============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 30 0.840 60.797 36.301 74.659 -99.200 -91.000 TYR 36 0.840 56.615 34.872 70.232 -99.200 -91.000 TRP 39 1.040 56.347 29.637 57.379 -99.200 -91.000 TRP6 39 1.020 58.064 29.739 55.748 -99.200 -91.000 TYR 53 0.840 48.487 31.034 64.863 -99.200 -91.000 PHE 66 1.000 49.190 26.367 51.982 -99.200 -91.000 PHE 75 1.000 62.136 28.350 62.752 -99.200 -91.000 TYR 90 0.840 53.390 30.465 49.635 -99.200 -91.000 TYR 91 0.840 57.175 38.310 51.168 -99.200 -91.000 HIS 97 0.900 66.346 37.398 68.234 -99.200 -91.000 PHE 98 1.000 61.512 46.821 68.275 -99.200 -91.000 PHE 102 1.000 57.505 40.920 57.308 -99.200 -91.000 PHE 122 1.000 64.974 46.047 18.682 -99.200 -91.000 PHE 139 1.000 62.479 44.986 23.526 -99.200 -91.000 PHE 143 1.000 64.735 34.878 29.836 -99.200 -91.000 TYR 144 0.840 61.454 27.437 33.236 -99.200 -91.000 TRP 152 1.040 73.227 46.654 27.935 -99.200 -91.000 TRP6 152 1.020 72.391 46.954 25.746 -99.200 -91.000 TRP 167 1.040 64.377 40.499 34.650 -99.200 -91.000 TRP6 167 1.020 65.409 42.219 35.908 -99.200 -91.000 TYR 177 0.840 60.147 33.298 34.429 -99.200 -91.000 TYR 190 0.840 74.759 55.584 19.541 -99.200 -91.000 HIS 193 0.900 82.148 53.999 23.765 -99.200 -91.000 TYR 196 0.840 76.989 51.400 21.289 -99.200 -91.000 HIS 202 0.900 68.585 30.693 29.628 -99.200 -91.000 PHE 213 1.000 73.592 49.222 17.661 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c1pA1 GLU 1 HA 0.01 0.00 0.16 -0.75 4.29 3.71 2c1pA1 GLU 1 HB2 0.01 -0.03 0.04 -0.04 2.09 2.06 2c1pA1 GLU 1 HB3 -0.00 -0.05 -0.04 -0.04 1.99 1.85 2c1pA1 GLU 1 HG2 -0.02 0.08 -0.18 -0.04 2.34 2.18 2c1pA1 GLU 1 HG3 -0.02 0.07 0.00 -0.04 2.34 2.35 2c1pA1 LEU 2 H -0.04 0.18 -0.03 -0.55 8.37 7.94 2c1pA1 LEU 2 HA -0.11 0.01 0.45 -0.75 4.35 3.94 2c1pA1 LEU 2 HB2 -0.16 0.03 0.03 -0.04 1.64 1.50 2c1pA1 LEU 2 HB3 -0.08 0.02 0.08 -0.04 1.64 1.61 2c1pA1 LEU 2 HG -0.13 -0.05 -0.07 -0.04 1.64 1.35 2c1pA1 LEU 2 HD13 -0.07 -0.02 -0.23 -0.04 0.93 0.57 2c1pA1 LEU 2 HD23 -0.59 0.03 -0.06 -0.04 0.89 0.23 2c1pA1 VAL 3 H -0.05 0.10 0.22 -0.55 8.24 7.96 2c1pA1 VAL 3 HA -0.01 0.18 0.72 -0.75 4.13 4.26 2c1pA1 VAL 3 HB -0.01 -0.09 0.17 -0.04 2.12 2.15 2c1pA1 VAL 3 HG13 0.00 0.01 -0.13 -0.04 0.97 0.81 2c1pA1 VAL 3 HG23 -0.01 0.04 0.03 -0.04 0.95 0.97 2c1pA1 MET 4 H -0.01 0.29 0.14 -0.55 8.47 8.35 2c1pA1 MET 4 HA -0.01 0.17 0.81 -0.75 4.52 4.74 2c1pA1 MET 4 HB2 -0.00 0.14 -0.26 -0.04 2.15 1.99 2c1pA1 MET 4 HB3 -0.04 -0.08 -0.20 -0.04 2.03 1.67 2c1pA1 MET 4 HG2 -0.06 0.08 -0.26 -0.04 2.63 2.34 2c1pA1 MET 4 HG3 -0.11 0.12 -0.23 -0.04 2.56 2.29 2c1pA1 MET 4 HE3 -0.18 -0.02 -0.30 -0.04 2.10 1.56 2c1pA1 THR 5 H 0.03 0.89 0.33 -0.55 8.28 8.98 2c1pA1 THR 5 HA 0.03 0.13 1.09 -0.75 4.39 4.89 2c1pA1 THR 5 HB 0.03 0.01 0.16 -0.04 4.32 4.48 2c1pA1 THR 5 HG23 0.03 -0.00 -0.16 -0.04 1.22 1.04 2c1pA1 GLN 6 H 0.05 0.10 0.23 -0.55 8.47 8.30 2c1pA1 GLN 6 HA 0.11 0.39 1.11 -0.75 4.36 5.21 2c1pA1 GLN 6 HB2 0.07 -0.05 0.01 -0.04 2.15 2.14 2c1pA1 GLN 6 HB3 0.12 0.15 -0.03 -0.04 2.02 2.22 2c1pA1 GLN 6 HG2 0.06 0.10 -0.05 -0.04 2.40 2.48 2c1pA1 GLN 6 HG3 0.06 -0.18 0.00 -0.04 2.39 2.23 2c1pA1 GLN 6 HE21 0.19 0.40 0.05 -0.04 6.97 7.56 2c1pA1 GLN 6 HE22 0.20 0.13 -0.14 -0.04 7.69 7.84 2c1pA1 SER 7 H 0.11 0.62 0.28 -0.55 8.46 8.92 2c1pA1 SER 7 HA 0.04 -0.08 0.47 -0.75 4.49 4.16 2c1pA1 SER 7 HB2 0.03 -0.01 0.05 -0.04 3.95 3.97 2c1pA1 SER 7 HB3 0.03 0.10 -0.16 -0.04 3.93 3.86 2c1pA1 PRO 8 HA 0.02 0.07 0.42 -0.51 4.44 4.43 2c1pA1 PRO 8 HB2 -0.00 0.00 0.12 -0.04 2.28 2.36 2c1pA1 PRO 8 HB3 0.00 0.02 0.15 -0.04 2.02 2.16 2c1pA1 PRO 8 HG2 0.01 -0.04 -0.40 -0.04 2.03 1.57 2c1pA1 PRO 8 HG3 0.01 0.04 0.11 -0.04 2.03 2.15 2c1pA1 PRO 8 HD2 0.02 0.13 0.48 -0.04 3.68 4.27 2c1pA1 PRO 8 HD3 0.01 0.10 0.16 -0.04 3.65 3.88 2c1pA1 LEU 9 H -0.00 0.13 0.17 -0.55 8.37 8.11 2c1pA1 LEU 9 HA 0.00 0.27 0.56 -0.75 4.35 4.43 2c1pA1 LEU 9 HB2 -0.04 -0.05 0.11 -0.04 1.64 1.62 2c1pA1 LEU 9 HB3 -0.03 0.07 0.11 -0.04 1.64 1.75 2c1pA1 LEU 9 HG -0.00 -0.08 0.13 -0.04 1.64 1.65 2c1pA1 LEU 9 HD13 -0.03 0.00 0.06 -0.04 0.93 0.92 2c1pA1 LEU 9 HD23 0.01 0.02 0.01 -0.04 0.89 0.89 2c1pA1 THR 10 H -0.01 0.06 -0.10 -0.55 8.28 7.67 2c1pA1 THR 10 HA 0.01 0.28 0.89 -0.75 4.39 4.82 2c1pA1 THR 10 HB -0.05 -0.09 0.09 -0.04 4.32 4.23 2c1pA1 THR 10 HG23 0.00 -0.01 -0.19 -0.04 1.22 0.98 2c1pA1 LEU 11 H 0.04 0.97 0.22 -0.55 8.37 9.06 2c1pA1 LEU 11 HA 0.02 0.12 1.01 -0.75 4.35 4.75 2c1pA1 LEU 11 HB2 0.01 0.04 -0.08 -0.04 1.64 1.57 2c1pA1 LEU 11 HB3 0.03 -0.01 0.02 -0.04 1.64 1.64 2c1pA1 LEU 11 HG -0.00 0.00 -0.32 -0.04 1.64 1.28 2c1pA1 LEU 11 HD13 -0.01 -0.00 0.10 -0.04 0.93 0.98 2c1pA1 LEU 11 HD23 -0.06 -0.03 -0.12 -0.04 0.89 0.64 2c1pA1 SER 12 H 0.04 0.15 0.14 -0.55 8.46 8.24 2c1pA1 SER 12 HA 0.10 0.26 0.62 -0.75 4.49 4.72 2c1pA1 SER 12 HB2 0.15 0.02 -0.07 -0.04 3.95 4.00 2c1pA1 SER 12 HB3 0.14 -0.04 0.01 -0.04 3.93 4.00 2c1pA1 VAL 13 H 0.06 0.82 0.46 -0.55 8.24 9.02 2c1pA1 VAL 13 HA 0.01 0.23 0.96 -0.75 4.13 4.58 2c1pA1 VAL 13 HB -0.01 -0.00 -0.03 -0.04 2.12 2.04 2c1pA1 VAL 13 HG13 -0.00 0.04 -0.33 -0.04 0.97 0.64 2c1pA1 VAL 13 HG23 0.03 0.01 -0.27 -0.04 0.95 0.68 2c1pA1 THR 14 H -0.01 0.31 0.12 -0.55 8.28 8.15 2c1pA1 THR 14 HA -0.01 0.13 0.91 -0.75 4.39 4.68 2c1pA1 THR 14 HB -0.01 -0.02 0.06 -0.04 4.32 4.31 2c1pA1 THR 14 HG23 -0.01 0.05 -0.09 -0.04 1.22 1.13 2c1pA1 ILE 15 H -0.01 0.15 0.08 -0.55 8.25 7.92 2c1pA1 ILE 15 HA -0.01 0.10 0.38 -0.75 4.18 3.90 2c1pA1 ILE 15 HB -0.01 0.01 0.14 -0.04 1.89 1.99 2c1pA1 ILE 15 HG12 0.00 0.00 -0.14 -0.04 1.49 1.31 2c1pA1 ILE 15 HG13 -0.00 0.00 0.06 -0.04 1.21 1.22 2c1pA1 ILE 15 HG23 -0.01 -0.01 -0.02 -0.04 0.93 0.85 2c1pA1 ILE 15 HD13 -0.00 -0.01 0.00 -0.04 0.88 0.83 2c1pA1 GLY 16 H -0.03 0.49 0.29 -0.55 8.43 8.63 2c1pA1 GLY 16 HA2 -0.03 -0.03 0.30 -0.51 4.01 3.75 2c1pA1 GLY 16 HA3 -0.02 0.14 0.80 -0.51 4.01 4.41 2c1pA1 GLN 17 H -0.03 0.54 0.03 -0.55 8.47 8.46 2c1pA1 GLN 17 HA -0.04 0.21 0.92 -0.75 4.36 4.70 2c1pA1 GLN 17 HB2 -0.03 -0.05 0.14 -0.04 2.15 2.18 2c1pA1 GLN 17 HB3 -0.03 0.08 0.16 -0.04 2.02 2.18 2c1pA1 GLN 17 HG2 -0.02 -0.02 -0.22 -0.04 2.40 2.09 2c1pA1 GLN 17 HG3 -0.02 -0.04 -0.02 -0.04 2.39 2.27 2c1pA1 GLN 17 HE21 -0.02 -0.01 -0.08 -0.04 6.97 6.81 2c1pA1 GLN 17 HE22 -0.02 -0.02 -0.24 -0.04 7.69 7.37 2c1pA1 PRO 18 HA -0.10 0.10 0.33 -0.51 4.44 4.26 2c1pA1 PRO 18 HB2 -0.08 -0.03 0.07 -0.04 2.28 2.20 2c1pA1 PRO 18 HB3 -0.07 0.21 0.26 -0.04 2.02 2.38 2c1pA1 PRO 18 HG2 -0.05 -0.03 0.06 -0.04 2.03 1.97 2c1pA1 PRO 18 HG3 -0.04 -0.01 0.11 -0.04 2.03 2.05 2c1pA1 PRO 18 HD2 -0.04 0.01 0.28 -0.04 3.68 3.89 2c1pA1 PRO 18 HD3 -0.04 0.19 0.28 -0.04 3.65 4.04 2c1pA1 ALA 19 H -0.13 0.67 0.38 -0.55 8.40 8.77 2c1pA1 ALA 19 HA -0.08 0.17 0.82 -0.75 4.34 4.49 2c1pA1 ALA 19 HB3 -0.13 -0.01 -0.06 -0.04 1.41 1.17 2c1pA1 SER 20 H -0.08 0.27 0.16 -0.55 8.46 8.26 2c1pA1 SER 20 HA -0.15 0.29 1.01 -0.75 4.49 4.88 2c1pA1 SER 20 HB2 -0.07 -0.01 -0.20 -0.04 3.95 3.63 2c1pA1 SER 20 HB3 -0.05 -0.02 0.05 -0.04 3.93 3.87 2c1pA1 ILE 21 H -0.19 0.62 0.36 -0.55 8.25 8.48 2c1pA1 ILE 21 HA -0.01 0.26 1.09 -0.75 4.18 4.77 2c1pA1 ILE 21 HB -0.26 -0.09 0.04 -0.04 1.89 1.54 2c1pA1 ILE 21 HG12 -0.08 0.07 -0.18 -0.04 1.49 1.26 2c1pA1 ILE 21 HG13 -0.24 -0.07 -0.28 -0.04 1.21 0.58 2c1pA1 ILE 21 HG23 0.19 0.04 -0.11 -0.04 0.93 1.00 2c1pA1 ILE 21 HD13 -0.29 -0.01 -0.12 -0.04 0.88 0.42 2c1pA1 SER 22 H 0.10 0.73 0.40 -0.55 8.46 9.15 2c1pA1 SER 22 HA 0.22 0.27 1.15 -0.75 4.49 5.37 2c1pA1 SER 22 HB2 0.07 -0.03 0.00 -0.04 3.95 3.95 2c1pA1 SER 22 HB3 0.08 0.05 0.16 -0.04 3.93 4.18 2c1pA1 CYS 23 H 0.30 0.58 0.29 -0.55 8.50 9.12 2c1pA1 CYS 23 HA 0.13 0.25 0.84 -0.75 4.58 5.05 2c1pA1 CYS 23 HB2 0.06 -0.00 -0.21 -0.04 2.97 2.77 2c1pA1 CYS 23 HB3 0.21 -0.00 -0.02 -0.04 2.97 3.11 2c1pA1 LYS 24 H 0.08 0.77 0.36 -0.55 8.42 9.07 2c1pA1 LYS 24 HA 0.13 0.36 1.17 -0.75 4.32 5.23 2c1pA1 LYS 24 HB2 0.05 -0.05 0.13 -0.04 1.87 1.95 2c1pA1 LYS 24 HB3 0.04 0.08 0.08 -0.04 1.79 1.96 2c1pA1 LYS 24 HG2 0.04 -0.01 0.00 -0.04 1.46 1.45 2c1pA1 LYS 24 HG3 0.07 -0.06 -0.14 -0.04 1.46 1.29 2c1pA1 LYS 24 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 2c1pA1 LYS 24 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.58 2c1pA1 LYS 