============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TRP 5 1.040 -11.739 31.907 45.160 -99.200 -91.000 TRP6 5 1.020 -11.570 34.231 45.591 -99.200 -91.000 TYR 12 0.840 -11.078 35.763 50.850 -99.200 -91.000 TYR 15 0.840 -8.411 40.251 46.812 -99.200 -91.000 HIS 16 0.900 -15.722 37.409 44.105 -99.200 -91.000 TRP 20 1.040 -8.825 36.648 42.681 -99.200 -91.000 TRP6 20 1.020 -10.072 35.131 41.334 -99.200 -91.000 PHE 31 1.000 7.648 45.683 44.488 -99.200 -91.000 TRP 44 1.040 -5.841 36.559 49.404 -99.200 -91.000 TRP6 44 1.020 -3.833 37.717 48.903 -99.200 -91.000 TYR 54 0.840 2.749 42.021 54.685 -99.200 -91.000 PHE 58 1.000 7.621 45.137 54.134 -99.200 -91.000 HIS 59 0.900 9.202 52.365 53.952 -99.200 -91.000 PHE 61 1.000 3.795 46.209 49.361 -99.200 -91.000 HIS 85 0.900 9.455 33.068 56.276 -99.200 -91.000 TRP 99 1.040 8.857 47.143 39.862 -99.200 -91.000 TRP6 99 1.020 9.119 49.500 39.869 -99.200 -91.000 PHE 108 1.000 6.797 43.117 38.152 -99.200 -91.000 PHE 111 1.000 9.052 39.682 33.390 -99.200 -91.000 TRP 113 1.040 -0.649 42.882 32.047 -99.200 -91.000 TRP6 113 1.020 -2.730 41.798 31.665 -99.200 -91.000 PHE 115 1.000 6.246 35.758 31.285 -99.200 -91.000 PHE 150 1.000 10.996 40.413 40.577 -99.200 -91.000 PHE 152 1.000 9.629 33.156 50.539 -99.200 -91.000 TYR 159 0.840 -3.398 29.897 37.193 -99.200 -91.000 PHE 161 1.000 1.463 38.962 39.470 -99.200 -91.000 HIS 170 0.900 -14.281 36.822 39.410 -99.200 -91.000 PHE 175 1.000 -21.098 39.790 41.882 -99.200 -91.000 HIS 177 0.900 -17.404 33.171 33.653 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ofiA1 GLN 2 HA -0.03 -0.10 0.22 -0.75 4.36 3.70 2ofiA1 ARG 3 H -0.09 0.16 0.10 -0.55 8.46 8.08 2ofiA1 ARG 3 HA -0.01 0.08 0.91 -0.75 4.34 4.57 2ofiA1 ARG 3 HB2 -0.31 0.05 0.02 -0.04 1.90 1.61 2ofiA1 ARG 3 HB3 -0.79 -0.09 0.13 -0.04 1.80 1.01 2ofiA1 ARG 3 HG2 0.29 0.03 -0.04 -0.04 1.67 1.91 2ofiA1 ARG 3 HG3 0.04 0.03 -0.31 -0.04 1.67 1.39 2ofiA1 ARG 3 HD2 -0.15 0.01 -0.06 -0.04 3.22 2.97 2ofiA1 ARG 3 HD3 -0.36 -0.03 -0.02 -0.04 3.22 2.77 2ofiA1 CYS 4 H -0.48 0.14 0.13 -0.55 8.50 7.74 2ofiA1 CYS 4 HA -0.22 0.04 0.45 -0.75 4.58 4.10 2ofiA1 CYS 4 HB2 -1.40 0.04 0.08 -0.04 2.97 1.65 2ofiA1 CYS 4 HB3 -0.89 -0.09 0.09 -0.04 2.97 2.04 2ofiA1 ASP 5 H -0.22 0.08 0.18 -0.55 8.40 7.89 2ofiA1 ASP 5 HA -0.18 0.19 0.29 -0.75 4.63 4.18 2ofiA1 ASP 5 HB2 0.03 -0.04 0.12 -0.04 2.71 2.78 2ofiA1 ASP 5 HB3 -0.01 0.05 0.08 -0.04 2.70 2.77 2ofiA1 TRP 6 H -0.72 0.02 -0.24 -0.55 7.97 6.49 2ofiA1 TRP 6 HA -0.09 0.12 0.38 -0.75 4.62 4.28 2ofiA1 TRP 6 HB2 -0.09 -0.02 0.08 -0.04 3.23 3.16 2ofiA1 TRP 6 HB3 -0.08 -0.00 0.04 -0.04 3.23 3.14 2ofiA1 TRP 6 HD1 -0.15 -0.05 0.02 -0.04 7.22 7.00 2ofiA1 TRP 6 HE1 -0.56 0.09 -0.03 -0.04 