4.18 4.49 2c35B1 ILE 137 HB 0.11 0.01 0.15 -0.04 1.89 2.12 2c35B1 ILE 137 HG12 0.02 0.01 -0.12 -0.04 1.49 1.36 2c35B1 ILE 137 HG13 0.04 -0.03 -0.20 -0.04 1.21 0.98 2c35B1 ILE 137 HG23 0.03 -0.01 -0.20 -0.04 0.93 0.71 2c35B1 ILE 137 HD13 -0.02 -0.02 -0.09 -0.04 0.88 0.72 2c35B1 GLN 138 H 0.05 0.24 0.15 -0.55 8.47 8.37 2c35B1 GLN 138 HA 0.11 0.16 0.69 -0.75 4.36 4.57 2c35B1 GLN 138 HB2 0.06 0.03 0.13 -0.04 2.15 2.33 2c35B1 GLN 138 HB3 0.06 0.03 -0.18 -0.04 2.02 1.89 2c35B1 GLN 138 HG2 0.04 -0.07 -0.15 -0.04 2.40 2.18 2c35B1 GLN 138 HG3 0.04 0.16 -0.33 -0.04 2.39 2.22 2c35B1 GLN 138 HE21 0.02 -0.03 -0.05 -0.04 6.97 6.87 2c35B1 GLN 138 HE22 0.02 -0.03 -0.10 -0.04 7.69 7.54 2c35B1 GLN 139 H 0.07 0.23 0.08 -0.55 8.47 8.31 2c35B1 GLN 139 HA 0.06 -0.04 0.18 -0.75 4.36 3.81 2c35B1 GLN 139 HB2 0.06 -0.05 0.06 -0.04 2.15 2.18 2c35B1 GLN 139 HB3 0.04 0.01 0.09 -0.04 2.02 2.12 2c35B1 GLN 139 HG2 0.03 -0.02 -0.13 -0.04 2.40 2.24 2c35B1 GLN 139 HG3 0.04 0.03 -0.05 -0.04 2.39 2.37 2c35B1 GLN 139 HE21 0.02 -0.08 0.10 -0.04 6.97 6.97 2c35B1 GLN 139 HE22 0.02 -0.06 0.08 -0.04 7.69 7.69 2c35B1 ASP 140 H 0.04 0.59 0.25 -0.55 8.40 8.72 2c35B1 ASP 140 HA 0.02 0.06 0.41 -0.75 4.63 4.37 2c35B1 ASP 140 HB2 0.02 -0.07 -0.25 -0.04 2.71 2.37 2c35B1 ASP 140 HB3 0.02 0.18 0.28 -0.04 2.70 3.13 2c35B1 ASP 141 H 0.03 0.32 -0.12 -0.55 8.40 8.09 2c35B1 ASP 141 HA 0.02 0.13 0.70 -0.75 4.63 4.72 2c35B1 ASP 141 HB2 0.03 0.10 0.16 -0.04 2.71 2.96 2c35B1 ASP 141 HB3 0.02 -0.01 0.01 -0.04 2.70 2.68 2c35B1 GLU 142 H 0.02 0.18 0.23 -0.55 8.60 8.48 2c35B1 GLU 142 HA 0.01 0.29 0.97 -0.75 4.29 4.81 2c35B1 GLU 142 HB2 0.01 0.01 0.24 -0.04 2.09 2.31 2c35B1 GLU 142 HB3 0.01 0.00 0.04 -0.04 1.99 2.01 2c35B1 GLU 142 HG2 0.01 0.02 -0.02 -0.04 2.34 2.31 2c35B1 GLU 142 HG3 0.01 0.02 -0.06 -0.04 2.34 2.27 2c35B1 ILE 143 H 0.01 0.51 0.27 -0.55 8.25 8.49 2c35B1 ILE 143 HA 0.01 0.33 1.03 -0.75 4.18 4.80 2c35B1 ILE 143 HB -0.01 -0.03 -0.14 -0.04 1.89 1.67 2c35B1 