24 HE2 0.03 -0.01 -0.09 -0.04 2.99 2.88 2c1pA1 LYS 24 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 2c1pA1 SER 25 H 0.13 0.49 0.33 -0.55 8.46 8.87 2c1pA1 SER 25 HA 0.02 0.22 0.98 -0.75 4.49 4.96 2c1pA1 SER 25 HB2 0.02 -0.04 0.06 -0.04 3.95 3.95 2c1pA1 SER 25 HB3 0.08 -0.06 -0.03 -0.04 3.93 3.88 2c1pA1 SER 26 H -0.02 0.41 0.26 -0.55 8.46 8.56 2c1pA1 SER 26 HA -0.00 0.06 0.45 -0.75 4.49 4.25 2c1pA1 SER 26 HB2 -0.03 0.02 0.13 -0.04 3.95 4.03 2c1pA1 SER 26 HB3 -0.02 0.06 0.23 -0.04 3.93 4.16 2c1pA1 GLN 27 H -0.05 0.13 -0.21 -0.55 8.47 7.79 2c1pA1 GLN 27 HA 0.01 0.14 0.69 -0.75 4.36 4.45 2c1pA1 GLN 27 HB2 -0.30 -0.04 -0.07 -0.04 2.15 1.69 2c1pA1 GLN 27 HB3 -0.00 0.02 0.02 -0.04 2.02 2.02 2c1pA1 GLN 27 HG2 -0.01 0.06 0.01 -0.04 2.40 2.42 2c1pA1 GLN 27 HG3 -0.07 -0.06 -0.45 -0.04 2.39 1.77 2c1pA1 GLN 27 HE21 0.05 0.00 -0.03 -0.04 6.97 6.95 2c1pA1 GLN 27 HE22 0.04 -0.02 -0.00 -0.04 7.69 7.67 2c1pA1 SER 27 H -1.35 0.19 0.17 -0.55 8.46 6.92 2c1pA1 SER 27 HA -0.24 0.11 0.35 -0.75 4.49 3.96 2c1pA1 SER 27 HB2 -0.29 0.03 0.14 -0.04 3.95 3.79 2c1pA1 SER 27 HB3 -0.39 0.04 0.15 -0.04 3.93 3.68 2c1pA1 LEU 27 H 0.15 0.43 0.11 -0.55 8.37 8.52 2c1pA1 LEU 27 HA 0.09 -0.09 0.43 -0.75 4.35 4.03 2c1pA1 LEU 27 HB2 0.08 -0.11 0.09 -0.04 1.64 1.66 2c1pA1 LEU 27 HB3 0.08 -0.02 0.09 -0.04 1.64 1.75 2c1pA1 LEU 27 HG 0.03 0.08 -0.25 -0.04 1.64 1.46 2c1pA1 LEU 27 HD13 0.03 -0.01 -0.20 -0.04 0.93 0.71 2c1pA1 LEU 27 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 2c1pA1 LEU 27 H 0.15 0.43 0.11 -0.55 8.37 8.52 2c1pA1 LEU 27 HA 0.09 -0.09 0.43 -0.75 4.35 4.03 2c1pA1 LEU 27 HB2 0.08 -0.11 0.09 -0.04 1.64 1.66 2c1pA1 LEU 27 HB3 0.08 -0.02 0.09 -0.04 1.64 1.75 2c1pA1 LEU 27 HG 0.03 0.08 -0.25 -0.04 1.64 1.46 2c1pA1 LEU 27 HD13 0.03 -0.01 -0.20 -0.04 0.93 0.71 2c1pA1 LEU 27 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 2c1pA1 TYR 27 H 0.17 0.61 0.41 -0.55 8.29 8.93 2c1pA1 TYR 27 HA 0.02 0.19 0.68 -0.75 4.56 4.70 2c1pA1 TYR 27 HB2 0.21 0.05 0.18 -0.04 3.06 3.45 2c1pA1 TYR 27 HB3 0.19 -0.02 0.19 -0.04 2.98 3.29 2c1pA1 TYR 27 HD2 0.10 0.04 0.07 -0.04 7.15 7.33 2c1pA1 TYR 27 HE2 0.00 0.04 0.04 -0.04 6.85 6.90 2c1pA1 SER 27 H -1.35 0.19 0.17 -0.55 8.46 6.92 2c1pA1 SER 27 HA -0.24 0.11 0.35 -0.75 4.49 3.96 2c1pA1 SER 27 HB2 -0.29 0.03 0.14 -0.04 3.95 3.79 2c1pA1 SER 27 HB3 -0.39 0.04 0.15 -0.04 3.93 3.68 2c1pA1 ASN 28 H -0.17 0.02 -0.51 -0.55 8.53 7.33 2c1pA1 ASN 28 HA -0.05 0.28 0.92 -0.75 4.76 5.15 2c1pA1 ASN 28 HB2 0.07 0.04 0.16 -0.04 2.88 3.11 2c1pA1 ASN 28 HB3 0.07 0.01 0.00 -0.04 2.79 2.84 2c1pA1 ASN 28 HD21 0.61 0.01 -0.02 -0.04 7.03 7.59 2c1pA1 ASN 28 HD22 0.39 0.04 -0.01 -0.04 7.74 8.11 2c1pA1 GLY 29 H -0.03 0.47 -0.13 -0.55 8.43 8.19 2c1pA1 GLY 29 HA2 -0.01 0.02 0.28 -0.51 4.01 3.80 2c1pA1 GLY 29 HA3 -0.00 0.14 0.58 -0.51 4.01 4.22 2c1pA1 LYS 30 H 0.03 -0.02 -0.33 -0.55 8.42 7.54 2c1pA1 LYS 30 HA -0.09 0.24 0.90 -0.75 4.32 4.61 2c1pA1 LYS 30 HB2 -0.17 -0.06 -0.03 -0.04 1.87 1.57 2c1pA1 LYS 30 HB3 -0.45 -0.00 -0.07 -0.04 1.79 1.23 2c1pA1 LYS 30 HG2 -0.05 0.06 -0.08 -0.04 1.46 1.35 2c1pA1 LYS 30 HG3 0.00 0.09 -0.23 -0.04 1.46 1.28 2c1pA1 LYS 30 HD2 0.12 -0.03 -0.05 -0.04 1.69 1.68 2c1pA1 LYS 30 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.56 2c1pA1 LYS 30 HE2 0.03 0.01 -0.03 -0.04 2.99 2.97 2c1pA1 LYS 30 HE3 0.05 0.06 -0.03 -0.04 2.99 3.03 2c1pA1 THR 31 H -0.16 0.26 0.10 -0.55 8.28 7.93 2c1pA1 THR 31 HA -0.03 0.31 0.86 -0.75 4.39 4.78 2c1pA1 THR 31 HB 0.02 0.05 0.07 -0.04 4.32 4.42 2c1pA1 THR 31 HG23 0.14 -0.02 -0.32 -0.04 1.22 0.97 2c1pA1 TYR 32 H 0.00 0.33 0.09 -0.55 8.29 8.17 2c1pA1 TYR 32 HA -0.04 0.06 0.63 -0.75 4.56 4.45 2c1pA1 TYR 32 HB2 -0.08 -0.04 -0.01 -0.04 3.06 2.89 2c1pA1 TYR 32 HB3 -0.10 -0.01 -0.01 -0.04 2.98 2.82 2c1pA1 TYR 32 HD2 -0.04 0.01 -0.02 -0.04 7.15 7.05 2c1pA1 TYR 32 HE2 0.06 -0.02 -0.04 -0.04 6.85 6.82 2c1pA1 LEU 33 H -0.10 0.25 0.28 -0.55 8.37 8.24 2c1pA1 LEU 33 HA -0.27 0.37 0.92 -0.75 4.35 4.62 2c1pA1 LEU 33 HB2 -0.69 0.00 -0.25 -0.04 1.64 0.66 2c1pA1 LEU 33 HB3 -0.52 -0.05 -0.04 -0.04 1.64 1.00 2c1pA1 LEU 33 HG -0.60 0.11 -0.27 -0.04 1.64 0.84 2c1pA1 LEU 33 HD13 -0.56 0.02 -0.21 -0.04 0.93 0.14 2c1pA1 LEU 33 HD23 -0.86 -0.00 -0.20 -0.04 0.89 -0.22 2c1pA1 ASN 34 H -0.26 0.57 0.33 -0.55 8.53 8.62 2c1pA1 ASN 34 HA 0.04 0.20 0.94 -0.75 4.76 5.18 2c1pA1 ASN 34 HB2 -0.06 -0.02 -0.00 -0.04 2.88 2.76 2c1pA1 ASN 34 HB3 0.08 0.16 0.20 -0.04 2.79 3.18 2c1pA1 ASN 34 HD21 0.03 -0.02 -0.08 -0.04 7.03 6.92 2c1pA1 ASN 34 HD22 -0.01 0.05 -0.08 -0.04 7.74 7.65 2c1pA1 TRP 35 H 0.28 0.54 0.36 -0.55 7.97 8.60 2c1pA1 TRP 35 HA 0.11 0.39 1.12 -0.75 4.62 5.48 2c1pA1 TRP 35 HB2 0.08 -0.11 0.10 -0.04 3.23 3.25 2c1pA1 TRP 35 HB3 0.16 0.07 -0.07 -0.04 3.23 3.34 2c1pA1 TRP 35 HD1 0.03 -0.01 -0.25 -0.04 7.22 6.95 2c1pA1 TRP 35 HE1 0.07 0.07 -0.18 -0.04 10.20 10.11 2c1pA1 TRP 35 HE3 0.17 0.05 -0.30 -0.04 7.59 7.47 2c1pA1 TRP 35 HZ2 0.12 -0.01 -0.45 -0.04 7.44 7.07 2c1pA1 TRP 35 HZ3 0.08 0.01 -0.30 -0.04 7.13 6.89 2c1pA1 TRP 35 HH2 0.07 0.02 -0.50 -0.04 7.19 6.75 2c1pA1 LEU 36 H 0.37 0.73 0.36 -0.55 8.37 9.29 2c1pA1 LEU 36 HA 0.16 0.22 0.99 -0.75 4.35 4.97 2c1pA1 LEU 36 HB2 0.26 -0.02 -0.06 -0.04 1.64 1.78 2c1pA1 LEU 36 HB3 0.13 -0.05 -0.22 -0.04 1.64 1.46 2c1pA1 LEU 36 HG 0.12 -0.04 -0.31 -0.04 1.64 1.37 2c1pA1 LEU 36 HD13 0.16 -0.06 -0.38 -0.04 0.93 0.61 2c1pA1 LEU 36 HD23 0.14 0.01 -0.24 -0.04 0.89 0.77 2c1pA1 LEU 37 H 0.03 0.72 0.31 -0.55 8.37 8.88 2c1pA1 LEU 37 HA -0.34 0.24 0.98 -0.75 4.35 4.48 2c1pA1 LEU 37 HB2 -0.38 -0.02 -0.09 -0.04 1.64 1.11 2c1pA1 LEU 37 HB3 -0.13 0.03 0.10 -0.04 1.64 1.60 2c1pA1 LEU 37 HG -0.17 -0.07 -0.44 -0.04 1.64 0.92 2c1pA1 LEU 37 HD13 -0.87 0.03 -0.30 -0.04 0.93 -0.26 2c1pA1 LEU 37 HD23 -0.02 0.02 -0.11 -0.04 0.89 0.74 2c1pA1 GLN 38 H -0.10 0.79 0.23 -0.55 8.47 8.84 2c1pA1 GLN 38 HA -0.00 0.22 0.82 -0.75 4.36 4.64 2c1pA1 GLN 38 HB2 0.11 -0.09 -0.10 -0.04 2.15 2.04 2c1pA1 GLN 38 HB3 0.16 -0.02 0.14 -0.04 2.02 2.26 2c1pA1 GLN 38 HG2 0.04 -0.06 -0.31 -0.04 2.40 2.03 2c1pA1 GLN 38 HG3 0.02 0.18 -0.32 -0.04 2.39 2.22 2c1pA1 GLN 38 HE21 -0.03 -0.08 -0.01 -0.04 6.97 6.80 2c1pA1 GLN 38 HE22 -0.01 0.39 0.06 -0.04 7.69 8.09 2c1pA1 ARG 39 H -0.02 0.19 -0.00 -0.55 8.46 8.07 2c1pA1 ARG 39 HA -0.02 0.20 0.69 -0.75 4.34 4.45 2c1pA1 ARG 39 HB2 -0.01 -0.07 0.06 -0.04 1.90 1.84 2c1pA1 ARG 39 HB3 0.00 0.06 0.10 -0.04 1.80 1.92 2c1pA1 ARG 39 HG2 -0.02 0.20 -0.05 -0.04 1.67 1.76 2c1pA1 ARG 39 HG3 -0.03 -0.07 -0.05 -0.04 1.67 1.48 2c1pA1 ARG 39 HD2 0.00 -0.09 0.02 -0.04 3.22 3.11 2c1pA1 ARG 39 HD3 0.01 0.01 0.06 -0.04 3.22 3.26 2c1pA1 PRO 40 HA 0.02 0.00 0.43 -0.51 4.44 4.37 2c1pA1 PRO 40 HB2 0.01 0.01 0.07 -0.04 2.28 2.33 2c1pA1 PRO 40 HB3 0.02 -0.00 0.09 -0.04 2.02 2.09 2c1pA1 PRO 40 HG2 0.02 0.03 0.06 -0.04 2.03 2.10 2c1pA1 PRO 40 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 2c1pA1 PRO 40 HD2 0.01 0.11 0.18 -0.04 3.68 3.95 2c1pA1 PRO 40 HD3 0.01 0.21 0.26 -0.04 3.65 4.09 2c1pA1 GLY 41 H 0.01 0.12 0.16 -0.55 8.43 8.18 2c1pA1 GLY 41 HA2 0.01 -0.03 0.36 -0.51 4.01 3.84 2c1pA1 GLY 41 HA3 0.01 0.04 0.42 -0.51 4.01 3.96 2c1pA1 GLN 42 H 0.00 0.51 -0.61 -0.55 8.47 7.83 2c1pA1 GLN 42 HA -0.00 0.10 0.78 -0.75 4.36 4.48 2c1pA1 GLN 42 HB2 -0.00 0.04 0.03 -0.04 2.15 2.18 2c1pA1 GLN 42 HB3 -0.01 -0.03 0.13 -0.04 2.02 2.08 2c1pA1 GLN 42 HG2 0.00 0.24 -0.25 -0.04 2.40 2.35 2c1pA1 GLN 42 HG3 -0.00 -0.07 -0.04 -0.04 2.39 2.24 2c1pA1 GLN 42 HE21 0.00 -0.06 -0.07 -0.04 6.97 6.79 2c1pA1 GLN 42 HE22 0.00 0.06 -0.25 -0.04 7.69 7.46 2c1pA1 SER 43 H -0.01 0.09 0.16 -0.55 8.46 8.15 2c1pA1 SER 43 HA -0.02 0.13 0.68 -0.75 4.49 4.52 2c1pA1 SER 43 HB2 -0.01 -0.03 0.09 -0.04 3.95 3.96 2c1pA1 SER 43 HB3 -0.02 0.06 0.09 -0.04 3.93 4.02 2c1pA1 PRO 44 HA 0.01 0.10 0.32 -0.51 4.44 4.37 2c1pA1 PRO 44 HB2 -0.04 -0.02 -0.05 -0.04 2.28 2.13 2c1pA1 PRO 44 HB3 -0.03 -0.02 -0.08 -0.04 2.02 1.86 2c1pA1 PRO 44 HG2 -0.20 0.02 0.01 -0.04 2.03 1.83 2c1pA1 PRO 44 HG3 -0.11 0.07 -0.01 -0.04 2.03 1.94 2c1pA1 PRO 44 HD2 -0.06 0.06 0.18 -0.04 3.68 3.81 2c1pA1 PRO 44 HD3 -0.06 0.17 0.20 -0.04 3.65 3.92 2c1pA1 LYS 45 H 0.02 0.30 0.15 -0.55 8.42 8.34 2c1pA1 LYS 45 HA 0.02 0.09 0.82 -0.75 4.32 4.49 2c1pA1 LYS 45 HB2 -0.00 0.08 -0.07 -0.04 1.87 1.83 2c1pA1 LYS 45 HB3 -0.01 0.04 0.18 -0.04 1.79 1.95 2c1pA1 LYS 45 HG2 -0.00 0.14 -0.20 -0.04 1.46 1.36 2c1pA1 LYS 45 HG3 0.00 -0.05 0.06 -0.04 1.46 1.43 2c1pA1 LYS 45 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 2c1pA1 LYS 45 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.62 2c1pA1 LYS 45 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2c1pA1 LYS 45 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2c1pA1 ARG 46 H 0.04 0.13 0.09 -0.55 8.46 8.16 2c1pA1 ARG 46 HA 0.11 0.09 0.55 -0.75 4.34 4.33 2c1pA1 ARG 46 HB2 0.05 -0.02 0.05 -0.04 1.90 1.95 2c1pA1 ARG 46 HB3 0.05 -0.00 0.03 -0.04 1.80 1.84 2c1pA1 ARG 46 HG2 0.16 -0.01 -0.23 -0.04 1.67 1.54 2c1pA1 ARG 46 HG3 0.12 -0.00 -0.02 -0.04 1.67 1.73 2c1pA1 ARG 46 HD2 0.11 -0.04 -0.09 -0.04 3.22 3.16 2c1pA1 ARG 46 HD3 0.03 -0.00 -0.07 -0.04 3.22 3.13 2c1pA1 LEU 47 H 0.15 0.69 0.53 -0.55 8.37 9.19 2c1pA1 LEU 47 HA -0.00 0.18 0.93 -0.75 4.35 4.70 2c1pA1 LEU 47 HB2 0.03 -0.01 0.01 -0.04 1.64 1.63 2c1pA1 LEU 47 HB3 -0.24 -0.03 0.00 -0.04 1.64 1.33 2c1pA1 LEU 47 HG -0.01 0.02 -0.09 -0.04 1.64 1.52 2c1pA1 LEU 47 HD13 -0.37 -0.01 -0.13 -0.04 0.93 0.38 2c1pA1 LEU 47 HD23 -0.17 0.03 -0.10 -0.04 0.89 0.61 2c1pA1 ILE 48 H 0.21 0.25 0.36 -0.55 8.25 8.52 2c1pA1 ILE 48 HA 0.10 0.38 0.94 -0.75 4.18 4.84 2c1pA1 ILE 48 HB 0.37 -0.12 -0.01 -0.04 1.89 2.09 2c1pA1 ILE 48 HG12 0.05 0.14 -0.25 -0.04 1.49 1.38 2c1pA1 ILE 48 HG13 0.05 -0.15 -0.58 -0.04 1.21 0.50 2c1pA1 ILE 48 HG23 0.11 0.04 -0.41 -0.04 0.93 0.62 2c1pA1 ILE 48 HD13 -0.03 -0.01 -0.24 -0.04 0.88 0.55 2c1pA1 TYR 49 H -0.20 0.76 0.23 -0.55 8.29 8.53 2c1pA1 TYR 49 HA 0.04 0.12 0.86 -0.75 4.56 4.83 2c1pA1 TYR 49 HB2 0.03 -0.07 0.05 -0.04 3.06 3.03 2c1pA1 TYR 49 HB3 0.04 0.02 -0.13 -0.04 2.98 2.87 2c1pA1 TYR 49 HD2 0.03 -0.04 -0.25 -0.04 7.15 6.86 2c1pA1 TYR 49 HE2 0.03 0.02 -0.23 -0.04 6.85 6.62 2c1pA1 LEU 50 H 0.14 0.09 0.09 -0.55 8.37 8.14 2c1pA1 LEU 50 HA -0.04 0.10 0.48 -0.75 4.35 4.14 2c1pA1 LEU 50 HB2 -0.03 0.09 -0.01 -0.04 1.64 1.64 2c1pA1 LEU 50 HB3 -0.04 0.01 0.23 -0.04 1.64 1.80 2c1pA1 LEU 50 HG 0.34 -0.05 -0.09 -0.04 1.64 1.80 2c1pA1 LEU 50 HD13 0.15 0.01 -0.03 -0.04 0.93 1.03 2c1pA1 LEU 50 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.74 2c1pA1 VAL 51 H -0.01 0.55 0.00 -0.55 8.24 8.23 2c1pA1 VAL 51 HA 0.10 0.02 0.23 -0.75 4.13 3.73 2c1pA1 VAL 51 HB 0.06 0.14 -0.02 -0.04 2.12 2.26 2c1pA1 VAL 51 HG13 0.24 0.06 -0.39 -0.04 0.97 0.84 2c1pA1 VAL 51 HG23 0.08 -0.00 -0.19 -0.04 0.95 0.80 2c1pA1 SER 52 H -0.03 0.57 0.11 -0.55 8.46 8.57 2c1pA1 SER 52 HA 0.03 0.10 0.89 -0.75 4.49 4.75 2c1pA1 SER 52 HB2 0.00 -0.05 0.25 -0.04 3.95 4.10 2c1pA1 SER 52 HB3 0.05 0.18 -0.10 -0.04 3.93 4.01 2c1pA1 LYS 53 H -0.25 0.50 0.15 -0.55 8.42 8.27 2c1pA1 LYS 53 HA -0.19 0.10 0.77 -0.75 4.32 4.24 2c1pA1 LYS 53 HB2 -1.38 0.01 0.13 -0.04 1.87 0.59 2c1pA1 LYS 53 HB3 -0.71 0.02 -0.00 -0.04 1.79 1.06 2c1pA1 LYS 53 HG2 -0.15 0.02 0.04 -0.04 1.46 1.32 2c1pA1 LYS 53 HG3 -0.21 0.04 0.10 -0.04 1.46 1.36 2c1pA1 LYS 53 HD2 -0.06 -0.05 -0.03 -0.04 1.69 1.52 2c1pA1 LYS 53 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 2c1pA1 LYS 53 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 2c1pA1 LYS 53 HE3 -0.02 0.02 0.04 -0.04 2.99 2.99 2c1pA1 LEU 54 H -0.08 0.14 0.21 -0.55 8.37 8.10 2c1pA1 LEU 54 HA 0.00 0.17 0.76 -0.75 4.35 4.53 2c1pA1 LEU 54 HB2 0.02 -0.10 0.15 -0.04 1.64 1.67 2c1pA1 LEU 54 HB3 0.04 0.14 -0.00 -0.04 1.64 1.78 2c1pA1 LEU 54 HG 0.01 -0.01 0.04 -0.04 1.64 1.65 2c1pA1 LEU 54 HD13 0.06 0.06 -0.01 -0.04 0.93 1.00 2c1pA1 LEU 54 HD23 0.06 0.02 -0.11 -0.04 0.89 0.82 2c1pA1 ASP 55 H 0.10 0.62 0.23 -0.55 8.40 8.81 2c1pA1 ASP 55 HA 0.27 -0.01 0.42 -0.75 4.63 4.55 2c1pA1 ASP 55 HB2 0.09 0.10 0.07 -0.04 2.71 2.93 2c1pA1 ASP 55 HB3 0.07 0.07 -0.02 -0.04 2.70 2.77 2c1pA1 SER 56 H 0.08 0.06 0.14 -0.55 8.46 8.20 2c1pA1 SER 56 HA 0.05 0.03 0.39 -0.75 4.49 4.20 2c1pA1 SER 56 HB2 0.04 0.01 0.14 -0.04 3.95 4.10 2c1pA1 SER 56 HB3 0.03 -0.01 0.15 -0.04 3.93 4.06 2c1pA1 GLY 57 H 0.04 0.12 0.12 -0.55 8.43 8.16 2c1pA1 GLY 57 HA2 0.03 -0.05 0.34 -0.51 4.01 3.82 2c1pA1 GLY 57 HA3 0.02 0.14 0.62 -0.51 4.01 4.29 2c1pA1 ASP 58 H 0.03 0.48 -0.44 -0.55 8.40 7.92 2c1pA1 ASP 58 HA -0.00 0.01 0.39 -0.75 4.63 4.28 2c1pA1 ASP 58 HB2 0.02 0.05 0.13 -0.04 2.71 2.87 2c1pA1 ASP 58 HB3 -0.05 -0.01 0.03 -0.04 2.70 2.63 2c1pA1 PRO 59 HA 0.09 0.05 0.46 -0.51 4.44 4.54 2c1pA1 PRO 59 HB2 0.28 -0.10 0.10 -0.04 2.28 2.51 2c1pA1 PRO 59 HB3 0.11 0.02 0.14 -0.04 2.02 2.25 2c1pA1 PRO 59 HG2 0.22 -0.00 0.09 -0.04 2.03 2.30 2c1pA1 PRO 59 HG3 0.11 0.10 0.14 -0.04 2.03 2.35 2c1pA1 PRO 59 HD2 0.21 0.05 0.20 -0.04 3.68 4.10 2c1pA1 PRO 59 HD3 0.08 0.21 0.25 -0.04 3.65 4.15 2c1pA1 ASP 60 H 0.06 0.14 0.18 -0.55 8.40 8.23 2c1pA1 ASP 60 HA 0.07 0.24 0.50 -0.75 4.63 4.68 2c1pA1 ASP 60 HB2 0.02 0.03 0.19 -0.04 2.71 2.90 2c1pA1 ASP 60 HB3 0.03 0.03 0.15 -0.04 2.70 2.87 2c1pA1 ARG 61 H 0.06 -0.04 -0.89 -0.55 8.46 7.04 2c1pA1 ARG 61 HA -0.10 0.07 0.47 -0.75 4.34 4.03 2c1pA1 ARG 61 HB2 -0.33 0.07 -0.05 -0.04 1.90 1.54 2c1pA1 ARG 61 HB3 -0.26 -0.15 0.07 -0.04 1.80 1.42 2c1pA1 ARG 61 HG2 -0.05 0.02 -0.03 -0.04 1.67 1.57 2c1pA1 ARG 61 HG3 0.00 -0.06 -0.00 -0.04 1.67 1.57 2c1pA1 ARG 61 HD2 -0.09 0.09 0.03 -0.04 3.22 3.21 2c1pA1 ARG 61 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.15 2c1pA1 PHE 62 H 0.20 0.42 -0.18 -0.55 8.34 8.23 2c1pA1 PHE 62 HA -0.09 0.31 0.88 -0.75 4.62 4.97 2c1pA1 PHE 62 HB2 -0.01 0.12 0.03 -0.04 3.15 3.25 2c1pA1 PHE 62 HB3 -0.06 -0.04 -0.11 -0.04 3.06 2.81 2c1pA1 PHE 62 HD2 -0.05 0.08 -0.06 -0.04 7.28 7.21 2c1pA1 PHE 62 HE2 0.04 -0.01 -0.08 -0.04 7.38 7.29 2c1pA1 PHE 62 HZ 0.13 -0.00 -0.07 -0.04 7.32 7.33 2c1pA1 THR 63 H -0.04 0.46 0.28 -0.55 8.28 8.43 2c1pA1 THR 63 HA 0.01 0.15 0.84 -0.75 4.39 4.63 2c1pA1 THR 63 HB -0.06 -0.05 0.04 -0.04 4.32 4.20 2c1pA1 THR 63 HG23 -0.02 -0.01 -0.21 -0.04 1.22 0.94 2c1pA1 GLY 64 H 0.00 0.22 0.21 -0.55 8.43 8.31 2c1pA1 GLY 64 HA2 -0.09 0.25 1.16 -0.51 4.01 4.82 2c1pA1 GLY 64 HA3 0.06 0.10 0.44 -0.51 4.01 4.10 2c1pA1 SER 65 H 0.15 0.60 0.44 -0.55 8.46 9.11 2c1pA1 SER 65 HA 0.11 0.16 0.66 -0.75 4.49 4.67 2c1pA1 SER 65 HB2 0.04 -0.11 0.14 -0.04 3.95 3.98 2c1pA1 SER 65 HB3 0.03 0.09 -0.19 -0.04 3.93 3.82 2c1pA1 GLY 66 H 0.06 0.15 0.19 -0.55 8.43 8.29 2c1pA1 GLY 66 HA2 -0.07 -0.00 0.37 -0.51 4.01 3.80 2c1pA1 GLY 66 HA3 -0.05 0.26 1.19 -0.51 4.01 4.90 2c1pA1 SER 67 H -0.62 0.67 0.34 -0.55 8.46 8.31 2c1pA1 SER 67 HA 0.12 0.03 0.32 -0.75 4.49 4.20 2c1pA1 SER 67 HB2 0.01 -0.07 0.11 -0.04 3.95 3.95 2c1pA1 SER 67 HB3 0.01 0.28 0.15 -0.04 3.93 4.34 2c1pA1 GLY 68 H 0.10 0.15 0.09 -0.55 8.43 8.23 2c1pA1 GLY 68 HA2 0.07 -0.03 0.42 -0.51 4.01 3.97 2c1pA1 GLY 68 HA3 -0.04 0.12 0.53 -0.51 4.01 4.11 2c1pA1 THR 69 H -0.12 0.22 0.33 -0.55 8.28 8.16 2c1pA1 THR 69 HA 0.21 0.19 0.91 -0.75 4.39 4.95 2c1pA1 THR 69 HB 0.04 0.27 0.18 -0.04 4.32 4.78 2c1pA1 THR 69 HG23 0.05 0.01 -0.49 -0.04 1.22 0.75 2c1pA1 ASP 70 H -0.53 0.39 0.14 -0.55 8.40 7.85 2c1pA1 ASP 70 HA -0.10 0.26 1.15 -0.75 4.63 5.18 2c1pA1 ASP 70 HB2 -0.20 -0.02 0.20 -0.04 2.71 2.64 2c1pA1 ASP 70 HB3 -0.11 0.04 0.01 -0.04 2.70 2.60 2c1pA1 PHE 71 H 0.16 0.57 0.34 -0.55 8.34 8.86 2c1pA1 PHE 71 HA 0.14 0.19 1.07 -0.75 4.62 5.26 2c1pA1 PHE 71 HB2 0.17 0.01 0.00 -0.04 3.15 3.29 2c1pA1 PHE 71 HB3 0.31 0.10 0.06 -0.04 3.06 3.49 2c1pA1 PHE 71 HD2 0.06 0.18 -0.29 -0.04 7.28 7.19 2c1pA1 PHE 71 HE2 0.02 0.02 -0.35 -0.04 7.38 7.03 2c1pA1 PHE 71 HZ 0.03 -0.03 -0.34 -0.04 7.32 6.94 2c1pA1 THR 72 H 0.33 0.63 0.33 -0.55 8.28 9.03 2c1pA1 THR 72 HA 0.21 0.32 1.09 -0.75 4.39 5.26 2c1pA1 THR 72 HB 0.04 -0.07 -0.05 -0.04 4.32 4.20 2c1pA1 THR 72 HG23 -0.05 0.03 -0.15 -0.04 1.22 1.00 2c1pA1 LEU 73 H -0.32 0.58 0.33 -0.55 8.37 8.41 2c1pA1 LEU 73 HA -0.57 0.25 0.97 -0.75 4.35 4.25 2c1pA1 LEU 73 HB2 -2.90 -0.02 -0.08 -0.04 1.64 -1.39 2c1pA1 LEU 73 HB3 -1.27 -0.04 0.10 -0.04 1.64 0.40 2c1pA1 LEU 73 HG -0.46 0.05 -0.41 -0.04 1.64 0.77 2c1pA1 LEU 73 HD13 -0.46 0.00 -0.15 -0.04 0.93 0.28 2c1pA1 LEU 73 HD23 -0.55 -0.01 -0.17 -0.04 0.89 0.12 2c1pA1 LYS 74 H -0.21 0.75 0.34 -0.55 8.42 8.74 2c1pA1 LYS 74 HA -0.21 0.31 1.23 -0.75 4.32 4.90 2c1pA1 LYS 74 HB2 -0.11 0.02 0.09 -0.04 1.87 1.82 