10.20 9.66 2ofiA1 TRP 6 HE3 -0.56 -0.07 -0.36 -0.04 7.59 6.56 2ofiA1 TRP 6 HZ2 -3.12 0.09 -0.08 -0.04 7.44 4.29 2ofiA1 TRP 6 HZ3 -0.15 -0.02 -0.08 -0.04 7.13 6.84 2ofiA1 TRP 6 HH2 -0.71 0.07 -0.03 -0.04 7.19 6.48 2ofiA1 VAL 7 H -0.72 0.36 -0.48 -0.55 8.24 6.85 2ofiA1 VAL 7 HA -0.81 -0.03 0.31 -0.75 4.13 2.84 2ofiA1 VAL 7 HB -0.60 0.09 0.03 -0.04 2.12 1.60 2ofiA1 VAL 7 HG13 -0.37 0.08 -0.16 -0.04 0.97 0.48 2ofiA1 VAL 7 HG23 -1.67 -0.03 -0.05 -0.04 0.95 -0.84 2ofiA1 SER 8 H -0.20 -0.00 0.17 -0.55 8.46 7.88 2ofiA1 SER 8 HA -0.01 0.22 0.61 -0.75 4.49 4.56 2ofiA1 SER 8 HB2 0.10 -0.04 0.21 -0.04 3.95 4.18 2ofiA1 SER 8 HB3 0.21 0.09 0.13 -0.04 3.93 4.31 2ofiA1 GLN 9 H 0.03 0.13 0.13 -0.55 8.47 8.21 2ofiA1 GLN 9 HA -0.01 0.23 0.64 -0.75 4.36 4.46 2ofiA1 GLN 9 HB2 0.02 -0.03 0.05 -0.04 2.15 2.14 2ofiA1 GLN 9 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 2ofiA1 GLN 9 HG2 -0.01 -0.03 -0.00 -0.04 2.40 2.32 2ofiA1 GLN 9 HG3 -0.00 0.01 0.03 -0.04 2.39 2.39 2ofiA1 GLN 9 HE21 -0.02 0.02 0.00 -0.04 6.97 6.94 2ofiA1 GLN 9 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 2ofiA1 ASP 10 H 0.11 -0.03 -0.25 -0.55 8.40 7.69 2ofiA1 ASP 10 HA 0.06 0.19 0.45 -0.75 4.63 4.58 2ofiA1 ASP 10 HB2 0.10 0.06 0.11 -0.04 2.71 2.93 2ofiA1 ASP 10 HB3 0.20 -0.09 0.14 -0.04 2.70 2.90 2ofiA1 PRO 11 HA 0.08 0.11 0.24 -0.51 4.44 4.36 2ofiA1 PRO 11 HB2 0.06 0.02 0.00 -0.04 2.28 2.32 2ofiA1 PRO 11 HB3 0.05 0.07 0.09 -0.04 2.02 2.20 2ofiA1 PRO 11 HG2 0.04 0.05 0.10 -0.04 2.03 2.17 2ofiA1 PRO 11 HG3 0.04 0.13 0.13 -0.04 2.03 2.28 2ofiA1 PRO 11 HD2 0.05 0.04 0.20 -0.04 3.68 3.94 2ofiA1 PRO 11 HD3 0.04 0.19 0.32 -0.04 3.65 4.16 2ofiA1 LEU 12 H 0.09 0.11 -0.26 -0.55 8.37 7.77 2ofiA1 LEU 12 HA 0.12 0.13 0.49 -0.75 4.35 4.35 2ofiA1 LEU 12 HB2 0.05 0.05 0.06 -0.04 1.64 1.76 2ofiA1 LEU 12 HB3 0.05 -0.07 0.01 -0.04 1.64 1.60 2ofiA1 LEU 12 HG 0.08 -0.02 -0.19 -0.04 1.64 1.48 2ofiA1 LEU 12 HD13 0.04 0.02 0.00 -0.04 0.93 0.96 2ofiA1 LEU 12 HD23 -0.08 0.03 -0.19 -0.04 0.89 0.61 2ofiA1 TYR 13 H 0.25 0.16 -0.20 -0.55 8.29 7.95 2ofiA1 TYR 13 HA 0.26 0.07 0.44 -0.75 4.56 4.58 2ofiA1 TYR 13 HB2 0.10 -0.08 0.11 -0.04 3.06 3.15 2ofiA1 TYR 13 HB3 0.12 0.13 0.02 -0.04 2.98 3.21 2ofiA1 TYR 13 HD2 0.31 -0.03 0.12 -0.04 7.15 7.51 2ofiA1 TYR 13 HE2 0.43 0.05 0.02 -0.04 6.85 7.31 2ofiA1 ILE 14 H 0.21 0.39 -0.21 -0.55 8.25 8.10 2ofiA1 ILE 14 HA 0.09 0.04 0.38 -0.75 4.18 3.94 2ofiA1 ILE 14 HB 0.10 0.02 0.07 -0.04 1.89 2.04 2ofiA1 ILE 14 HG12 -0.05 0.02 -0.06 -0.04 1.49 1.36 2ofiA1 ILE 14 HG13 0.04 0.02 -0.19 -0.04 1.21 1.04 2ofiA1 ILE 14 HG23 0.08 0.00 -0.14 -0.04 0.93 0.83 2ofiA1 ILE 14 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.69 2ofiA1 ALA 15 H 0.19 0.55 -0.14 -0.55 8.40 8.45 