ILE 143 HG12 -0.00 0.00 -0.18 -0.04 1.49 1.27 2c35B1 ILE 143 HG13 -0.01 -0.01 -0.45 -0.04 1.21 0.69 2c35B1 ILE 143 HG23 0.00 -0.01 -0.40 -0.04 0.93 0.49 2c35B1 ILE 143 HD13 -0.05 -0.01 -0.24 -0.04 0.88 0.54 2c35B1 ARG 144 H 0.01 0.61 0.27 -0.55 8.46 8.79 2c35B1 ARG 144 HA 0.02 0.22 0.99 -0.75 4.34 4.82 2c35B1 ARG 144 HB2 0.03 0.02 0.12 -0.04 1.90 2.03 2c35B1 ARG 144 HB3 0.03 0.06 -0.02 -0.04 1.80 1.83 2c35B1 ARG 144 HG2 0.03 -0.03 -0.13 -0.04 1.67 1.50 2c35B1 ARG 144 HG3 0.03 0.00 -0.10 -0.04 1.67 1.56 2c35B1 ARG 144 HD2 0.04 0.05 -0.08 -0.04 3.22 3.20 2c35B1 ARG 144 HD3 0.03 -0.04 -0.17 -0.04 3.22 3.00 2c35B1 LEU 145 H 0.02 0.69 0.34 -0.55 8.37 8.88 2c35B1 LEU 145 HA -0.00 0.23 1.01 -0.75 4.35 4.83 2c35B1 LEU 145 HB2 -0.02 -0.04 -0.01 -0.04 1.64 1.53 2c35B1 LEU 145 HB3 -0.02 -0.04 -0.28 -0.04 1.64 1.26 2c35B1 LEU 145 HG 0.02 0.15 -0.09 -0.04 1.64 1.68 2c35B1 LEU 145 HD13 0.02 -0.02 -0.55 -0.04 0.93 0.34 2c35B1 LEU 145 HD23 -0.00 -0.02 -0.28 -0.04 0.89 0.55 2c35B1 LYS 146 H 0.00 0.44 0.31 -0.55 8.42 8.62 2c35B1 LYS 146 HA 0.03 0.26 0.80 -0.75 4.32 4.66 2c35B1 LYS 146 HB2 0.02 0.04 -0.04 -0.04 1.87 1.85 2c35B1 LYS 146 HB3 0.01 -0.07 0.13 -0.04 1.79 1.82 2c35B1 LYS 146 HG2 0.02 -0.08 -0.17 -0.04 1.46 1.18 2c35B1 LYS 146 HG3 0.02 0.09 -0.26 -0.04 1.46 1.28 2c35B1 LYS 146 HD2 0.02 -0.01 -0.06 -0.04 1.69 1.60 2c35B1 LYS 146 HD3 0.03 0.12 -0.16 -0.04 1.68 1.62 2c35B1 LYS 146 HE2 0.02 -0.01 -0.09 -0.04 2.99 2.88 2c35B1 LYS 146 HE3 0.02 -0.08 -0.06 -0.04 2.99 2.83 2c35B1 ILE 147 H 0.04 0.72 0.21 -0.55 8.25 8.67 2c35B1 ILE 147 HA 0.03 0.04 0.68 -0.75 4.18 4.17 2c35B1 ILE 147 HB 0.04 0.12 0.21 -0.04 1.89 2.22 2c35B1 ILE 147 HG12 0.05 -0.07 -0.17 -0.04 1.49 1.27 2c35B1 ILE 147 HG13 0.05 0.09 -0.06 -0.04 1.21 1.25 2c35B1 ILE 147 HG23 0.02 -0.03 -0.27 -0.04 0.93 0.61 2c35B1 ILE 147 HD13 0.06 -0.00 -0.11 -0.04 0.88 0.79 2c35B1 VAL 148 H 0.02 0.65 0.55 -0.55 8.24 8.90 2c35B1 VAL 148 HA 0.02 0.09 0.75 -0.75 4.13 