2c1pA1 LYS 74 HB3 -0.12 0.02 -0.04 -0.04 1.79 1.61 2c1pA1 LYS 74 HG2 -0.11 0.05 0.02 -0.04 1.46 1.39 2c1pA1 LYS 74 HG3 -0.11 -0.10 -0.30 -0.04 1.46 0.92 2c1pA1 LYS 74 HD2 -0.06 -0.01 -0.11 -0.04 1.69 1.47 2c1pA1 LYS 74 HD3 -0.07 0.02 -0.08 -0.04 1.68 1.51 2c1pA1 LYS 74 HE2 -0.04 -0.02 -0.08 -0.04 2.99 2.81 2c1pA1 LYS 74 HE3 -0.05 0.02 -0.09 -0.04 2.99 2.83 2c1pA1 ILE 75 H -0.22 0.71 0.32 -0.55 8.25 8.52 2c1pA1 ILE 75 HA -0.47 0.33 0.81 -0.75 4.18 4.10 2c1pA1 ILE 75 HB -0.26 -0.08 0.09 -0.04 1.89 1.60 2c1pA1 ILE 75 HG12 -0.68 0.05 -0.23 -0.04 1.49 0.58 2c1pA1 ILE 75 HG13 -0.35 -0.01 -0.34 -0.04 1.21 0.47 2c1pA1 ILE 75 HG23 -0.49 -0.05 -0.27 -0.04 0.93 0.08 2c1pA1 ILE 75 HD13 -0.27 -0.01 -0.14 -0.04 0.88 0.42 2c1pA1 SER 76 H -0.22 0.59 0.21 -0.55 8.46 8.49 2c1pA1 SER 76 HA -0.11 0.05 0.46 -0.75 4.49 4.14 2c1pA1 SER 76 HB2 -0.07 -0.01 0.04 -0.04 3.95 3.86 2c1pA1 SER 76 HB3 -0.09 0.07 0.11 -0.04 3.93 3.98 2c1pA1 ARG 77 H -0.17 0.06 -0.26 -0.55 8.46 7.55 2c1pA1 ARG 77 HA -0.08 0.22 0.09 -0.75 4.34 3.82 2c1pA1 ARG 77 HB2 -0.05 0.01 -0.12 -0.04 1.90 1.70 2c1pA1 ARG 77 HB3 -0.06 0.14 -0.22 -0.04 1.80 1.63 2c1pA1 ARG 77 HG2 -0.08 -0.11 -0.07 -0.04 1.67 1.36 2c1pA1 ARG 77 HG3 -0.07 -0.05 0.04 -0.04 1.67 1.55 2c1pA1 ARG 77 HD2 -0.03 0.02 -0.04 -0.04 3.22 3.12 2c1pA1 ARG 77 HD3 -0.04 0.05 -0.09 -0.04 3.22 3.10 2c1pA1 VAL 78 H -0.08 0.94 0.10 -0.55 8.24 8.65 2c1pA1 VAL 78 HA -0.10 -0.02 0.34 -0.75 4.13 3.60 2c1pA1 VAL 78 HB -0.04 0.08 0.05 -0.04 2.12 2.17 2c1pA1 VAL 78 HG13 0.01 -0.03 -0.33 -0.04 0.97 0.57 2c1pA1 VAL 78 HG23 -0.08 0.03 -0.10 -0.04 0.95 0.76 2c1pA1 GLU 79 H -0.00 0.15 0.21 -0.55 8.60 8.42 2c1pA1 GLU 79 HA 0.00 0.21 0.87 -0.75 4.29 4.61 2c1pA1 GLU 79 HB2 0.04 -0.10 0.05 -0.04 2.09 2.04 2c1pA1 GLU 79 HB3 0.02 -0.01 0.14 -0.04 1.99 2.10 2c1pA1 GLU 79 HG2 -0.02 0.16 -0.34 -0.04 2.34 2.10 2c1pA1 GLU 79 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 2c1pA1 ALA 80 H 0.02 0.21 0.15 -0.55 8.40 8.22 2c1pA1 ALA 80 HA 0.03 0.10 0.35 -0.75 4.34 4.07 2c1pA1 ALA 80 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 2c1pA1 GLU 81 H 0.05 0.02 -0.27 -0.55 8.60 7.85 2c1pA1 GLU 81 HA 0.05 0.15 0.42 -0.75 4.29 4.15 2c1pA1 GLU 81 HB2 0.07 -0.05 0.00 -0.04 2.09 2.07 2c1pA1 GLU 81 HB3 0.07 0.07 0.03 -0.04 1.99 2.12 2c1pA1 GLU 81 HG2 0.04 0.03 0.02 -0.04 2.34 2.38 2c1pA1 GLU 81 HG3 0.03 0.06 0.02 -0.04 2.34 2.41 2c1pA1 ASP 82 H 0.10 0.33 -0.38 -0.55 8.40 7.91 2c1pA1 ASP 82 HA 0.27 0.11 0.44 -0.75 4.63 4.70 2c1pA1 ASP 82 HB2 0.12 0.08 0.03 -0.04 2.71 2.89 2c1pA1 ASP 82 HB3 0.31 -0.00 0.01 -0.04 2.70 2.98 2c1pA1 LEU 83 H 0.09 0.27 -0.41 -0.55 8.37 7.78 2c1pA1 LEU 83 HA 0.14 -0.02 0.40 -0.75 4.35 4.11 2c1pA1 LEU 83 HB2 0.05 0.10 0.11 -0.04 1.64 1.86 2c1pA1 LEU 83 HB3 0.06 0.01 0.04 -0.04 1.64 1.70 2c1pA1 LEU 83 HG 0.06 -0.00 0.03 -0.04 1.64 1.68 2c1pA1 LEU 83 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.90 2c1pA1 LEU 83 HD23 0.07 -0.01 -0.21 -0.04 0.89 0.70 2c1pA1 GLY 84 H 0.09 0.19 0.30 -0.55 8.43 8.47 2c1pA1 GLY 84 HA2 0.01 -0.01 0.37 -0.51 4.01 3.86 2c1pA1 GLY 84 HA3 -0.06 0.17 0.61 -0.51 4.01 4.22 2c1pA1 ILE 85 H -0.10 0.57 0.25 -0.55 8.25 8.42 2c1pA1 ILE 85 HA -0.03 0.27 1.03 -0.75 4.18 4.69 2c1pA1 ILE 85 HB -0.02 -0.04 0.09 -0.04 1.89 1.88 2c1pA1 ILE 85 HG12 -0.01 0.02 -0.15 -0.04 1.49 1.31 2c1pA1 ILE 85 HG13 0.00 -0.02 -0.16 -0.04 1.21 0.99 2c1pA1 ILE 85 HG23 -0.38 -0.00 -0.24 -0.04 0.93 0.26 2c1pA1 ILE 85 HD13 0.05 0.00 -0.05 -0.04 0.88 0.84 2c1pA1 TYR 86 H 0.12 0.74 0.31 -0.55 8.29 8.91 2c1pA1 TYR 86 HA 0.13 0.35 1.12 -0.75 4.56 5.41 2c1pA1 TYR 86 HB2 0.10 0.01 0.13 -0.04 3.06 3.27 2c1pA1 TYR 86 HB3 0.29 -0.02 -0.05 -0.04 2.98 3.15 2c1pA1 TYR 86 HD2 0.10 0.05 -0.12 -0.04 7.15 7.13 2c1pA1 TYR 86 HE2 0.09 0.02 -0.13 -0.04 6.85 6.79 2c1pA1 TYR 87 H 0.41 0.62 0.33 -0.55 8.29 9.10 2c1pA1 TYR 87 HA 0.19 0.11 1.02 -0.75 4.56 5.12 2c1pA1 TYR 87 HB2 0.19 -0.08 -0.02 -0.04 3.06 3.11 2c1pA1 TYR 87 HB3 0.24 0.08 -0.05 -0.04 2.98 3.20 2c1pA1 TYR 87 HD2 0.07 0.09 -0.20 -0.04 7.15 7.06 2c1pA1 TYR 87 HE2 -0.02 0.10 -0.17 -0.04 6.85 6.72 2c1pA1 CYS 88 H 0.02 0.10 0.21 -0.55 8.50 8.28 2c1pA1 CYS 88 HA -0.69 0.42 1.05 -0.75 4.58 4.61 2c1pA1 CYS 88 HB2 -1.09 0.05 -0.00 -0.04 2.97 1.89 2c1pA1 CYS 88 HB3 -2.01 0.03 -0.08 -0.04 2.97 0.86 2c1pA1 VAL 89 H -0.43 0.49 0.29 -0.55 8.24 8.04 2c1pA1 VAL 89 HA -0.40 0.29 0.93 -0.75 4.13 4.20 2c1pA1 VAL 89 HB -0.93 0.02 -0.25 -0.04 2.12 0.92 2c1pA1 VAL 89 HG13 -0.26 -0.01 -0.15 -0.04 0.97 0.51 2c1pA1 VAL 89 HG23 -0.95 0.02 -0.30 -0.04 0.95 -0.32 2c1pA1 GLN 90 H -0.29 0.58 0.32 -0.55 8.47 8.54 2c1pA1 GLN 90 HA -0.19 0.32 1.17 -0.75 4.36 4.90 2c1pA1 GLN 90 HB2 -0.05 -0.04 0.17 -0.04 2.15 2.19 2c1pA1 GLN 90 HB3 -0.16 -0.01 0.03 -0.04 2.02 1.84 2c1pA1 GLN 90 HG2 -0.06 0.01 -0.01 -0.04 2.40 2.29 2c1pA1 GLN 90 HG3 -0.13 0.10 0.24 -0.04 2.39 2.55 2c1pA1 GLN 90 HE21 -0.01 0.53 -0.04 -0.04 6.97 7.41 2c1pA1 GLN 90 HE22 -0.08 0.00 0.16 -0.04 7.69 7.73 2c1pA1 GLY 91 H -0.03 0.50 0.24 -0.55 8.43 8.60 2c1pA1 GLY 91 HA2 -0.16 0.26 0.87 -0.51 4.01 4.47 2c1pA1 GLY 91 HA3 -0.14 -0.01 0.30 -0.51 4.01 3.65 2c1pA1 SER 92 H 0.02 0.09 0.08 -0.55 8.46 8.11 2c1pA1 SER 92 HA -0.18 0.11 0.73 -0.75 4.49 4.40 2c1pA1 SER 92 HB2 0.16 0.00 0.12 -0.04 3.95 4.19 2c1pA1 SER 92 HB3 -0.02 0.04 -0.01 -0.04 3.93 3.90 2c1pA1 HIS 93 H 0.11 0.05 -0.08 -0.55 8.41 7.94 2c1pA1 HIS 93 HA 0.02 0.17 0.85 -0.75 4.63 4.91 2c1pA1 HIS 93 HB2 -0.02 -0.03 -0.03 -0.04 3.26 3.14 2c1pA1 HIS 93 HB3 0.02 0.13 -0.09 -0.04 3.20 3.21 2c1pA1 HIS 93 HD2 0.02 -0.15 -0.11 -0.04 6.97 6.69 2c1pA1 HIS 93 HE1 0.06 -0.03 -0.08 -0.04 7.75 7.66 2c1pA1 PHE 94 H 0.18 0.14 0.07 -0.55 8.34 8.18 2c1pA1 PHE 94 HA -0.04 0.04 0.55 -0.75 4.62 4.42 2c1pA1 PHE 94 HB2 -0.06 -0.01 0.04 -0.04 3.15 3.07 2c1pA1 PHE 94 HB3 -0.02 0.00 0.10 -0.04 3.06 3.10 2c1pA1 PHE 94 HD2 -0.04 0.02 -0.18 -0.04 7.28 7.04 2c1pA1 PHE 94 HE2 -0.03 -0.01 -0.01 -0.04 7.38 7.29 2c1pA1 PHE 94 HZ -0.02 -0.01 0.01 -0.04 7.32 7.25 2c1pA1 PRO 95 HA -1.18 0.01 0.43 -0.51 4.44 3.18 2c1pA1 PRO 95 HB2 -0.44 0.12 0.06 -0.04 2.28 1.98 2c1pA1 PRO 95 HB3 -0.80 -0.05 0.09 -0.04 2.02 1.23 2c1pA1 PRO 95 HG2 -0.13 0.08 -0.00 -0.04 2.03 1.93 2c1pA1 PRO 95 HG3 -0.09 -0.00 0.06 -0.04 2.03 1.96 2c1pA1 PRO 95 HD2 -0.00 0.06 0.36 -0.04 3.68 4.06 2c1pA1 PRO 95 HD3 0.10 0.06 0.09 -0.04 3.65 3.86 2c1pA1 PRO 96 HA -0.18 0.17 0.63 -0.51 4.44 4.55 2c1pA1 PRO 96 HB2 -0.29 -0.03 -0.01 -0.04 2.28 1.91 2c1pA1 PRO 96 HB3 -0.22 -0.03 0.20 -0.04 2.02 1.94 2c1pA1 PRO 96 HG2 -0.19 0.01 0.09 -0.04 2.03 1.90 2c1pA1 PRO 96 HG3 -0.20 -0.00 0.07 -0.04 2.03 1.86 2c1pA1 PRO 96 HD2 -0.59 0.03 0.23 -0.04 3.68 3.31 2c1pA1 PRO 96 HD3 -0.35 0.10 0.15 -0.04 3.65 3.51 2c1pA1 THR 97 H -0.19 0.20 0.38 -0.55 8.28 8.12 2c1pA1 THR 97 HA 0.00 0.14 0.91 -0.75 4.39 4.68 2c1pA1 THR 97 HB -0.01 0.03 0.11 -0.04 4.32 4.41 2c1pA1 THR 97 HG23 -0.05 0.09 -0.14 -0.04 1.22 1.08 2c1pA1 PHE 98 H 0.27 0.17 0.20 -0.55 8.34 8.43 2c1pA1 PHE 98 HA -0.07 0.15 1.03 -0.75 4.62 4.98 2c1pA1 PHE 98 HB2 -0.05 0.01 0.07 -0.04 3.15 3.14 2c1pA1 PHE 98 HB3 0.00 0.06 0.09 -0.04 3.06 3.17 2c1pA1 PHE 98 HD2 -0.10 -0.01 -0.10 -0.04 7.28 7.03 2c1pA1 PHE 98 HE2 -0.11 -0.00 -0.14 -0.04 7.38 7.08 2c1pA1 PHE 98 HZ -0.10 -0.01 -0.12 -0.04 7.32 7.05 2c1pA1 GLY 99 H 0.13 0.51 0.34 -0.55 8.43 8.87 2c1pA1 GLY 99 HA2 0.06 0.23 0.50 -0.51 4.01 4.29 2c1pA1 GLY 99 HA3 0.07 -0.10 0.31 -0.51 4.01 3.78 2c1pA1 ALA 100 H 0.08 0.08 0.21 -0.55 8.40 8.22 2c1pA1 ALA 100 HA 0.12 0.11 0.44 -0.75 4.34 4.26 2c1pA1 ALA 100 HB3 0.04 0.01 0.17 -0.04 1.41 1.59 2c1pA1 GLY 101 H 0.07 -0.14 -0.32 -0.55 8.43 7.49 2c1pA1 GLY 101 HA2 -0.38 0.12 0.33 -0.51 4.01 3.56 2c1pA1 GLY 101 HA3 -0.42 0.18 0.68 -0.51 4.01 3.93 2c1pA1 THR 102 H -0.11 0.54 0.25 -0.55 8.28 8.41 2c1pA1 THR 102 HA 0.01 0.34 1.04 -0.75 4.39 5.02 2c1pA1 THR 102 HB 0.15 -0.11 0.14 -0.04 4.32 4.46 2c1pA1 THR 102 HG23 0.05 0.02 -0.29 -0.04 1.22 0.96 2c1pA1 LYS 103 H 0.00 0.67 0.29 -0.55 8.42 8.83 2c1pA1 LYS 103 HA 0.05 0.25 1.08 -0.75 4.32 4.95 2c1pA1 LYS 103 HB2 -0.00 -0.02 0.08 -0.04 1.87 1.89 2c1pA1 LYS 103 HB3 0.02 -0.06 0.17 -0.04 1.79 1.88 2c1pA1 LYS 103 HG2 0.07 0.13 -0.20 -0.04 1.46 1.41 2c1pA1 LYS 103 HG3 0.04 0.05 0.02 -0.04 1.46 1.53 