2ofiA1 ALA 15 HA 0.17 0.06 0.39 -0.75 4.34 4.20 2ofiA1 ALA 15 HB3 0.15 0.02 0.08 -0.04 1.41 1.62 2ofiA1 TYR 16 H 0.42 0.40 -0.24 -0.55 8.29 8.32 2ofiA1 TYR 16 HA 0.25 0.04 0.44 -0.75 4.56 4.54 2ofiA1 TYR 16 HB2 0.30 0.02 0.11 -0.04 3.06 3.45 2ofiA1 TYR 16 HB3 0.48 0.06 0.19 -0.04 2.98 3.66 2ofiA1 TYR 16 HD2 0.50 0.01 -0.05 -0.04 7.15 7.57 2ofiA1 TYR 16 HE2 0.21 0.02 -0.07 -0.04 6.85 6.96 2ofiA1 HIS 17 H 0.49 0.59 -0.10 -0.55 8.41 8.84 2ofiA1 HIS 17 HA 0.25 -0.02 0.43 -0.75 4.63 4.54 2ofiA1 HIS 17 HB2 -0.12 -0.10 0.08 -0.04 3.26 3.09 2ofiA1 HIS 17 HB3 0.02 0.14 0.18 -0.04 3.20 3.49 2ofiA1 HIS 17 HD2 -0.85 -0.04 -0.00 -0.04 6.97 6.02 2ofiA1 HIS 17 HE1 -0.18 0.00 -0.01 -0.04 7.75 7.53 2ofiA1 ASP 18 H 0.24 0.52 -0.13 -0.55 8.40 8.48 2ofiA1 ASP 18 HA -0.07 0.04 0.42 -0.75 4.63 4.27 2ofiA1 ASP 18 HB2 0.19 0.01 0.09 -0.04 2.71 2.96 2ofiA1 ASP 18 HB3 0.24 -0.03 -0.04 -0.04 2.70 2.83 2ofiA1 ASN 19 H 0.09 0.44 -0.14 -0.55 8.53 8.38 2ofiA1 ASN 19 HA 0.03 0.23 0.96 -0.75 4.76 5.22 2ofiA1 ASN 19 HB2 0.10 0.06 0.03 -0.04 2.88 3.02 2ofiA1 ASN 19 HB3 0.06 -0.06 0.05 -0.04 2.79 2.80 2ofiA1 ASN 19 HD21 0.10 -0.07 -0.03 -0.04 7.03 6.99 2ofiA1 ASN 19 HD22 0.11 -0.02 -0.01 -0.04 7.74 7.77 2ofiA1 GLU 20 H -0.03 0.34 0.06 -0.55 8.60 8.43 2ofiA1 GLU 20 HA -0.01 0.22 1.08 -0.75 4.29 4.83 2ofiA1 GLU 20 HB2 -0.29 0.02 0.15 -0.04 2.09 1.92 2ofiA1 GLU 20 HB3 0.00 -0.02 -0.02 -0.04 1.99 1.92 2ofiA1 GLU 20 HG2 0.09 0.05 -0.10 -0.04 2.34 2.34 2ofiA1 GLU 20 HG3 0.10 -0.06 -0.21 -0.04 2.34 2.14 2ofiA1 TRP 21 H -0.11 0.36 0.23 -0.55 7.97 7.91 2ofiA1 TRP 21 HA -0.28 0.17 0.48 -0.75 4.62 4.24 2ofiA1 TRP 21 HB2 -0.46 -0.09 0.05 -0.04 3.23 2.68 2ofiA1 TRP 21 HB3 -0.06 0.05 0.18 -0.04 3.23 3.36 2ofiA1 TRP 21 HD1 -0.11 -0.03 -0.02 -0.04 7.22 7.02 2ofiA1 TRP 21 HE1 -0.54 0.01 -0.10 -0.04 10.20 9.53 2ofiA1 TRP 21 HE3 -0.67 0.10 -0.21 -0.04 7.59 6.77 2ofiA1 TRP 21 HZ2 -0.33 0.01 -0.10 -0.04 7.44 6.98 2ofiA1 TRP 21 HZ3 -0.53 -0.08 -0.37 -0.04 7.13 6.11 2ofiA1 TRP 21 HH2 0.06 0.08 -0.22 -0.04 7.19 7.07 2ofiA1 GLY 22 H -0.68 0.46 0.32 -0.55 8.43 7.98 2ofiA1 GLY 22 HA2 -0.68 0.15 0.42 -0.51 4.01 3.39 2ofiA1 GLY 22 HA3 -0.47 -0.08 0.44 -0.51 4.01 3.39 2ofiA1 VAL 23 H -0.13 0.47 -0.36 -0.55 8.24 7.66 2ofiA1 VAL 23 HA -0.05 0.09 0.58 -0.75 4.13 4.00 2ofiA1 VAL 23 HB -0.03 0.08 0.05 -0.04 2.12 2.18 2ofiA1 VAL 23 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 2ofiA1 VAL 23 HG23 -0.02 0.03 -0.33 -0.04 0.95 0.60 2ofiA1 PRO 24 HA 0.22 0.22 0.35 -0.51 4.44 4.71 2ofiA1 PRO 24 HB2 -0.05 -0.11 0.05 -0.04 2.28 2.12 2ofiA1 PRO 24 HB3 0.06 0.02 -0.02 -0.04 2.02 2.04 2ofiA1 PRO 24 HG2 -0.02 -0.06 0.08 -0.04 2.03 1.98 2ofiA1 PRO 24 HG3 0.09 0.21 0.08 -0.04 2.03 2.37 2ofiA1 PRO 24 HD2 -0.03 -0.01 0.18 -0.04 3.68 3.78 2ofiA1 PRO 24 HD3 -0.03 0.33 0.28 -0.04 3.65 4.18 2ofiA1 GLU 25 H 0.26 0.60 0.30 -0.55 8.60 9.21 2ofiA1 GLU 25 HA 0.08 0.07 0.90 -0.75 4.29 4.59 2ofiA1 GLU 25 HB2 0.05 0.17 0.09 -0.04 2.09 2.35 2ofiA1 GLU 25 HB3 0.09 0.04 0.22 -0.04 1.99 2.29 2ofiA1 GLU 25 HG2 0.11 0.04 -0.12 -0.04 2.34 2.34 2ofiA1 GLU 25 HG3 0.18 -0.11 -0.21 -0.04 2.34 2.16 2ofiA1 THR 26 H 0.06 0.12 0.14 -0.55 8.28 8.06 2ofiA1 THR 26 HA 0.16 0.29 0.87 -0.75 4.39 4.97 2ofiA1 THR 26 HB -0.14 -0.05 0.10 -0.04 4.32 4.19 2ofiA1 THR 26 HG23 -0.49 0.04 -0.22 -0.04 1.22 0.51 2ofiA1 ASP 27 H 0.15 0.11 0.01 -0.55 8.40 8.12 2ofiA1 ASP 27 HA 0.16 0.15 0.70 -0.75 4.63 4.88 2ofiA1 ASP 27 HB2 0.11 0.10 0.11 -0.04 2.71 2.99 2ofiA1 ASP 27 HB3 0.15 -0.00 0.18 -0.04 2.70 2.99 2ofiA1 SER 28 H 0.28 0.20 0.24 -0.55 8.46 8.64 2ofiA1 SER 28 HA 0.55 0.11 0.26 -0.75 4.49 4.66 2ofiA1 SER 28 HB2 0.56 0.05 0.17 -0.04 3.95 4.68 2ofiA1 SER 28 HB3 0.83 0.09 0.07 -0.04 3.93 4.88 2ofiA1 ARG 29 H 0.34 0.06 -0.08 -0.55 8.46 8.22 2ofiA1 ARG 29 HA 0.07 0.16 0.62 -0.75 4.34 4.44 2ofiA1 ARG 29 HB2 0.09 -0.02 0.13 -0.04 1.90 2.06 2ofiA1 ARG 29 HB3 0.14 -0.04 0.07 -0.04 1.80 1.93 2ofiA1 ARG 29 HG2 0.12 -0.01 -0.08 -0.04 1.67 1.66 2ofiA1 ARG 29 HG3 -0.09 0.14 0.17 -0.04 1.67 1.84 2ofiA1 ARG 29 HD2 0.09 -0.07 -0.03 -0.04 3.22 3.17 2ofiA1 ARG 29 HD3 0.09 0.21 -0.17 -0.04 3.22 3.30 2ofiA1 LYS 30 H 0.20 0.01 -0.18 -0.55 8.42 7.90 2ofiA1 LYS 30 HA 0.11 0.08 0.52 -0.75 4.32 4.28 2ofiA1 LYS 30 HB2 0.16 -0.02 0.10 -0.04 1.87 2.08 2ofiA1 LYS 30 HB3 0.12 0.08 -0.00 -0.04 1.79 1.95 2ofiA1 LYS 30 HG2 0.10 0.05 0.02 -0.04 1.46 1.59 2ofiA1 LYS 30 HG3 0.13 -0.11 0.03 -0.04 1.46 1.47 2ofiA1 LYS 30 HD2 0.10 -0.07 0.04 -0.04 1.69 1.73 2ofiA1 LYS 30 HD3 0.10 0.06 0.03 -0.04 1.68 1.83 2ofiA1 LYS 30 HE2 0.08 0.02 0.01 -0.04 2.99 3.06 2ofiA1 LYS 30 HE3 0.09 0.04 0.00 -0.04 2.99 3.08 2ofiA1 LEU 31 H 0.34 0.45 -0.19 -0.55 8.37 8.42 2ofiA1 LEU 31 HA 0.36 0.08 0.49 -0.75 4.35 4.53 2ofiA1 LEU 31 HB2 0.66 -0.01 0.02 -0.04 1.64 2.27 2ofiA1 LEU 31 HB3 0.63 0.01 -0.06 -0.04 1.64 2.18 2ofiA1 LEU 31 HG 0.30 -0.07 -0.16 -0.04 1.64 1.67 2ofiA1 LEU 31 HD13 0.38 -0.01 -0.23 -0.04 0.93 1.04 2ofiA1 LEU 31 HD23 0.12 0.05 0.01 -0.04 0.89 1.03 2ofiA1 PHE 32 H 0.48 0.36 -0.16 -0.55 8.34 8.47 2ofiA1 PHE 32 HA -0.04 0.02 0.45 -0.75 4.62 4.29 2ofiA1 PHE 32 HB2 -0.48 -0.04 0.13 -0.04 3.15 2.71 2ofiA1 PHE 32 HB3 -0.29 0.06 0.24 -0.04 3.06 3.03 2ofiA1 PHE 32 HD2 -0.21 0.08 -0.00 -0.04 7.28 7.10 2ofiA1 PHE 32 HE2 -0.01 -0.06 -0.33 -0.04 7.38 6.95 2ofiA1 PHE 32 HZ -0.06 0.05 -0.04 -0.04 7.32 7.22 2ofiA1 GLU 33 H 0.00 0.56 -0.11 -0.55 8.60 8.50 2ofiA1 GLU 33 HA -1.06 -0.03 0.31 -0.75 4.29 2.76 2ofiA1 GLU 33 HB2 -0.29 0.02 0.09 -0.04 2.09 1.87 2ofiA1 GLU 33 HB3 -0.16 0.18 0.16 -0.04 1.99 2.13 2ofiA1 GLU 33 HG2 -0.41 -0.01 0.04 -0.04 2.34 1.92 2ofiA1 GLU 33 HG3 -1.62 -0.08 0.04 -0.04 2.34 0.64 2ofiA1 ILE 35 HA -0.25 -0.14 0.30 -0.75 4.18 3.35 2ofiA1 ILE 35 HB -0.82 0.04 0.11 -0.04 1.89 1.19 2ofiA1 ILE 35 HG12 -0.37 -0.00 -0.04 -0.04 1.49 1.03 2ofiA1 ILE 35 HG13 -0.19 0.00 -0.07 -0.04 1.21 0.91 2ofiA1 ILE 35 HG23 -0.07 0.03 -0.01 -0.04 0.93 0.85 2ofiA1 ILE 35 HD13 -0.64 -0.04 -0.01 -0.04 0.88 0.16 2ofiA1 CYS 36 H -0.37 0.64 -1.06 -0.55 8.50 7.16 2ofiA1 CYS 36 HA -0.18 0.02 0.41 -0.75 4.58 4.08 2ofiA1 CYS 36 HB2 -0.57 0.22 0.20 -0.04 2.97 2.78 2ofiA1 CYS 36 HB3 -0.23 -0.12 0.03 -0.04 2.97 2.60 2ofiA1 LEU 37 H -0.27 0.73 0.31 -0.55 8.37 8.59 2ofiA1 LEU 37 HA -0.31 -0.00 0.31 -0.75 4.35 3.59 2ofiA1 LEU 37 HB2 0.02 0.08 0.00 -0.04 1.64 1.71 2ofiA1 LEU 37 HB3 0.09 -0.09 -0.08 -0.04 1.64 1.53 2ofiA1 LEU 37 HG -0.48 0.23 0.08 -0.04 1.64 1.43 2ofiA1 LEU 37 HD13 -0.10 -0.01 -0.04 -0.04 0.93 0.74 2ofiA1 LEU 37 HD23 -0.45 -0.02 -0.05 -0.04 0.89 0.33 2ofiA1 GLU 38 H 0.01 0.24 -0.33 -0.55 8.60 7.98 2ofiA1 GLU 38 HA 0.16 -0.02 0.39 -0.75 4.29 4.06 2ofiA1 GLU 38 HB2 -0.01 0.19 0.04 -0.04 2.09 2.27 2ofiA1 GLU 38 HB3 -0.00 -0.07 -0.01 -0.04 1.99 1.87 2ofiA1 GLU 38 HG2 0.01 0.02 -0.08 -0.04 2.34 2.25 2ofiA1 GLU 38 HG3 0.06 0.04 -0.07 -0.04 2.34 2.33 2ofiA1 GLY 39 H -0.04 0.55 -0.19 -0.55 8.43 8.21 2ofiA1 GLY 39 HA2 0.10 -0.09 0.50 -0.51 4.01 4.01 2ofiA1 GLY 39 HA3 0.05 0.20 0.44 -0.51 4.01 4.18 2ofiA1 GLN 40 H -0.11 0.44 -0.25 -0.55 8.47 8.00 2ofiA1 GLN 40 HA -0.22 -0.02 0.39 -0.75 4.36 3.76 2ofiA1 GLN 40 HB2 -0.29 0.15 0.08 -0.04 2.15 2.05 2ofiA1 GLN 40 HB3 -0.19 -0.11 0.04 -0.04 2.02 1.72 2ofiA1 GLN 40 HG2 -0.32 0.32 -0.01 -0.04 2.40 2.35 2ofiA1 GLN 40 HG3 -0.72 -0.08 -0.03 -0.04 2.39 1.51 2ofiA1 GLN 40 HE21 -0.28 0.19 0.01 -0.04 6.97 6.85 2ofiA1 GLN 40 HE22 -0.24 0.10 -0.01 -0.04 7.69 7.49 2ofiA1 GLN 41 H 0.05 0.36 -0.50 -0.55 8.47 7.84 2ofiA1 GLN 41 HA 0.03 0.01 0.42 -0.75 4.36 4.07 2ofiA1 GLN 41 HB2 0.36 -0.02 0.04 -0.04 2.15 2.49 2ofiA1 GLN 41 HB3 0.16 0.23 0.08 -0.04 2.02 2.45 2ofiA1 GLN 41 HG2 0.14 0.00 -0.28 -0.04 2.40 2.22 2ofiA1 GLN 41 HG3 0.37 -0.15 -0.10 -0.04 2.39 2.47 2ofiA1 GLN 41 HE21 0.06 -0.09 -0.02 -0.04 6.97 6.88 2ofiA1 GLN 41 HE22 0.10 -0.02 0.10 -0.04 7.69 7.83 2ofiA1 ALA 42 H 0.06 0.47 -0.40 -0.55 8.40 7.98 2ofiA1 ALA 42 HA 0.08 -0.09 0.14 -0.75 4.34 3.71 2ofiA1 ALA 42 HB3 0.19 -0.01 0.08 -0.04 1.41 1.62 2ofiA1 GLY 43 H 0.06 0.06 0.16 -0.55 8.43 8.16 2ofiA1 GLY 43 HA2 0.05 -0.07 0.36 -0.51 4.01 3.84 2ofiA1 GLY 43 HA3 0.07 0.07 0.57 -0.51 4.01 4.21 2ofiA1 LEU 44 H 0.05 0.72 -0.14 -0.55 8.37 8.46 2ofiA1 LEU 44 HA 0.03 0.10 0.80 -0.75 4.35 4.53 2ofiA1 