4.24 2c35B1 VAL 148 HB 0.02 0.06 -0.02 -0.04 2.12 2.14 2c35B1 VAL 148 HG13 0.02 -0.01 -0.05 -0.04 0.97 0.88 2c35B1 VAL 148 HG23 0.01 0.02 -0.09 -0.04 0.95 0.85 2c35B1 GLY 149 H 0.02 0.36 0.25 -0.55 8.43 8.51 2c35B1 GLY 149 HA2 -0.01 0.09 0.53 -0.51 4.01 4.11 2c35B1 GLY 149 HA3 -0.00 0.05 0.34 -0.51 4.01 3.89 2c35B1 THR 150 H -0.06 0.24 0.21 -0.55 8.28 8.12 2c35B1 THR 150 HA -0.13 0.24 1.08 -0.75 4.39 4.83 2c35B1 THR 150 HB -0.13 0.08 0.02 -0.04 4.32 4.24 2c35B1 THR 150 HG23 -0.06 0.01 -0.35 -0.04 1.22 0.78 2c35B1 ARG 151 H -0.43 0.64 0.41 -0.55 8.46 8.53 2c35B1 ARG 151 HA -0.27 0.12 0.82 -0.75 4.34 4.26 2c35B1 ARG 151 HB2 -1.50 0.04 -0.09 -0.04 1.90 0.30 2c35B1 ARG 151 HB3 -1.04 -0.01 -0.14 -0.04 1.80 0.56 2c35B1 ARG 151 HG2 -0.20 0.11 -0.11 -0.04 1.67 1.43 2c35B1 ARG 151 HG3 -0.13 -0.02 -0.12 -0.04 1.67 1.36 2c35B1 ARG 151 HD2 -0.03 -0.01 -0.08 -0.04 3.22 3.06 2c35B1 ARG 151 HD3 -0.11 -0.02 0.08 -0.04 3.22 3.12 2c35B1 VAL 152 H -0.16 0.21 0.08 -0.55 8.24 7.83 2c35B1 VAL 152 HA -0.09 0.40 0.84 -0.75 4.13 4.52 2c35B1 VAL 152 HB -0.12 0.07 -0.19 -0.04 2.12 1.84 2c35B1 VAL 152 HG13 -0.08 -0.02 0.08 -0.04 0.97 0.91 2c35B1 VAL 152 HG23 -0.07 -0.04 -0.37 -0.04 0.95 0.43 2c35B1 ASP 153 H 0.11 0.69 0.06 -0.55 8.40 8.71 2c35B1 ASP 153 HA 0.06 0.09 0.85 -0.75 4.63 4.87 2c35B1 LYS 154 H 0.02 0.14 0.07 -0.55 8.42 8.09 2c35B1 LYS 154 HA 0.01 0.01 0.38 -0.75 4.32 3.97 2c35B1 ASN 155 H -0.01 0.03 -0.06 -0.55 8.53 7.94 2c35B1 ASN 155 HA -0.05 -0.11 0.22 -0.75 4.76 4.07 2c35B1 ASP 156 H 0.01 0.24 -1.24 -0.55 8.40 6.87 2c35B1 ASP 156 HA -0.16 0.12 0.75 -0.75 4.63 4.59 2c35B1 ASP 156 HB2 0.07 0.13 0.09 -0.04 2.71 2.96 2c35B1 ASP 156 HB3 0.13 -0.02 0.05 -0.04 2.70 2.81 2c35B1 ILE 157 H -0.31 0.18 0.14 -0.55 8.25 7.70 2c35B1 ILE 157 HA -0.05 0.30 1.09 -0.75 4.18 4.77 2c35B1 ILE 157 HB -0.01 -0.02 0.11 -0.04 1.89 1.93 2c35B1 ILE 157 HG12 -0.16 -0.07 -0.20 -0.04 1.49 1.02 2c35B1 ILE 157 HG13 -0.31 -0.04 -0.21 -0.04 1.21 0.60 