2c1pA1 LYS 103 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 2c1pA1 LYS 103 HD3 0.06 -0.06 -0.04 -0.04 1.68 1.60 2c1pA1 LYS 103 HE2 0.09 0.09 0.00 -0.04 2.99 3.13 2c1pA1 LYS 103 HE3 0.06 -0.00 0.01 -0.04 2.99 3.02 2c1pA1 LEU 104 H 0.12 0.56 0.40 -0.55 8.37 8.91 2c1pA1 LEU 104 HA 0.08 0.24 0.85 -0.75 4.35 4.77 2c1pA1 LEU 104 HB2 0.15 -0.16 0.22 -0.04 1.64 1.81 2c1pA1 LEU 104 HB3 0.09 -0.01 -0.05 -0.04 1.64 1.63 2c1pA1 LEU 104 HG 0.28 0.03 -0.06 -0.04 1.64 1.85 2c1pA1 LEU 104 HD13 0.15 0.02 -0.20 -0.04 0.93 0.86 2c1pA1 LEU 104 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.73 2c1pA1 GLU 105 H 0.08 0.78 0.33 -0.55 8.60 9.25 2c1pA1 GLU 105 HA 0.10 0.14 0.84 -0.75 4.29 4.61 2c1pA1 GLU 105 HB2 0.26 0.04 0.04 -0.04 2.09 2.39 2c1pA1 GLU 105 HB3 0.18 0.00 -0.16 -0.04 1.99 1.97 2c1pA1 GLU 105 HG2 0.12 -0.05 -0.26 -0.04 2.34 2.10 2c1pA1 GLU 105 HG3 0.13 -0.03 -0.22 -0.04 2.34 2.18 2c1pA1 LEU 106 H 0.07 0.12 0.13 -0.55 8.37 8.14 2c1pA1 LEU 106 HA 0.04 0.19 0.68 -0.75 4.35 4.51 2c1pA1 LEU 106 HB2 -0.00 -0.04 0.12 -0.04 1.64 1.68 2c1pA1 LEU 106 HB3 -0.02 0.16 -0.02 -0.04 1.64 1.72 2c1pA1 LEU 106 HG -0.01 -0.01 0.04 -0.04 1.64 1.62 2c1pA1 LEU 106 HD13 0.02 -0.00 -0.15 -0.04 0.93 0.76 2c1pA1 LEU 106 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 2c1pA1 LYS 107 H 0.02 0.47 0.32 -0.55 8.42 8.66 2c1pA1 LYS 107 HA 0.10 0.08 0.65 -0.75 4.32 4.39 2c1pA1 LYS 107 HB2 0.06 -0.03 -0.11 -0.04 1.87 1.75 2c1pA1 LYS 107 HB3 0.00 -0.03 -0.02 -0.04 1.79 1.70 2c1pA1 LYS 107 HG2 -0.00 0.03 -0.13 -0.04 1.46 1.31 2c1pA1 LYS 107 HG3 0.12 -0.01 0.06 -0.04 1.46 1.58 2c1pA1 LYS 107 HD2 0.02 -0.02 -0.10 -0.04 1.69 1.55 2c1pA1 LYS 107 HD3 0.05 -0.01 -0.05 -0.04 1.68 1.62 2c1pA1 LYS 107 HE2 0.08 -0.03 -0.03 -0.04 2.99 2.97 2c1pA1 LYS 107 HE3 0.05 0.02 -0.21 -0.04 2.99 2.82 2c1pA1 ARG 108 H -0.41 0.30 0.21 -0.55 8.46 8.01 2c1pA1 ARG 108 HA -0.18 0.05 0.40 -0.75 4.34 3.85 2c1pA1 ARG 108 HB2 -0.25 -0.08 0.11 -0.04 1.90 1.65 2c1pA1 ARG 108 HB3 -0.27 0.09 -0.13 -0.04 1.80 1.45 2c1pA1 ARG 108 HG2 -0.81 0.08 -0.15 -0.04 1.67 0.76 2c1pA1 ARG 108 HG3 -1.59 -0.06 -0.25 -0.04 1.67 -0.27 2c1pA1 ARG 108 HD2 -0.19 0.18 -0.09 -0.04 3.22 3.09 2c1pA1 ARG 108 HD3 -0.15 -0.02 -0.31 -0.04 3.22 2.69 2c1pA1 ALA 109 H -0.13 0.11 0.09 -0.55 8.40 7.93 2c1pA1 ALA 109 HA 0.01 0.05 0.53 -0.75 4.34 4.17 2c1pA1 ALA 109 HB3 -0.00 0.01 0.08 -0.04 1.41 1.45 2c1pA1 ASP 110 H 0.11 0.03 0.14 -0.55 8.40 8.14 2c1pA1 ASP 110 HA 0.37 0.15 0.33 -0.75 4.63 4.73 2c1pA1 ASP 110 HB2 0.11 -0.06 0.12 -0.04 2.71 2.84 2c1pA1 ASP 110 HB3 0.17 0.03 0.03 -0.04 2.70 2.89 2c1pA1 ALA 111 H 0.35 0.55 0.35 -0.55 8.40 9.10 2c1pA1 ALA 111 HA 0.13 0.08 0.88 -0.75 4.34 4.68 2c1pA1 ALA 111 HB3 0.15 0.02 -0.02 -0.04 1.41 1.52 2c1pA1 ALA 112 H 0.11 0.10 0.14 -0.55 8.40 8.20 2c1pA1 ALA 112 HA 0.07 0.01 0.48 -0.75 4.34 4.14 2c1pA1 ALA 112 HB3 0.06 0.01 0.09 -0.04 1.41 1.53 2c1pA1 PRO 113 HA 0.17 0.38 0.41 -0.51 4.44 4.89 2c1pA1 PRO 113 HB2 0.01 -0.07 -0.22 -0.04 2.28 1.96 2c1pA1 PRO 113 HB3 -0.07 0.03 -0.16 -0.04 2.02 1.78 2c1pA1 PRO 113 HG2 -0.12 0.01 -0.05 -0.04 2.03 1.82 2c1pA1 PRO 113 HG3 -0.38 0.00 -0.08 -0.04 2.03 1.53 2c1pA1 PRO 113 HD2 -0.11 0.04 0.16 -0.04 3.68 3.73 2c1pA1 PRO 113 HD3 -0.58 0.12 0.12 -0.04 3.65 3.27 2c1pA1 THR 114 H 0.12 0.47 0.23 -0.55 8.28 8.54 2c1pA1 THR 114 HA 0.04 0.13 0.76 -0.75 4.39 4.57 2c1pA1 THR 114 HB 0.08 -0.10 0.19 -0.04 4.32 4.45 2c1pA1 THR 114 HG23 0.05 -0.00 -0.09 -0.04 1.22 1.13 2c1pA1 VAL 115 H 0.02 0.21 0.08 -0.55 8.24 8.00 2c1pA1 VAL 115 HA 0.06 0.43 1.14 -0.75 4.13 5.01 2c1pA1 VAL 115 HB -0.03 0.01 -0.05 -0.04 2.12 2.01 2c1pA1 VAL 115 HG13 -0.08 0.01 -0.21 -0.04 0.97 0.65 2c1pA1 VAL 115 HG23 -0.04 0.01 -0.24 -0.04 0.95 0.64 2c1pA1 SER 116 H 0.10 0.59 0.39 -0.55 8.46 9.00 2c1pA1 SER 116 HA -0.10 0.16 0.89 -0.75 4.49 4.69 2c1pA1 SER 116 HB2 0.42 -0.09 0.08 -0.04 3.95 4.32 2c1pA1 SER 116 HB3 -0.14 0.04 0.02 -0.04 3.93 3.81 2c1pA1 ILE 117 H -0.32 0.22 0.17 -0.55 8.25 7.77 2c1pA1 ILE 117 HA -0.05 0.31 1.20 -0.75 4.18 4.88 2c1pA1 ILE 117 HB -0.02 -0.02 -0.11 -0.04 1.89 1.70 2c1pA1 ILE 117 HG12 0.49 0.01 -0.33 -0.04 1.49 1.61 2c1pA1 ILE 117 HG13 0.37 0.06 -0.08 -0.04 1.21 1.53 2c1pA1 ILE 117 HG23 0.08 -0.02 -0.23 -0.04 0.93 0.72 2c1pA1 ILE 117 HD13 0.31 -0.03 -0.21 -0.04 0.88 0.91 2c1pA1 PHE 118 H 0.23 0.67 0.32 -0.55 8.34 9.01 2c1pA1 PHE 118 HA -0.10 0.21 0.99 -0.75 4.62 4.97 2c1pA1 PHE 118 HB2 -0.07 -0.11 0.10 -0.04 3.15 3.04 2c1pA1 PHE 118 HB3 -0.07 0.07 0.03 -0.04 3.06 3.05 2c1pA1 PHE 118 HD2 -0.08 0.10 -0.12 -0.04 7.28 7.14 2c1pA1 PHE 118 HE2 0.15 -0.02 -0.13 -0.04 7.38 7.34 2c1pA1 PHE 118 HZ 0.21 -0.02 -0.10 -0.04 7.32 7.37 2c1pA1 PRO 119 HA -0.28 0.07 0.52 -0.51 4.44 4.24 2c1pA1 PRO 119 HB2 -0.35 0.11 0.04 -0.04 2.28 2.04 2c1pA1 PRO 119 HB3 -1.63 -0.00 0.04 -0.04 2.02 0.38 2c1pA1 PRO 119 HG2 -0.23 0.02 0.03 -0.04 2.03 1.81 2c1pA1 PRO 119 HG3 -0.42 0.05 0.04 -0.04 2.03 1.66 2c1pA1 PRO 119 HD2 -0.17 0.07 0.25 -0.04 3.68 3.80 2c1pA1 PRO 119 HD3 -0.73 0.14 0.08 -0.04 3.65 3.10 2c1pA1 PRO 120 HA -0.18 0.12 0.48 -0.51 4.44 4.35 2c1pA1 PRO 120 HB2 -0.38 0.04 -0.06 -0.04 2.28 1.84 2c1pA1 PRO 120 HB3 -0.32 -0.12 0.11 -0.04 2.02 1.65 2c1pA1 PRO 120 HG2 -1.52 0.06 -0.06 -0.04 2.03 0.47 2c1pA1 PRO 120 HG3 -0.51 0.03 -0.33 -0.04 2.03 1.18 2c1pA1 PRO 120 HD2 -0.40 0.12 0.11 -0.04 3.68 3.46 2c1pA1 PRO 120 HD3 -0.25 0.10 0.12 -0.04 3.65 3.59 2c1pA1 SER 121 H -0.11 0.04 0.21 -0.55 8.46 8.04 2c1pA1 SER 121 HA -0.07 0.26 0.70 -0.75 4.49 4.63 2c1pA1 SER 121 HB2 -0.05 -0.01 0.15 -0.04 3.95 4.01 2c1pA1 SER 121 HB3 -0.06 0.16 0.13 -0.04 3.93 4.11 2c1pA1 SER 122 H -0.04 0.24 0.17 -0.55 8.46 8.29 2c1pA1 SER 122 HA -0.03 0.14 0.37 -0.75 4.49 4.22 2c1pA1 SER 122 HB2 -0.01 0.05 0.06 -0.04 3.95 4.00 2c1pA1 SER 122 HB3 -0.02 0.09 0.12 -0.04 3.93 4.08 2c1pA1 GLU 123 H -0.03 0.05 -0.27 -0.55 8.60 7.79 2c1pA1 GLU 123 HA -0.02 0.14 0.44 -0.75 4.29 4.09 2c1pA1 GLU 123 HB2 -0.03 -0.05 0.06 -0.04 2.09 2.02 2c1pA1 GLU 123 HB3 -0.03 0.06 -0.01 -0.04 1.99 1.97 2c1pA1 GLU 123 HG2 -0.02 0.06 0.01 -0.04 2.34 2.35 2c1pA1 GLU 123 HG3 -0.02 0.03 0.01 -0.04 2.34 2.32 2c1pA1 GLN 124 H -0.05 0.07 -0.18 -0.55 8.47 7.76 2c1pA1 GLN 124 HA -0.04 0.08 0.41 -0.75 4.36 4.05 2c1pA1 GLN 124 HB2 -0.07 -0.05 0.09 -0.04 2.15 2.09 2c1pA1 GLN 124 HB3 -0.09 0.09 0.08 -0.04 2.02 2.05 2c1pA1 GLN 124 HG2 -0.07 0.05 -0.28 -0.04 2.40 2.06 2c1pA1 GLN 124 HG3 -0.06 0.01 -0.02 -0.04 2.39 2.28 2c1pA1 GLN 124 HE21 -0.09 0.02 -0.13 -0.04 6.97 6.74 2c1pA1 GLN 124 HE22 -0.07 0.04 -0.14 -0.04 7.69 7.48 2c1pA1 LEU 125 H -0.06 0.45 -0.18 -0.55 8.37 8.03 2c1pA1 LEU 125 HA -0.05 0.24 0.45 -0.75 4.35 4.23 2c1pA1 LEU 125 HB2 -0.03 0.01 0.07 -0.04 1.64 1.65 2c1pA1 LEU 125 HB3 -0.01 -0.02 -0.01 -0.04 1.64 1.56 2c1pA1 LEU 125 HG -0.13 -0.01 -0.09 -0.04 1.64 1.37 2c1pA1 LEU 125 HD13 -0.02 -0.01 -0.16 -0.04 0.93 0.70 2c1pA1 LEU 125 HD23 -0.10 0.04 -0.04 -0.04 0.89 0.74 2c1pA1 THR 126 H -0.03 0.33 -0.43 -0.55 8.28 7.61 2c1pA1 THR 126 HA -0.01 0.05 0.47 -0.75 4.39 4.15 2c1pA1 THR 126 HB -0.02 0.17 0.17 -0.04 4.32 4.60 2c1pA1 THR 126 HG23 -0.01 -0.03 -0.03 -0.04 1.22 1.12 2c1pA1 SER 127 H -0.03 0.26 -0.30 -0.55 8.46 7.84 2c1pA1 SER 127 HA -0.01 0.09 0.54 -0.75 4.49 4.36 2c1pA1 SER 127 HB2 -0.03 0.05 0.16 -0.04 3.95 4.09 2c1pA1 SER 127 HB3 -0.02 -0.05 0.16 -0.04 3.93 3.98 2c1pA1 GLY 128 H -0.02 0.33 -0.83 -0.55 8.43 7.37 2c1pA1 GLY 128 HA2 -0.01 0.03 0.33 -0.51 4.01 3.85 2c1pA1 GLY 128 HA3 -0.01 0.08 0.58 -0.51 4.01 4.15 2c1pA1 GLY 129 H -0.04 0.36 -0.18 -0.55 8.43 8.02 2c1pA1 GLY 129 HA2 -0.03 0.11 0.90 -0.51 4.01 4.47 2c1pA1 GLY 129 HA3 -0.05 -0.01 0.22 -0.51 4.01 3.66 2c1pA1 ALA 130 H -0.09 0.54 0.07 -0.55 8.40 8.38 2c1pA1 ALA 130 HA -0.24 0.04 0.62 -0.75 4.34 4.01 2c1pA1 ALA 130 HB3 -0.34 0.03 -0.19 -0.04 1.41 0.87 2c1pA1 SER 131 H -0.17 0.09 0.06 -0.55 8.46 7.89 2c1pA1 SER 131 HA -0.16 0.28 0.93 -0.75 4.49 4.78 2c1pA1 SER 131 HB2 -0.10 -0.06 0.06 -0.04 3.95 3.80 2c1pA1 SER 131 HB3 -0.10 0.04 -0.17 -0.04 3.93 3.66 2c1pA1 VAL 132 H -0.25 0.75 0.29 -0.55 8.24 8.48 2c1pA1 VAL 132 HA -0.02 0.29 0.89 -0.75 4.13 4.53 2c1pA1 VAL 132 HB -0.46 -0.07 0.16 -0.04 2.12 1.71 2c1pA1 VAL 132 HG13 0.49 0.01 -0.14 -0.04 0.97 1.28 2c1pA1 