2c35B1 ILE 157 HG23 -0.06 0.03 -0.05 -0.04 0.93 0.80 2c35B1 ILE 157 HD13 -0.19 0.03 0.07 -0.04 0.88 0.74 2c35B1 PHE 158 H -0.27 0.52 0.42 -0.55 8.34 8.46 2c35B1 PHE 158 HA 0.14 0.20 0.86 -0.75 4.62 5.07 2c35B1 PHE 158 HB2 0.09 0.03 0.10 -0.04 3.15 3.33 2c35B1 PHE 158 HB3 0.10 0.03 -0.12 -0.04 3.06 3.03 2c35B1 PHE 158 HD2 0.05 0.09 -0.25 -0.04 7.28 7.13 2c35B1 PHE 158 HE2 0.02 -0.02 -0.16 -0.04 7.38 7.18 2c35B1 PHE 158 HZ 0.01 -0.01 -0.12 -0.04 7.32 7.16 2c35B1 ALA 159 H 0.28 0.67 0.39 -0.55 8.40 9.19 2c35B1 ALA 159 HA 0.00 0.21 1.20 -0.75 4.34 4.99 2c35B1 ALA 159 HB3 0.07 0.00 -0.02 -0.04 1.41 1.42 2c35B1 ILE 160 H 0.06 0.68 0.40 -0.55 8.25 8.84 2c35B1 ILE 160 HA 0.13 0.14 1.08 -0.75 4.18 4.78 2c35B1 ILE 160 HB 0.07 -0.06 0.13 -0.04 1.89 1.99 2c35B1 ILE 160 HG12 0.25 0.04 -0.04 -0.04 1.49 1.70 2c35B1 ILE 160 HG13 0.19 -0.03 -0.33 -0.04 1.21 1.00 2c35B1 ILE 160 HG23 0.08 0.03 0.00 -0.04 0.93 0.99 2c35B1 ILE 160 HD13 0.14 -0.00 -0.08 -0.04 0.88 0.90 2c35B1 GLY 161 H -0.02 0.64 0.15 -0.55 8.43 8.65 2c35B1 GLY 161 HA2 0.00 0.13 1.18 -0.51 4.01 4.80 2c35B1 GLY 161 HA3 -0.02 0.01 0.19 -0.51 4.01 3.67 2c35B1 SER 162 H -0.02 0.50 0.37 -0.55 8.46 8.77 2c35B1 SER 162 HA -0.07 0.18 0.89 -0.75 4.49 4.73 2c35B1 SER 162 HB2 -0.02 0.06 -0.06 -0.04 3.95 3.89 2c35B1 SER 162 HB3 -0.01 0.04 0.08 -0.04 3.93 4.01 2c35B1 LEU 163 H -0.07 0.75 0.32 -0.55 8.37 8.82 2c35B1 LEU 163 HA -0.04 0.16 0.87 -0.75 4.35 4.59 2c35B1 LEU 163 HB2 -0.10 0.07 0.11 -0.04 1.64 1.67 2c35B1 LEU 163 HB3 -0.06 0.01 0.17 -0.04 1.64 1.71 2c35B1 LEU 163 HG -0.05 -0.01 0.01 -0.04 1.64 1.55 2c35B1 LEU 163 HD13 -0.06 0.02 -0.21 -0.04 0.93 0.64 2c35B1 LEU 163 HD23 -0.11 -0.01 -0.09 -0.04 0.89 0.64 2c35B1 MET 164 H -0.03 0.00 -0.03 -0.55 8.47 7.87 2c35B1 MET 164 HA -0.04 0.10 0.41 -0.75 4.52 4.24 2c35B1 MET 164 HB2 -0.02 -0.04 0.04 -0.04 2.15 2.09 2c35B1 MET 164 HB3 -0.02 -0.00 0.00 -0.04 2.03 1.96 2c35B1 MET 164 HG2 -0.04 0.00 0.08 -0.04 2.63 2.63 2c35B1 MET 164 HG3 -0.04 0.02 -0.01 -0.04 2.56 2.49 2c35B1 MET 164 HE3 -0.07 -0.01 -0.07 -0.04 2.10 1.90 2c35B1 ASP 165 H -0.01 0.02 -0.23 -0.55 8.40 7.63 2c35B1 ASP 165 HA 0.00 0.12 0.63 -0.75 4.63 4.62 2c35B1 ASP 165 HB2 0.02 0.02 -0.06 -0.04 2.71 2.66 2c35B1 ASP 165 HB3 0.04 0.04 0.06 -0.04 2.70 2.80 2c35B1 ASP 166 H 0.03 0.06 0.13 -0.55 8.40 8.07 2c35B1 ASP 166 HA -0.11 0.06 0.46 -0.75 4.63 4.29 2c35B1 ASP 166 HB2 0.16 0.01 0.06 -0.04 2.71 2.90 2c35B1 ASP 166 HB3 -0.24 -0.00 0.06 -0.04 2.70 2.48 2c35B1 TYR 167 H -0.34 0.10 0.17 -0.55 8.29 7.68 2c35B1 TYR 167 HA -0.00 0.01 0.32 -0.75 4.56 4.13 2c35B1 TYR 167 HB2 0.00 0.25 -0.00 -0.04 3.06 3.27 2c35B1 TYR 167 HB3 0.00 -0.01 0.18 -0.04 2.98 3.11 2c35B1 TYR 167 HD2 0.00 0.04 -0.17 -0.04 7.15 6.98 2c35B1 TYR 167 HE2 0.00 -0.00 -0.03 -0.04 6.85 6.78 2c35B1 LEU 168 H -0.01 0.16 -0.06 -0.55 8.37 7.92 2c35B1 LEU 168 HA 0.04 0.15 0.77 -0.75 4.35 4.55 2c35B1 LEU 168 HB2 -0.00 0.17 -0.07 -0.04 1.64 1.69 2c35B1 LEU 168 HB3 0.00 0.08 0.16 -0.04 1.64 1.84 2c35B1 LEU 168 HG 0.05 0.11 -0.61 -0.04 1.64 1.15 2c35B1 LEU 168 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.76 2c35B1 LEU 168 HD23 0.04 0.01 -0.28 -0.04 0.89 0.61 2c35B1 GLY 169 H 0.00 0.56 0.33 -0.55 8.43 8.77 2c35B1 GLY 169 HA2 -0.02 -0.01 0.31 -0.51 4.01 3.78 2c35B1 GLY 169 HA3 -0.01 0.19 1.02 -0.51 4.01 4.69 2c35B1 LEU 170 H 0.00 0.09 0.11 -0.55 8.37 8.02 2c35B1 LEU 170 HA 0.01 0.08 0.39 -0.75 4.35 4.07 2c35B1 LEU 170 HB2 0.01 -0.04 0.04 -0.04 1.64 1.62 2c35B1 LEU 170 HB3 0.01 -0.02 0.05 -0.04 1.64 1.64 2c35B1 LEU 170 HG 0.01 -0.03 -0.09 -0.04 1.64 1.49 2c35B1 LEU 170 HD13 0.02 -0.06 0.14 -0.04 0.93 0.98 2c35B1 LEU 170 HD23 0.02 0.03 0.02 -0.04 0.89 0.93 2c35B1 VAL 171 H 0.01 0.39 0.25 -0.55 8.24 8.34 2c35B1 VAL 171 HA 0.02 0.24 0.75 -0.75 4.13 4.39 2c35B1 VAL 171 HB 0.02 0.21 0.08 -0.04 2.12 2.38 2c35B1 VAL 171 HG13 0.02 -0.02 0.02 -0.04 0.97 0.95 2c35B1 VAL 171 HG23 0.02 0.01 -0.21 -0.04 0.95 0.73