VAL 132 HG23 -0.15 0.02 -0.08 -0.04 0.95 0.70 2c1pA1 VAL 133 H 0.13 0.50 0.26 -0.55 8.24 8.58 2c1pA1 VAL 133 HA 0.13 0.28 1.17 -0.75 4.13 4.95 2c1pA1 VAL 133 HB -0.07 -0.00 0.05 -0.04 2.12 2.06 2c1pA1 VAL 133 HG13 -0.60 -0.01 -0.17 -0.04 0.97 0.15 2c1pA1 VAL 133 HG23 -0.07 0.00 -0.23 -0.04 0.95 0.61 2c1pA1 CYS 134 H 0.10 0.57 0.38 -0.55 8.50 9.01 2c1pA1 CYS 134 HA 0.02 0.36 1.15 -0.75 4.58 5.36 2c1pA1 CYS 134 HB2 -0.29 -0.02 -0.08 -0.04 2.97 2.53 2c1pA1 CYS 134 HB3 -0.15 -0.04 0.11 -0.04 2.97 2.85 2c1pA1 PHE 135 H 0.14 0.63 0.37 -0.55 8.34 8.92 2c1pA1 PHE 135 HA 0.08 0.29 1.16 -0.75 4.62 5.39 2c1pA1 PHE 135 HB2 0.21 -0.02 0.16 -0.04 3.15 3.46 2c1pA1 PHE 135 HB3 0.11 -0.01 0.00 -0.04 3.06 3.12 2c1pA1 PHE 135 HD2 0.17 0.06 -0.01 -0.04 7.28 7.46 2c1pA1 PHE 135 HE2 -0.23 -0.01 -0.09 -0.04 7.38 7.01 2c1pA1 PHE 135 HZ -0.11 -0.01 -0.10 -0.04 7.32 7.06 2c1pA1 LEU 136 H 0.23 0.68 0.26 -0.55 8.37 9.00 2c1pA1 LEU 136 HA 0.11 0.21 0.71 -0.75 4.35 4.63 2c1pA1 LEU 136 HB2 0.13 -0.05 0.11 -0.04 1.64 1.80 2c1pA1 LEU 136 HB3 -0.05 0.02 -0.08 -0.04 1.64 1.50 2c1pA1 LEU 136 HG -0.03 0.06 -0.44 -0.04 1.64 1.19 2c1pA1 LEU 136 HD13 -0.04 0.00 -0.28 -0.04 0.93 0.58 2c1pA1 LEU 136 HD23 -0.16 0.00 -0.22 -0.04 0.89 0.48 2c1pA1 ASN 137 H 0.16 0.77 0.20 -0.55 8.53 9.12 2c1pA1 ASN 137 HA 0.17 0.13 1.34 -0.75 4.76 5.65 2c1pA1 ASN 137 HB2 0.08 0.08 0.09 -0.04 2.88 3.09 2c1pA1 ASN 137 HB3 0.04 -0.02 0.01 -0.04 2.79 2.77 2c1pA1 ASN 137 HD21 -0.09 -0.02 -0.08 -0.04 7.03 6.80 2c1pA1 ASN 137 HD22 0.03 0.04 -0.05 -0.04 7.74 7.71 2c1pA1 ASN 138 H -0.02 0.04 0.12 -0.55 8.53 8.12 2c1pA1 ASN 138 HA -0.07 -0.04 0.27 -0.75 4.76 4.16 2c1pA1 ASN 138 HB2 0.04 0.13 0.03 -0.04 2.88 3.04 2c1pA1 ASN 138 HB3 0.01 -0.00 0.10 -0.04 2.79 2.85 2c1pA1 ASN 138 HD21 -0.03 -0.03 -0.04 -0.04 7.03 6.89 2c1pA1 ASN 138 HD22 -0.03 -0.02 -0.04 -0.04 7.74 7.61 2c1pA1 PHE 139 H -0.43 0.62 0.15 -0.55 8.34 8.13 2c1pA1 PHE 139 HA 0.06 0.36 0.71 -0.75 4.62 5.00 2c1pA1 PHE 139 HB2 -0.34 0.06 0.01 -0.04 3.15 2.84 2c1pA1 PHE 139 HB3 -0.12 -0.09 -0.34 -0.04 3.06 2.47 2c1pA1 PHE 139 HD2 0.05 0.08 -0.42 -0.04 7.28 6.95 2c1pA1 PHE 139 HE2 0.08 0.10 -0.13 -0.04 7.38 7.39 2c1pA1 PHE 139 HZ 0.26 -0.02 -0.22 -0.04 7.32 7.30 2c1pA1 TYR 140 H 0.45 0.60 0.30 -0.55 8.29 9.09 2c1pA1 TYR 140 HA 0.38 -0.04 0.38 -0.75 4.56 4.53 2c1pA1 TYR 140 HB2 0.15 0.08 -0.21 -0.04 3.06 3.04 2c1pA1 TYR 140 HB3 0.16 0.05 -0.02 -0.04 2.98 3.12 2c1pA1 TYR 140 HD2 0.18 0.03 -0.24 -0.04 7.15 7.08 2c1pA1 TYR 140 HE2 0.15 0.04 0.01 -0.04 6.85 7.01 2c1pA1 PRO 141 HA -1.47 0.15 0.32 -0.51 4.44 2.93 2c1pA1 PRO 141 HB2 -0.31 -0.12 0.12 -0.04 2.28 1.94 2c1pA1 PRO 141 HB3 -0.49 0.09 0.13 -0.04 2.02 1.71 2c1pA1 PRO 141 HG2 -0.16 0.05 0.02 -0.04 2.03 1.90 2c1pA1 PRO 141 HG3 -0.13 0.05 0.10 -0.04 2.03 2.00 2c1pA1 PRO 141 HD2 -0.08 0.08 0.38 -0.04 3.68 4.02 2c1pA1 PRO 141 HD3 0.04 0.10 0.20 -0.04 3.65 3.95 2c1pA1 LYS 142 H -0.44 0.14 0.09 -0.55 8.42 7.65 2c1pA1 LYS 142 HA -0.22 0.12 0.30 -0.75 4.32 3.76 2c1pA1 LYS 142 HB2 -1.50 0.02 0.06 -0.04 1.87 0.42 2c1pA1 LYS 142 HB3 -0.44 -0.03 0.05 -0.04 1.79 1.32 2c1pA1 LYS 142 HG2 -0.33 -0.00 -0.14 -0.04 1.46 0.94 2c1pA1 LYS 142 HG3 -0.69 0.02 0.02 -0.04 1.46 0.77 2c1pA1 LYS 142 HD2 -0.47 0.00 -0.03 -0.04 1.69 1.15 2c1pA1 LYS 142 HD3 -0.31 -0.02 -0.05 -0.04 1.68 1.25 2c1pA1 LYS 142 HE2 -0.20 0.02 -0.03 -0.04 2.99 2.73 2c1pA1 LYS 142 HE3 -0.37 -0.01 -0.05 -0.04 2.99 2.51 2c1pA1 ASP 143 H -0.12 -0.03 -0.26 -0.55 8.40 7.45 2c1pA1 ASP 143 HA -0.05 0.05 0.42 -0.75 4.63 4.29 2c1pA1 ASP 143 HB2 -0.09 -0.03 0.07 -0.04 2.71 2.62 2c1pA1 ASP 143 HB3 -0.09 -0.03 0.09 -0.04 2.70 2.62 2c1pA1 ILE 144 H 0.04 0.25 0.25 -0.55 8.25 8.24 2c1pA1 ILE 144 HA 0.03 0.19 0.78 -0.75 4.18 4.42 2c1pA1 ILE 144 HB -0.32 0.09 -0.29 -0.04 1.89 1.33 2c1pA1 ILE 144 HG12 -0.16 -0.07 -0.27 -0.04 1.49 0.95 2c1pA1 ILE 144 HG13 -0.14 0.09 -0.04 -0.04 1.21 1.08 2c1pA1 ILE 144 HG23 0.09 -0.01 -0.09 -0.04 0.93 0.88 2c1pA1 ILE 144 HD13 -0.83 -0.01 -0.16 -0.04 0.88 -0.16 2c1pA1 ASN 145 H -0.02 0.65 0.26 -0.55 8.53 8.88 2c1pA1 ASN 145 HA 0.03 0.16 0.95 -0.75 4.76 5.15 2c1pA1 ASN 145 HB2 -0.00 -0.01 -0.00 -0.04 2.88 2.83 2c1pA1 ASN 145 HB3 -0.02 -0.04 0.22 -0.04 2.79 2.91 2c1pA1 ASN 145 HD21 0.00 0.00 -0.07 -0.04 7.03 6.92 2c1pA1 ASN 145 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.64 2c1pA1 VAL 146 H 0.04 0.22 0.10 -0.55 8.24 8.04 2c1pA1 VAL 146 HA -0.11 0.33 1.07 -0.75 4.13 4.66 2c1pA1 VAL 146 HB -0.03 -0.02 0.02 -0.04 2.12 2.05 2c1pA1 VAL 146 HG13 -0.29 -0.01 -0.28 -0.04 0.97 0.35 2c1pA1 VAL 146 HG23 -0.08 -0.01 -0.26 -0.04 0.95 0.56 2c1pA1 LYS 147 H -0.16 0.87 0.36 -0.55 8.42 8.94 2c1pA1 LYS 147 HA 0.01 0.15 0.89 -0.75 4.32 4.61 2c1pA1 LYS 147 HB2 -0.05 0.02 -0.01 -0.04 1.87 1.79 2c1pA1 LYS 147 HB3 0.00 0.00 -0.10 -0.04 1.79 1.66 2c1pA1 LYS 147 HG2 0.02 0.03 -0.09 -0.04 1.46 1.37 2c1pA1 LYS 147 HG3 -0.01 -0.03 -0.43 -0.04 1.46 0.94 2c1pA1 LYS 147 HD2 -0.02 0.01 -0.13 -0.04 1.69 1.51 2c1pA1 LYS 147 HD3 -0.00 -0.02 -0.09 -0.04 1.68 1.53 2c1pA1 LYS 147 HE2 -0.00 -0.01 -0.12 -0.04 2.99 2.82 2c1pA1 LYS 147 HE3 -0.00 -0.01 -0.08 -0.04 2.99 2.86 2c1pA1 TRP 148 H 0.23 0.22 0.16 -0.55 7.97 8.03 2c1pA1 TRP 148 HA -0.02 0.31 0.95 -0.75 4.62 5.11 2c1pA1 TRP 148 HB2 -0.01 0.14 0.25 -0.04 3.23 3.57 2c1pA1 TRP 148 HB3 -0.01 -0.02 0.02 -0.04 3.23 3.19 2c1pA1 TRP 148 HD1 0.00 0.01 -0.08 -0.04 7.22 7.11 2c1pA1 TRP 148 HE1 -0.02 -0.07 -0.25 -0.04 10.20 9.81 2c1pA1 TRP 148 HE3 0.06 0.02 -0.13 -0.04 7.59 7.50 2c1pA1 TRP 148 HZ2 -0.03 0.26 -0.12 -0.04 7.44 7.51 2c1pA1 TRP 148 HZ3 0.13 -0.02 -0.27 -0.04 7.13 6.92 2c1pA1 TRP 148 HH2 0.04 -0.03 -0.58 -0.04 7.19 6.58 2c1pA1 LYS 149 H 0.05 0.63 0.21 -0.55 8.42 8.77 2c1pA1 LYS 149 HA -0.00 0.26 0.68 -0.75 4.32 4.50 2c1pA1 LYS 149 HB2 -0.04 -0.01 -0.04 -0.04 1.87 1.74 2c1pA1 LYS 149 HB3 -0.05 -0.09 -0.31 -0.04 1.79 1.30 2c1pA1 LYS 149 HG2 -0.02 0.01 -0.38 -0.04 1.46 1.02 2c1pA1 LYS 149 HG3 -0.02 -0.03 -0.47 -0.04 1.46 0.89 2c1pA1 LYS 149 HD2 -0.04 -0.01 -0.18 -0.04 1.69 1.41 2c1pA1 LYS 149 HD3 -0.04 -0.01 -0.17 -0.04 1.68 1.42 2c1pA1 LYS 149 HE2 -0.03 -0.00 -0.09 -0.04 2.99 2.82 2c1pA1 LYS 149 HE3 -0.02 0.08 -0.09 -0.04 2.99 2.92 2c1pA1 ILE 150 H -0.11 0.74 0.15 -0.55 8.25 8.48 2c1pA1 ILE 150 HA -0.36 0.27 0.99 -0.75 4.18 4.33 2c1pA1 ILE 150 HB -0.36 0.04 0.16 -0.04 1.89 1.69 2c1pA1 ILE 150 HG12 -0.46 0.01 -0.05 -0.04 1.49 0.95 2c1pA1 ILE 150 HG13 -0.10 -0.05 -0.18 -0.04 1.21 0.84 2c1pA1 ILE 150 HG23 -0.86 0.00 -0.10 -0.04 0.93 -0.06 2c1pA1 ILE 150 HD13 -0.18 0.00 -0.06 -0.04 0.88 0.61 2c1pA1 ASP 151 H -0.22 0.64 0.26 -0.55 8.40 8.54 2c1pA1 ASP 151 HA -0.10 -0.02 0.37 -0.75 4.63 4.12 2c1pA1 ASP 151 HB2 -0.12 0.21 -0.05 -0.04 2.71 2.71 2c1pA1 ASP 151 HB3 -0.06 0.03 0.28 -0.04 2.70 2.90 2c1pA1 GLY 152 H -0.09 0.09 -0.53 -0.55 8.43 7.35 2c1pA1 GLY 152 HA2 -0.05 -0.02 0.21 -0.51 4.01 3.64 2c1pA1 GLY 152 HA3 -0.05 0.21 0.69 -0.51 4.01 4.36 2c1pA1 SER 153 H -0.09 0.45 -0.35 -0.55 8.46 7.92 2c1pA1 SER 153 HA -0.04 0.17 0.96 -0.75 4.49 4.83 2c1pA1 SER 153 HB2 -0.04 0.07 -0.03 -0.04 3.95 3.90 2c1pA1 SER 153 HB3 -0.04 -0.01 -0.01 -0.04 3.93 3.84 2c1pA1 GLU 154 H -0.02 0.12 0.14 -0.55 8.60 8.30 2c1pA1 GLU 154 HA 0.02 0.34 0.71 -0.75 4.29 4.60 2c1pA1 GLU 154 HB2 0.01 -0.01 0.02 -0.04 2.09 2.07 2c1pA1 GLU 154 HB3 0.01 -0.05 0.14 -0.04 1.99 2.05 2c1pA1 GLU 154 HG2 0.03 -0.07 -0.31 -0.04 2.34 1.95 2c1pA1 GLU 154 HG3 0.07 0.13 -0.10 -0.04 2.34 2.39 2c1pA1 ARG 155 H 0.06 0.54 0.38 -0.55 8.46 8.89 2c1pA1 ARG 155 HA -0.01 0.13 0.85 -0.75 4.34 4.57 2c1pA1 ARG 155 HB2 -0.05 0.00 0.08 -0.04 1.90 1.90 2c1pA1 ARG 155 HB3 -0.04 -0.07 0.01 -0.04 1.80 1.66 2c1pA1 ARG 155 HG2 -0.06 0.00 -0.00 -0.04 1.67 1.57 2c1pA1 ARG 155 HG3 -0.11 0.07 -0.28 -0.04 1.67 1.31 2c1pA1 ARG 155 HD2 -0.33 -0.02 -0.02 -0.04 3.22 2.81 2c1pA1 ARG 155 HD3 -0.12 -0.02 -0.02 -0.04 3.22 3.02 2c1pA1 GLN 156 H 0.01 0.16 -0.01 -0.55 8.47 8.09 2c1pA1 GLN 156 HA 0.04 0.18 0.66 -0.75 4.36 4.49 2c1pA1 GLN 156 HB2 0.06 0.02 -0.29 -0.04 2.15 1.89 2c1pA1 GLN 156 HB3 0.04 0.00 0.12 -0.04 2.02 2.14 2c1pA1 GLN 156 HG2 0.10 0.03 0.05 -0.04 2.40 2.54 2c1pA1 GLN 156 HG3 0.08 0.01 0.01 -0.04 2.39 2.45 2c1pA1 GLN 156 HE21 0.04 -0.02 0.08 -0.04 6.97 7.02 2c1pA1 GLN 156 HE22 0.05 0.02 0.06 -0.04 7.69 7.77 2c1pA1 ASN 157 H -0.02 0.22 -0.10 -0.55 8.53 8.08 2c1pA1 ASN 157 HA 0.00 0.16 0.99 -0.75 4.76 5.16 2c1pA1 ASN 157 HB2 0.00 -0.02 0.01 -0.04 2.88 2.83 2c1pA1 ASN 157 HB3 -0.00 0.01 0.18 -0.04 2.79 2.94 2c1pA1 ASN 157 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.94 2c1pA1 ASN 157 HD22 0.01 -0.00 0.03 -0.04 7.74 7.73 2c1pA1 GLY 158 H -0.01 0.14 0.03 -0.55 8.43 8.04 2c1pA1 GLY 158 HA2 -0.02 -0.02 0.42 -0.51 4.01 3.88 2c1pA1 GLY 158 HA3 -0.04 0.30 0.81 -0.51 4.01 4.57 2c1pA1 VAL 159 H -0.01 0.21 0.18 -0.55 8.24 8.07 2c1pA1 VAL 159 HA -0.07 0.35 0.93 -0.75 4.13 4.58 2c1pA1 VAL 159 HB 0.04 -0.04 -0.01 -0.04 2.12 2.07 2c1pA1 VAL 159 HG13 0.12 -0.01 -0.20 -0.04 0.97 0.83 2c1pA1 VAL 159 HG23 -0.04 -0.02 -0.34 -0.04 0.95 0.51 2c1pA1 LEU 160 H -0.01 0.53 0.27 -0.55 8.37 8.61 2c1pA1 LEU 160 HA 0.02 0.15 0.90 -0.75 4.35 4.66 2c1pA1 LEU 160 HB2 -0.01 0.01 -0.10 -0.04 1.64 1.50 2c1pA1 LEU 160 HB3 -0.02 -0.03 0.14 -0.04 1.64 1.69 2c1pA1 LEU 160 HG 0.01 0.05 0.01 -0.04 1.64 1.67 2c1pA1 LEU 160 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 2c1pA1 LEU 160 HD23 -0.01 -0.00 -0.40 -0.04 0.89 0.44 2c1pA1 ASN 161 H -0.01 0.21 0.18 -0.55 8.53 8.36 2c1pA1 ASN 161 HA -0.23 0.35 1.21 -0.75 4.76 5.33 2c1pA1 ASN 161 HB2 -0.21 -0.03 0.11 -0.04 2.88 2.71 2c1pA1 ASN 161 HB3 -1.19 0.05 0.03 -0.04 2.79 1.64 2c1pA1 ASN 161 HD21 0.12 0.02 -0.05 -0.04 7.03 7.08 2c1pA1 ASN 161 HD22 0.18 0.01 -0.01 -0.04 7.74 7.88 2c1pA1 SER 162 H -0.44 0.61 0.39 -0.55 8.46 8.48 2c1pA1 SER 162 HA 0.00 0.15 0.88 -0.75 4.49 4.77 2c1pA1 SER 162 HB2 -0.01 0.03 -0.14 -0.04 3.95 3.79 2c1pA1 SER 162 HB3 -0.04 -0.05 0.04 -0.04 3.93 3.84 2c1pA1 TRP 163 H 0.44 0.22 0.19 -0.55 7.97 8.28 2c1pA1 TRP 163 HA 0.12 0.20 1.15 -0.75 4.62 5.33 2c1pA1 TRP 163 HB2 0.08 -0.04 0.11 -0.04 3.23 3.35 2c1pA1 TRP 163 HB3 0.11 0.14 0.08 -0.04 3.23 3.52 2c1pA1 TRP 163 HD1 0.20 0.06 -0.01 -0.04 7.22 7.43 2c1pA1 TRP 163 HE1 0.11 0.03 -0.03 -0.04 10.20 10.27 2c1pA1 TRP 163 HE3 0.07 -0.03 -0.01 -0.04 7.59 7.58 2c1pA1 TRP 163 HZ2 0.06 0.02 -0.02 -0.04 7.44 7.46 2c1pA1 TRP 163 HZ3 0.06 0.05 -0.03 -0.04 7.13 7.17 2c1pA1 TRP 163 HH2 0.06 -0.00 -0.01 -0.04 7.19 7.19 2c1pA1 THR 164 H 0.22 0.37 0.26 -0.55 8.28 8.58 2c1pA1 THR 164 HA 0.12 0.07 0.56 -0.75 4.39 4.37 2c1pA1 THR 164 HB 0.04 0.03 0.14 -0.04 4.32 4.49 2c1pA1 THR 164 HG23 0.04 -0.01 -0.03 -0.04 1.22 1.18 2c1pA1 ASP 165 H 0.06 0.05 0.15 -0.55 8.40 8.12 2c1pA1 ASP 165 HA 0.12 0.10 0.56 -0.75 4.63 4.66 2c1pA1 ASP 165 HB2 0.02 -0.04 0.05 -0.04 2.71 2.70 2c1pA1 ASP 165 HB3 0.03 0.06 0.07 -0.04 2.70 2.82 2c1pA1 GLN 166 H 0.02 0.09 0.11 -0.55 8.47 8.14 2c1pA1 GLN 166 HA -0.72 0.16 0.30 -0.75 4.36 3.34 2c1pA1 GLN 166 HB2 -0.30 -0.01 0.08 -0.04 2.15 1.88 2c1pA1 GLN 166 HB3 -0.11 -0.05 0.08 -0.04 2.02 1.90 2c1pA1 GLN 166 HG2 -0.21 0.05 -0.20 -0.04 2.40 1.99 2c1pA1 GLN 166 HG3 -0.61 0.14 -0.22 -0.04 2.39 1.65 2c1pA1 GLN 166 HE21 0.16 0.57 0.15 -0.04 6.97 7.80 2c1pA1 GLN 166 HE22 0.06 0.36 0.06 -0.04 7.69 8.13 2c1pA1 ASP 167 H -0.27 0.63 0.23 -0.55 8.40 8.45 2c1pA1 ASP 167 HA -0.08 0.06 0.44 -0.75 4.63 4.30 2c1pA1 ASP 167 HB2 -0.11 0.16 0.13 -0.04 2.71 2.85 2c1pA1 ASP 167 HB3 -0.11 -0.26 0.16 -0.04 2.70 2.45 2c1pA1 SER 168 H -0.05 0.14 0.20 -0.55 8.46 8.21 2c1pA1 SER 168 HA -0.04 0.16 0.38 -0.75 4.49 4.24 2c1pA1 SER 168 HB2 -0.02 0.04 0.12 -0.04 3.95 4.04 2c1pA1 SER 168 HB3 -0.02 0.04 0.14 -0.04 3.93 4.04 2c1pA1 LYS 169 H -0.05 -0.10 -0.27 -0.55 8.42 7.45 2c1pA1 LYS 169 HA -0.03 0.29 0.96 -0.75 4.32 4.79 2c1pA1 LYS 169 HB2 -0.03 -0.09 0.08 -0.04 1.87 1.79 2c1pA1 LYS 169 HB3 -0.03 0.06 -0.04 -0.04 1.79 1.74 2c1pA1 LYS 169 HG2 -0.03 -0.08 -0.14 -0.04 1.46 1.18 2c1pA1 LYS 169 HG3 -0.02 0.01 -0.02 -0.04 1.46 1.39 2c1pA1 LYS 169 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 2c1pA1 LYS 169 HD3 -0.02 0.10 -0.04 -0.04 1.68 1.68 2c1pA1 LYS 169 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.88 2c1pA1 LYS 169 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2c1pA1 ASP 170 H -0.06 -0.05 0.01 -0.55 8.40 7.76 2c1pA1 ASP 170 HA -0.05 0.33 0.96 -0.75 4.63 5.12 2c1pA1 ASP 170 HB2 -0.04 0.09 0.11 -0.04 2.71 2.83 2c1pA1 ASP 170 HB3 -0.03 -0.00 -0.02 -0.04 2.70 2.60 2c1pA1 SER 171 H -0.09 0.18 -0.22 -0.55 8.46 7.79 2c1pA1 SER 171 HA -0.14 0.16 0.25 -0.75 4.49 4.01 2c1pA1 SER 171 HB2 -0.14 0.16 -0.23 -0.04 3.95 3.70 2c1pA1 SER 171 HB3 -0.12 0.02 0.04 -0.04 3.93 3.82 2c1pA1 THR 172 H -0.12 -0.16 -0.35 -0.55 8.28 7.11 2c1pA1 THR 172 HA 0.06 0.31 0.68 -0.75 4.39 4.70 2c1pA1 THR 172 HB -0.02 0.03 -0.18 -0.04 4.32 4.11 2c1pA1 THR 172 HG23 0.00 0.04 -0.22 -0.04 1.22 1.00 2c1pA1 TYR 173 H -0.16 0.82 0.30 -0.55 8.29 8.70 2c1pA1 TYR 173 HA -0.15 0.15 0.87 -0.75 4.56 4.67 2c1pA1 TYR 173 HB2 -0.77 0.08 -0.05 -0.04 3.06 2.28 2c1pA1 TYR 173 HB3 -0.24 0.05 0.01 -0.04 2.98 2.77 2c1pA1 TYR 173 HD2 0.01 0.15 -0.10 -0.04 7.15 7.17 2c1pA1 TYR 173 HE2 0.07 -0.01 -0.02 -0.04 6.85 6.85 2c1pA1 SER 174 H 0.01 0.26 0.23 -0.55 8.46 8.42 2c1pA1 SER 174 HA -0.02 0.27 1.05 -0.75 4.49 5.03 2c1pA1 SER 174 HB2 0.01 -0.02 0.07 -0.04 3.95 3.96 2c1pA1 SER 174 HB3 0.04 0.07 0.07 -0.04 3.93 4.07 2c1pA1 MET 175 H 0.27 0.55 0.33 -0.55 8.47 9.07 2c1pA1 MET 175 HA 0.00 0.21 1.06 -0.75 4.52 5.03 2c1pA1 MET 175 HB2 0.34 0.05 -0.10 -0.04 2.15 2.40 2c1pA1 MET 175 HB3 0.31 -0.00 0.03 -0.04 2.03 2.34 2c1pA1 MET 175 HG2 -0.15 -0.04 -0.42 -0.04 2.63 1.98 2c1pA1 MET 175 HG3 -0.80 0.06 0.03 -0.04 2.56 1.81 2c1pA1 MET 175 HE3 -0.15 0.00 -0.07 -0.04 2.10 1.84 2c1pA1 SER 176 H -0.19 0.70 0.44 -0.55 8.46 8.86 2c1pA1 SER 176 HA 0.19 0.29 1.12 -0.75 4.49 5.33 2c1pA1 SER 176 HB2 0.29 -0.03 -0.03 -0.04 3.95 4.14 2c1pA1 SER 176 HB3 0.03 -0.03 0.15 -0.04 3.93 4.04 2c1pA1 SER 177 H 0.02 0.61 0.36 -0.55 8.46 8.90 2c1pA1 SER 177 HA 0.02 0.20 1.01 -0.75 4.49 4.97 2c1pA1 SER 177 HB2 -0.01 -0.00 -0.14 -0.04 3.95 3.76 2c1pA1 SER 177 HB3 0.12 -0.02 0.10 -0.04 3.93 4.09 2c1pA1 THR 178 H 0.06 0.62 0.29 -0.55 8.28 8.71 2c1pA1 THR 178 HA 0.04 0.34 1.19 -0.75 4.39 5.21 2c1pA1 THR 178 HB -0.03 -0.02 0.14 -0.04 4.32 4.36 2c1pA1 THR 178 HG23 -0.08 -0.01 -0.30 -0.04 1.22 0.78 2c1pA1 LEU 179 H -0.49 0.77 0.30 -0.55 8.37 8.39 2c1pA1 LEU 179 HA -0.39 0.29 0.95 -0.75 4.35 4.45 2c1pA1 LEU 179 HB2 -1.92 -0.04 0.01 -0.04 1.64 -0.34 2c1pA1 LEU 179 HB3 -1.44 -0.01 0.23 -0.04 1.64 0.38 2c1pA1 LEU 179 HG -0.34 -0.04 -0.19 -0.04 1.64 1.03 2c1pA1 LEU 179 HD13 -0.27 0.07 -0.10 -0.04 0.93 0.59 2c1pA1 LEU 179 HD23 -0.45 -0.02 -0.06 -0.04 0.89 0.32 2c1pA1 THR 180 H -0.16 0.35 0.10 -0.55 8.28 8.03 2c1pA1 THR 180 HA -0.14 0.24 1.15 -0.75 4.39 4.88 2c1pA1 THR 180 HB -0.07 -0.03 0.06 -0.04 4.32 4.24 2c1pA1 THR 180 HG23 -0.06 -0.02 -0.24 -0.04 1.22 0.86 2c1pA1 LEU 181 H -0.08 0.74 0.38 -0.55 8.37 8.87 2c1pA1 LEU 181 HA -0.00 0.16 0.87 -0.75 4.35 4.62 2c1pA1 LEU 181 HB2 0.09 0.07 0.01 -0.04 1.64 1.78 2c1pA1 LEU 181 HB3 0.09 -0.14 0.10 -0.04 1.64 1.65 2c1pA1 LEU 181 HG -0.00 0.07 -0.16 -0.04 1.64 1.50 2c1pA1 LEU 181 HD13 0.32 -0.01 -0.13 -0.04 0.93 1.07 2c1pA1 LEU 181 HD23 -0.00 0.04 -0.19 -0.04 0.89 0.70 2c1pA1 THR 182 H 0.03 0.06 0.18 -0.55 8.28 8.00 2c1pA1 THR 182 HA -0.00 0.20 0.70 -0.75 4.39 4.53 2c1pA1 THR 182 HB 0.01 0.08 0.22 -0.04 4.32 4.60 2c1pA1 THR 182 HG23 0.01 0.03 0.07 -0.04 1.22 1.28 2c1pA1 LYS 183 H 0.01 0.66 0.24 -0.55 8.42 8.77 2c1pA1 LYS 183 HA 0.06 0.09 0.21 -0.75 4.32 3.93 2c1pA1 LYS 183 HB2 0.01 0.07 -0.13 -0.04 1.87 1.78 2c1pA1 LYS 183 HB3 0.02 -0.04 0.10 -0.04 1.79 1.83 2c1pA1 LYS 183 HG2 0.07 -0.04 -0.20 -0.04 1.46 1.25 2c1pA1 LYS 183 HG3 0.07 -0.00 -0.01 -0.04 1.46 1.47 2c1pA1 LYS 183 HD2 0.01 0.25 0.06 -0.04 1.69 1.96 2c1pA1 LYS 183 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 2c1pA1 LYS 183 HE2 0.04 -0.03 -0.05 -0.04 2.99 2.91 2c1pA1 LYS 183 HE3 0.05 -0.02 -0.03 -0.04 2.99 2.94 2c1pA1 ASP 184 H 0.03 0.08 -0.12 -0.55 8.40 7.85 2c1pA1 ASP 184 HA 0.03 0.14 0.39 -0.75 4.63 4.43 2c1pA1 ASP 184 HB2 0.01 -0.08 0.09 -0.04 2.71 2.69 2c1pA1 ASP 184 HB3 0.00 0.06 -0.04 -0.04 2.70 2.68 2c1pA1 GLU 185 H 0.04 -0.00 -0.19 -0.55 8.60 7.91 2c1pA1 GLU 185 HA -0.00 0.07 0.31 -0.75 4.29 3.91 2c1pA1 GLU 185 HB2 0.09 -0.00 0.11 -0.04 2.09 2.25 2c1pA1 GLU 185 HB3 0.11 0.06 0.03 -0.04 1.99 2.15 2c1pA1 GLU 185 HG2 0.04 0.06 0.05 -0.04 2.34 2.45 2c1pA1 GLU 185 HG3 0.03 -0.09 0.09 -0.04 2.34 2.33 2c1pA1 TYR 186 H 0.20 0.38 -0.40 -0.55 8.29 7.92 2c1pA1 TYR 186 HA 0.24 0.01 0.39 -0.75 4.56 4.44 2c1pA1 TYR 186 HB2 0.01 -0.02 0.01 -0.04 3.06 3.01 2c1pA1 TYR 186 HB3 0.01 0.16 0.09 -0.04 2.98 3.19 2c1pA1 TYR 186 HD2 -0.14 0.00 -0.06 -0.04 7.15 6.91 2c1pA1 TYR 186 HE2 -0.32 -0.01 -0.06 -0.04 6.85 6.42 2c1pA1 GLU 187 H 0.08 0.45 -0.11 -0.55 8.60 8.48 2c1pA1 GLU 187 HA -0.23 0.10 0.48 -0.75 4.29 3.90 2c1pA1 GLU 187 HB2 -0.00 0.03 0.11 -0.04 2.09 2.19 2c1pA1 GLU 187 HB3 -0.03 -0.05 0.16 -0.04 1.99 2.03 2c1pA1 GLU 187 HG2 0.07 -0.02 0.03 -0.04 2.34 2.38 2c1pA1 GLU 187 HG3 0.17 0.20 0.10 -0.04 2.34 2.77 2c1pA1 ARG 188 H -0.16 0.27 -0.81 -0.55 8.46 7.21 2c1pA1 ARG 188 HA -0.17 0.08 0.67 -0.75 4.34 4.18 2c1pA1 ARG 188 HB2 -0.68 0.11 0.05 -0.04 1.90 1.34 2c1pA1 ARG 188 HB3 -0.30 -0.10 0.09 -0.04 1.80 1.45 2c1pA1 ARG 188 HG2 -0.10 0.06 -0.15 -0.04 1.67 1.43 2c1pA1 ARG 188 HG3 -0.11 -0.10 0.00 -0.04 1.67 1.42 2c1pA1 ARG 188 HD2 -0.10 -0.02 -0.02 -0.04 3.22 3.04 2c1pA1 ARG 188 HD3 -0.06 -0.03 -0.09 -0.04 3.22 3.00 2c1pA1 HIS 189 H -0.14 0.42 -0.10 -0.55 8.41 8.04 2c1pA1 HIS 189 HA -0.08 0.14 0.87 -0.75 4.63 4.81 2c1pA1 HIS 189 HB2 -0.24 0.07 -0.05 -0.04 3.26 3.01 2c1pA1 HIS 189 HB3 -0.28 -0.14 0.01 -0.04 3.20 2.75 2c1pA1 HIS 189 HD2 0.06 0.03 -0.02 -0.04 6.97 6.99 2c1pA1 HIS 189 HE1 -0.04 -0.03 -0.06 -0.04 7.75 7.58 2c1pA1 ASN 190 H -0.03 0.01 0.13 -0.55 8.53 8.10 2c1pA1 ASN 190 HA 0.05 0.30 1.13 -0.75 4.76 5.48 2c1pA1 ASN 190 HB2 -0.01 -0.07 0.12 -0.04 2.88 2.87 2c1pA1 ASN 190 HB3 0.01 -0.01 0.01 -0.04 2.79 2.76 2c1pA1 ASN 190 HD21 -0.01 0.05 -0.17 -0.04 7.03 6.85 2c1pA1 ASN 190 HD22 0.00 0.02 -0.14 -0.04 7.74 7.59 2c1pA1 SER 191 H -0.10 0.05 0.21 -0.55 8.46 8.07 2c1pA1 SER 191 HA -0.07 0.29 0.95 -0.75 4.49 4.90 2c1pA1 SER 191 HB2 -0.10 -0.15 0.23 -0.04 3.95 3.88 2c1pA1 SER 191 HB3 -0.09 0.07 -0.03 -0.04 3.93 3.84 2c1pA1 TYR 192 H -0.28 0.70 0.40 -0.55 8.29 8.57 2c1pA1 TYR 192 HA -0.10 0.12 0.98 -0.75 4.56 4.80 2c1pA1 TYR 192 HB2 -1.43 0.06 0.14 -0.04 3.06 1.79 2c1pA1 TYR 192 HB3 -0.13 -0.01 -0.04 -0.04 2.98 2.76 2c1pA1 TYR 192 HD2 -0.13 0.06 -0.16 -0.04 7.15 6.87 2c1pA1 TYR 192 HE2 -0.04 0.09 -0.19 -0.04 6.85 6.68 2c1pA1 THR 193 H 0.08 0.38 0.21 -0.55 8.28 8.40 2c1pA1 THR 193 HA -0.02 0.29 1.19 -0.75 4.39 5.09 2c1pA1 THR 193 HB -0.05 0.04 0.09 -0.04 4.32 4.36 2c1pA1 THR 193 HG23 -0.08 -0.01 -0.36 -0.04 1.22 0.73 2c1pA1 CYS 194 H -0.15 0.65 0.30 -0.55 8.50 8.75 2c1pA1 CYS 194 HA -0.87 0.12 0.78 -0.75 4.58 3.86 2c1pA1 CYS 194 HB2 -0.60 -0.01 -0.01 -0.04 2.97 2.31 2c1pA1 CYS 194 HB3 -0.28 -0.00 0.16 -0.04 2.97 2.81 2c1pA1 GLU 195 H -0.33 0.76 0.28 -0.55 8.60 8.76 2c1pA1 GLU 195 HA -0.14 0.33 1.04 -0.75 4.29 4.76 2c1pA1 GLU 195 HB2 -0.10 -0.06 -0.18 -0.04 2.09 1.71 2c1pA1 GLU 195 HB3 -0.11 0.03 0.07 -0.04 1.99 1.94 2c1pA1 GLU 195 HG2 -0.08 0.05 -0.48 -0.04 2.34 1.79 2c1pA1 GLU 195 HG3 -0.06 -0.01 -0.20 -0.04 2.34 2.02 2c1pA1 ALA 196 H -0.11 0.76 0.31 -0.55 8.40 8.81 2c1pA1 ALA 196 HA -0.11 0.32 1.12 -0.75 4.34 4.91 2c1pA1 ALA 196 HB3 -0.14 -0.01 -0.07 -0.04 1.41 1.14 2c1pA1 THR 197 H -0.05 0.73 0.35 -0.55 8.28 8.76 2c1pA1 THR 197 HA -0.02 0.16 0.85 -0.75 4.39 4.62 2c1pA1 THR 197 HB -0.02 -0.06 0.20 -0.04 4.32 4.40 2c1pA1 THR 197 HG23 -0.02 0.00 -0.15 -0.04 1.22 1.01 2c1pA1 HIS 198 H 0.04 0.39 0.17 -0.55 8.41 8.47 2c1pA1 HIS 198 HA -0.08 0.20 0.80 -0.75 4.63 4.80 2c1pA1 HIS 198 HB2 -0.16 0.02 -0.24 -0.04 3.26 2.84 2c1pA1 HIS 198 HB3 -0.07 -0.01 -0.01 -0.04 3.20 3.07 2c1pA1 HIS 198 HD2 -0.19 0.20 0.04 -0.04 6.97 6.98 2c1pA1 HIS 198 HE1 0.13 0.21 -0.13 -0.04 7.75 7.92 2c1pA1 LYS 199 H -0.66 0.26 0.13 -0.55 8.42 7.59 2c1pA1 LYS 199 HA -0.11 0.12 0.35 -0.75 4.32 3.92 2c1pA1 LYS 199 HB2 -0.11 0.01 0.13 -0.04 1.87 1.86 2c1pA1 LYS 199 HB3 -0.22 -0.00 0.13 -0.04 1.79 1.66 2c1pA1 LYS 199 HG2 -0.52 0.03 0.06 -0.04 1.46 0.99 2c1pA1 LYS 199 HG3 -0.15 0.04 -0.29 -0.04 1.46 1.02 2c1pA1 LYS 199 HD2 -0.12 -0.03 0.06 -0.04 1.69 1.56 2c1pA1 LYS 199 HD3 -0.05 0.03 0.09 -0.04 1.68 1.71 2c1pA1 LYS 199 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 2c1pA1 LYS 199 HE3 -0.05 -0.01 0.03 -0.04 2.99 2.92 2c1pA1 THR 200 H 0.06 0.04 -0.53 -0.55 8.28 7.29 2c1pA1 THR 200 HA 0.06 0.13 0.57 -0.75 4.39 4.39 2c1pA1 THR 200 HB 0.14 -0.01 0.09 -0.04 4.32 4.49 2c1pA1 THR 200 HG23 0.24 -0.01 -0.24 -0.04 1.22 1.17 2c1pA1 SER 201 H 0.02 0.53 -0.31 -0.55 8.46 8.16 2c1pA1 SER 201 HA 0.02 0.06 0.66 -0.75 4.49 4.48 2c1pA1 SER 201 HB2 0.04 0.06 -0.15 -0.04 3.95 3.86 2c1pA1 SER 201 HB3 0.03 0.03 0.04 -0.04 3.93 3.99 2c1pA1 THR 202 H 0.00 0.14 0.13 -0.55 8.28 8.01 2c1pA1 THR 202 HA -0.01 0.16 0.66 -0.75 4.39 4.45 2c1pA1 THR 202 HB -0.01 -0.00 0.14 -0.04 4.32 4.41 2c1pA1 THR 202 HG23 -0.00 0.00 -0.01 -0.04 1.22 1.17 2c1pA1 SER 203 H -0.00 0.01 -0.22 -0.55 8.46 7.71 2c1pA1 SER 203 HA -0.01 0.22 0.87 -0.75 4.49 4.82 2c1pA1 SER 203 HB2 -0.00 -0.03 -0.02 -0.04 3.95 3.85 2c1pA1 SER 203 HB3 -0.01 0.09 0.03 -0.04 3.93 4.00 2c1pA1 PRO 204 HA -0.03 0.16 0.52 -0.51 4.44 4.58 2c1pA1 PRO 204 HB2 -0.04 0.01 -0.12 -0.04 2.28 2.08 2c1pA1 PRO 204 HB3 -0.03 0.02 -0.01 -0.04 2.02 1.95 2c1pA1 PRO 204 HG2 -0.02 0.00 0.08 -0.04 2.03 2.04 2c1pA1 PRO 204 HG3 -0.02 0.03 0.02 -0.04 2.03 2.02 2c1pA1 PRO 204 HD2 -0.02 0.06 0.21 -0.04 3.68 3.89 2c1pA1 PRO 204 HD3 -0.02 0.15 0.11 -0.04 3.65 3.85 2c1pA1 ILE 205 H -0.04 0.65 0.35 -0.55 8.25 8.66 2c1pA1 ILE 205 HA -0.03 0.08 0.70 -0.75 4.18 4.18 2c1pA1 ILE 205 HB -0.07 -0.11 0.23 -0.04 1.89 1.89 2c1pA1 ILE 205 HG12 -0.01 0.01 0.00 -0.04 1.49 1.46 2c1pA1 ILE 205 HG13 -0.02 0.12 0.18 -0.04 1.21 1.45 2c1pA1 ILE 205 HG23 -0.04 0.01 -0.03 -0.04 0.93 0.83 2c1pA1 ILE 205 HD13 -0.01 -0.03 -0.05 -0.04 0.88 0.75 2c1pA1 VAL 206 H -0.04 0.22 0.19 -0.55 8.24 8.06 2c1pA1 VAL 206 HA -0.09 0.43 1.24 -0.75 4.13 4.96 2c1pA1 VAL 206 HB -0.06 -0.04 -0.09 -0.04 2.12 1.89 2c1pA1 VAL 206 HG13 -0.06 -0.01 -0.35 -0.04 0.97 0.51 2c1pA1 VAL 206 HG23 -0.03 0.01 -0.08 -0.04 0.95 0.81 2c1pA1 LYS 207 H -0.08 0.49 0.25 -0.55 8.42 8.52 2c1pA1 LYS 207 HA -0.03 0.11 0.70 -0.75 4.32 4.35 2c1pA1 LYS 207 HB2 -0.08 -0.05 -0.02 -0.04 1.87 1.68 2c1pA1 LYS 207 HB3 -0.05 -0.02 0.00 -0.04 1.79 1.69 2c1pA1 LYS 207 HG2 -0.04 -0.01 -0.47 -0.04 1.46 0.90 2c1pA1 LYS 207 HG3 -0.04 0.06 -0.40 -0.04 1.46 1.03 2c1pA1 LYS 207 HD2 -0.03 -0.07 0.12 -0.04 1.69 1.67 2c1pA1 LYS 207 HD3 -0.02 0.03 0.22 -0.04 1.68 1.87 2c1pA1 LYS 207 HE2 -0.01 -0.05 0.08 -0.04 2.99 2.97 2c1pA1 LYS 207 HE3 -0.01 0.38 0.19 -0.04 2.99 3.51 2c1pA1 SER 208 H 0.01 0.24 0.20 -0.55 8.46 8.36 2c1pA1 SER 208 HA 0.02 0.29 1.07 -0.75 4.49 5.11 2c1pA1 SER 208 HB2 -0.01 -0.04 -0.06 -0.04 3.95 3.81 2c1pA1 SER 208 HB3 -0.05 0.07 0.05 -0.04 3.93 3.96 2c1pA1 PHE 209 H -0.17 0.53 0.37 -0.55 8.34 8.52 2c1pA1 PHE 209 HA 0.04 0.09 0.65 -0.75 4.62 4.65 2c1pA1 PHE 209 HB2 0.04 0.06 0.10 -0.04 3.15 3.30 2c1pA1 PHE 209 HB3 0.02 0.05 -0.17 -0.04 3.06 2.93 2c1pA1 PHE 209 HD2 0.08 0.05 -0.45 -0.04 7.28 6.92 2c1pA1 PHE 209 HE2 0.11 0.02 -0.21 -0.04 7.38 7.26 2c1pA1 PHE 209 HZ -0.15 0.00 -0.06 -0.04 7.32 7.07 2c1pA1 ASN 210 H 0.22 0.23 0.20 -0.55 8.53 8.63 2c1pA1 ASN 210 HA 0.07 0.35 1.05 -0.75 4.76 5.47 2c1pA1 ASN 210 HB2 0.05 -0.05 0.01 -0.04 2.88 2.86 2c1pA1 ASN 210 HB3 0.09 0.06 0.13 -0.04 2.79 3.03 2c1pA1 ASN 210 HD21 0.01 -0.01 -0.08 -0.04 7.03 6.90 2c1pA1 ASN 210 HD22 0.01 -0.03 -0.07 -0.04 7.74 7.61 2c1pA1 ARG 211 H 0.15 0.54 0.28 -0.55 8.46 8.88 2c1pA1 ARG 211 HA 0.25 0.04 0.34 -0.75 4.34 4.21 2c1pA1 ARG 211 HB2 0.04 0.01 0.23 -0.04 1.90 2.14 2c1pA1 ARG 211 HB3 0.02 -0.02 0.23 -0.04 1.80 1.98 2c1pA1 ARG 211 HG2 0.08 -0.07 0.04 -0.04 1.67 1.69 2c1pA1 ARG 211 HG3 0.10 0.01 0.06 -0.04 1.67 1.80 2c1pA1 ARG 211 HD2 -1.74 -0.09 -0.08 -0.04 3.22 1.27 2c1pA1 ARG 211 HD3 -0.24 0.42 0.14 -0.04 3.22 3.50 2c1pA1 ASN 212 H 0.11 0.09 -1.13 -0.55 8.53 7.04 2c1pA1 ASN 212 HA 0.05 0.13 0.75 -0.75 4.76 4.94 2c1pA1 ASN 212 HB2 0.04 -0.06 -0.00 -0.04 2.88 2.82 2c1pA1 ASN 212 HB3 0.03 -0.03 0.02 -0.04 2.79 2.77 2c1pA1 ASN 212 HD21 0.02 -0.03 -0.23 -0.04 7.03 6.75 2c1pA1 ASN 212 HD22 0.04 0.34 -0.62 -0.04 7.74 7.45