LEU 44 HB2 0.02 0.13 -0.09 -0.04 1.64 1.65 2ofiA1 LEU 44 HB3 0.00 -0.14 0.07 -0.04 1.64 1.53 2ofiA1 LEU 44 HG 0.03 0.16 -0.29 -0.04 1.64 1.50 2ofiA1 LEU 44 HD13 0.00 0.01 -0.07 -0.04 0.93 0.83 2ofiA1 LEU 44 HD23 0.03 0.00 -0.10 -0.04 0.89 0.78 2ofiA1 SER 45 H 0.02 0.09 0.15 -0.55 8.46 8.18 2ofiA1 SER 45 HA 0.08 0.19 0.82 -0.75 4.49 4.83 2ofiA1 SER 45 HB2 0.06 -0.08 0.10 -0.04 3.95 3.99 2ofiA1 SER 45 HB3 0.05 0.00 0.13 -0.04 3.93 4.06 2ofiA1 TRP 46 H 0.23 0.20 0.17 -0.55 7.97 8.02 2ofiA1 TRP 46 HA -0.11 0.16 0.39 -0.75 4.62 4.30 2ofiA1 TRP 46 HB2 -0.10 0.10 0.10 -0.04 3.23 3.29 2ofiA1 TRP 46 HB3 -0.08 -0.04 0.12 -0.04 3.23 3.19 2ofiA1 TRP 46 HD1 -0.22 -0.03 -0.14 -0.04 7.22 6.79 2ofiA1 TRP 46 HE1 -0.90 0.03 -0.08 -0.04 10.20 9.21 2ofiA1 TRP 46 HE3 -0.12 0.03 -0.02 -0.04 7.59 7.44 2ofiA1 TRP 46 HZ2 -0.48 0.05 -0.09 -0.04 7.44 6.88 2ofiA1 TRP 46 HZ3 -0.14 0.10 -0.45 -0.04 7.13 6.61 2ofiA1 TRP 46 HH2 -0.14 0.04 -0.17 -0.04 7.19 6.89 2ofiA1 ILE 47 H -0.09 0.10 -0.15 -0.55 8.25 7.57 2ofiA1 ILE 47 HA -0.76 0.05 0.40 -0.75 4.18 3.11 2ofiA1 ILE 47 HB -0.38 0.03 0.10 -0.04 1.89 1.59 2ofiA1 ILE 47 HG12 -0.10 -0.01 0.00 -0.04 1.49 1.34 2ofiA1 ILE 47 HG13 -0.20 0.05 -0.12 -0.04 1.21 0.90 2ofiA1 ILE 47 HG23 -0.05 0.01 -0.06 -0.04 0.93 0.79 2ofiA1 ILE 47 HD13 -0.52 -0.01 0.03 -0.04 0.88 0.33 2ofiA1 THR 48 H -0.17 0.14 -0.37 -0.55 8.28 7.33 2ofiA1 THR 48 HA -0.15 0.03 0.46 -0.75 4.39 3.98 2ofiA1 THR 48 HB -0.10 0.20 0.06 -0.04 4.32 4.44 2ofiA1 THR 48 HG23 -0.05 0.01 -0.13 -0.04 1.22 1.01 2ofiA1 VAL 49 H -0.40 0.28 -0.21 -0.55 8.24 7.37 2ofiA1 VAL 49 HA -0.23 0.08 0.44 -0.75 4.13 3.67 2ofiA1 VAL 49 HB -0.99 0.05 0.07 -0.04 2.12 1.21 2ofiA1 VAL 49 HG13 -0.50 0.02 -0.15 -0.04 0.97 0.30 2ofiA1 VAL 49 HG23 -0.15 0.02 -0.19 -0.04 0.95 0.58 2ofiA1 LEU 50 H -1.17 0.55 -0.01 -0.55 8.37 7.20 2ofiA1 LEU 50 HA -0.67 0.06 0.38 -0.75 4.35 3.36 2ofiA1 LEU 50 HB2 -1.39 0.03 0.03 -0.04 1.64 0.27 2ofiA1 LEU 50 HB3 -0.73 -0.02 0.08 -0.04 1.64 0.93 2ofiA1 LEU 50 HG -0.22 -0.03 -0.22 -0.04 1.64 1.13 2ofiA1 LEU 50 HD13 -0.22 0.01 0.01 -0.04 0.93 0.68 2ofiA1 LEU 50 HD23 -0.17 0.00 -0.11 -0.04 0.89 0.58 2ofiA1 LYS 51 H -0.35 0.66 -0.18 -0.55 8.42 8.00 2ofiA1 LYS 51 HA -0.12 -0.01 0.51 -0.75 4.32 3.94 2ofiA1 LYS 51 HB2 -0.14 0.16 0.08 -0.04 1.87 1.93 2ofiA1 LYS 51 HB3 -0.08 -0.04 0.04 -0.04 1.79 1.67 2ofiA1 LYS 51 HG2 -0.09 -0.09 0.03 -0.04 1.46 1.27 2ofiA1 LYS 51 HG3 -0.20 0.05 0.05 -0.04 1.46 1.33 2ofiA1 LYS 51 HD2 -0.06 0.00 -0.00 -0.04 1.69 1.59 2ofiA1 LYS 51 HD3 -0.07 -0.11 -0.03 -0.04 1.68 1.43 2ofiA1 LYS 51 HE2 -0.13 -0.01 -0.29 -0.04 2.99 2.51 2ofiA1 LYS 51 HE3 -0.10 0.11 -0.01 -0.04 2.99 2.95 2ofiA1 LYS 52 H -0.15 0.32 -0.51 -0.55 8.42 7.53 2ofiA1 LYS 52 HA -0.01 0.09 0.85 -0.75 4.32 4.49 2ofiA1 LYS 52 HB2 0.10 0.06 0.15 -0.04 1.87 2.13 2ofiA1 LYS 52 HB3 0.08 -0.02 0.26 -0.04 1.79 2.07 2ofiA1 LYS 52 HG2 -0.04 0.07 0.03 -0.04 1.46 1.48 2ofiA1 LYS 52 HG3 -0.05 -0.03 -0.05 -0.04 1.46 1.28 2ofiA1 LYS 52 HD2 0.03 -0.02 -0.15 -0.04 1.69 1.50 2ofiA1 LYS 52 HD3 0.02 -0.12 -0.25 -0.04 1.68 1.29 2ofiA1 LYS 52 HE2 -0.03 -0.08 -0.07 -0.04 2.99 2.76 2ofiA1 LYS 52 HE3 -0.01 -0.07 -0.18 -0.04 2.99 2.68 2ofiA1 ARG 53 H -0.08 0.50 -0.31 -0.55 8.46 8.02 2ofiA1 ARG 53 HA 0.13 0.03 0.17 -0.75 4.34 3.92 2ofiA1 ARG 53 HB2 -0.15 0.03 0.12 -0.04 1.90 1.86 2ofiA1 ARG 53 HB3 -0.03 0.05 0.13 -0.04 1.80 1.92 2ofiA1 ARG 53 HG2 0.08 -0.04 -0.25 -0.04 1.67 1.42 2ofiA1 ARG 53 HG3 0.04 -0.03 0.02 -0.04 1.67 1.66 2ofiA1 ARG 53 HD2 0.06 0.01 -0.04 -0.04 3.22 3.21 2ofiA1 ARG 53 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.16 2ofiA1 GLU 54 H 0.03 0.20 -0.15 -0.55 8.60 8.13 2ofiA1 GLU 54 HA 0.09 0.07 0.58 -0.75 4.29 4.27 2ofiA1 GLU 54 HB2 0.02 0.04 0.05 -0.04 2.09 2.16 2ofiA1 GLU 54 HB3 0.03 0.00 0.02 -0.04 1.99 2.01 2ofiA1 GLU 54 HG2 0.04 0.01 0.04 -0.04 2.34 2.39 2ofiA1 GLU 54 HG3 0.04 0.01 0.02 -0.04 2.34 2.37 2ofiA1 ASN 55 H 0.03 0.21 -0.27 -0.55 8.53 7.95 2ofiA1 ASN 55 HA -0.03 -0.01 0.43 -0.75 4.76 4.40 2ofiA1 ASN 55 HB2 -0.08 0.29 0.15 -0.04 2.88 3.20 2ofiA1 ASN 55 HB3 -0.13 -0.12 -0.08 -0.04 2.79 2.41 2ofiA1 ASN 55 HD21 -0.04 -0.07 0.09 -0.04 7.03 6.97 2ofiA1 ASN 55 HD22 -0.06 0.50 0.27 -0.04 7.74 8.41 2ofiA1 TYR 56 H 0.20 0.63 -0.05 -0.55 8.29 8.52 2ofiA1 TYR 56 HA 0.22 0.00 0.44 -0.75 4.56 4.47 2ofiA1 TYR 56 HB2 0.15 0.12 0.13 -0.04 3.06 3.42 2ofiA1 TYR 56 HB3 0.41 -0.02 -0.09 -0.04 2.98 3.23 2ofiA1 TYR 56 HD2 -0.01 0.08 -0.09 -0.04 7.15 7.09 2ofiA1 TYR 56 HE2 -0.08 0.02 -0.01 -0.04 6.85 6.74 2ofiA1 ARG 57 H 0.26 0.64 -0.13 -0.55 8.46 8.68 2ofiA1 ARG 57 HA 0.21 -0.02 0.35 -0.75 4.34 4.14 2ofiA1 ARG 57 HB2 0.14 0.09 0.14 -0.04 1.90 2.22 2ofiA1 ARG 57 HB3 0.16 -0.07 0.03 -0.04 1.80 1.88 2ofiA1 ARG 57 HG2 0.38 -0.03 -0.04 -0.04 1.67 1.95 2ofiA1 ARG 57 HG3 0.34 0.12 0.04 -0.04 1.67 2.13 2ofiA1 ARG 57 HD2 0.13 -0.03 -0.13 -0.04 3.22 3.16 2ofiA1 ARG 57 HD3 0.14 -0.03 -0.02 -0.04 3.22 3.26 2ofiA1 ALA 58 H 0.02 0.48 -0.27 -0.55 8.40 8.09 2ofiA1 ALA 58 HA -0.04 0.01 0.56 -0.75 4.34 4.12 2ofiA1 ALA 58 HB3 -0.05 0.01 0.09 -0.04 1.41 1.42 2ofiA1 CYS 59 H -0.15 0.70 0.02 -0.55 8.50 8.52 2ofiA1 CYS 59 HA -0.39 0.03 0.45 -0.75 4.58 3.92 2ofiA1 CYS 59 HB2 -0.35 0.05 0.08 -0.04 2.97 2.71 2ofiA1 CYS 59 HB3 -0.79 -0.04 -0.02 -0.04 2.97 2.08 2ofiA1 PHE 60 H -0.18 0.53 -0.30 -0.55 8.34 7.83 2ofiA1 PHE 60 HA -0.42 0.23 0.82 -0.75 4.62 4.49 2ofiA1 PHE 60 HB2 -0.86 0.09 0.05 -0.04 3.15 2.39 2ofiA1 PHE 60 HB3 -0.56 -0.05 0.12 -0.04 3.06 2.53 2ofiA1 PHE 60 HD2 -0.11 0.06 -0.00 -0.04 7.28 7.19 2ofiA1 PHE 60 HE2 -0.10 -0.01 -0.03 -0.04 7.38 7.19 2ofiA1 PHE 60 HZ -0.03 -0.05 -0.01 -0.04 7.32 7.19 2ofiA1 HIS 61 H -0.45 0.35 -0.41 -0.55 8.41 7.36 2ofiA1 HIS 61 HA -0.04 0.08 0.28 -0.75 4.63 4.20 2ofiA1 HIS 61 HB2 -0.04 0.09 -0.38 -0.04 3.26 2.89 2ofiA1 HIS 61 HB3 -0.03 -0.06 0.08 -0.04 3.20 3.15 2ofiA1 HIS 61 HD2 -0.06 -0.01 -0.00 -0.04 6.97 6.85 2ofiA1 HIS 61 HE1 -0.11 0.03 -0.05 -0.04 7.75 7.58 2ofiA1 GLN 62 H -0.01 0.75 0.06 -0.55 8.47 8.73 2ofiA1 GLN 62 HA 0.17 -0.01 0.31 -0.75 4.36 4.08 2ofiA1 GLN 62 HB2 0.09 0.12 0.00 -0.04 2.15 2.32 2ofiA1 GLN 62 HB3 0.12 -0.04 0.20 -0.04 2.02 2.26 2ofiA1 GLN 62 HG2 0.07 -0.04 -0.02 -0.04 2.40 2.37 2ofiA1 GLN 62 HG3 0.09 0.01 0.00 -0.04 2.39 2.45 2ofiA1 GLN 62 HE21 0.08 0.00 -0.11 -0.04 6.97 6.90 2ofiA1 GLN 62 HE22 0.07 0.05 -0.22 -0.04 7.69 7.55 2ofiA1 PHE 63 H -0.18 0.44 -0.45 -0.55 8.34 7.59 2ofiA1 PHE 63 HA 0.19 0.09 0.17 -0.75 4.62 4.32 2ofiA1 PHE 63 HB2 0.08 0.09 -0.18 -0.04 3.15 3.10 2ofiA1 PHE 63 HB3 0.17 -0.02 0.14 -0.04 3.06 3.31 2ofiA1 PHE 63 HD2 -0.09 -0.02 -0.18 -0.04 7.28 6.95 2ofiA1 PHE 63 HE2 -0.15 -0.04 -0.16 -0.04 7.38 6.99 2ofiA1 PHE 63 HZ -0.14 -0.04 -0.10 -0.04 7.32 7.00 2ofiA1 ASP 64 H 0.08 0.49 -0.29 -0.55 8.40 8.14 2ofiA1 ASP 64 HA -0.08 0.09 0.64 -0.75 4.63 4.53 2ofiA1 ASP 64 HB2 0.03 0.09 0.11 -0.04 2.71 2.91 2ofiA1 ASP 64 HB3 0.04 0.07 0.23 -0.04 2.70 2.99 2ofiA1 PRO 65 HA -0.28 0.08 0.26 -0.51 4.44 3.99 2ofiA1 PRO 65 HB2 -0.29 -0.00 0.03 -0.04 2.28 1.98 2ofiA1 PRO 65 HB3 -0.64 0.12 0.13 -0.04 2.02 1.59 2ofiA1 PRO 65 HG2 -2.82 0.01 0.10 -0.04 2.03 -0.73 2ofiA1 PRO 65 HG3 -1.70 0.14 0.09 -0.04 2.03 0.53 2ofiA1 PRO 65 HD2 -0.42 0.01 0.22 -0.04 3.68 3.45 2ofiA1 PRO 65 HD3 -0.44 0.27 0.43 -0.04 3.65 3.86 2ofiA1 ILE 66 H -0.08 0.10 -0.21 -0.55 8.25 7.52 2ofiA1 ILE 66 HA -0.01 0.13 0.44 -0.75 4.18 3.98 2ofiA1 ILE 66 HB -0.01 -0.05 0.05 -0.04 1.89 1.84 2ofiA1 ILE 66 HG12 0.05 -0.05 0.02 -0.04 1.49 1.47 2ofiA1 ILE 66 HG13 0.04 0.01 0.01 -0.04 1.21 1.23 2ofiA1 ILE 66 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.75 2ofiA1 ILE 66 HD13 0.04 0.02 -0.01 -0.04 0.88 0.89 2ofiA1 ARG 67 H -0.04 0.13 -0.22 -0.55 8.46 7.78 2ofiA1 ARG 67 HA -0.11 0.05 0.35 -0.75 4.34 3.87 2ofiA1 ARG 67 HB2 -0.02 0.15 0.09 -0.04 1.90 2.08 2ofiA1 ARG 67 HB3 -0.43 0.01 -0.02 -0.04 1.80 1.32 2ofiA1 ARG 67 HG2 -0.08 -0.06 -0.02 -0.04 1.67 1.46 2ofiA1 ARG 67 HG3 -0.04 0.00 0.05 -0.04 1.67 1.64 2ofiA1 ARG 67 HD2 -0.09 -0.03 0.00 -0.04 3.22 3.06 2ofiA1 ARG 67 HD3 -0.14 0.03 0.01 -0.04 3.22 3.08 2ofiA1 ILE 68 H 0.02 0.45 -0.17 -0.55 8.25 8.01 2ofiA1 ILE 68 HA 0.17 0.04 0.35 -0.75 4.18 3.99 2ofiA1 ILE 68 HB 0.05 -0.00 0.04 -0.04 1.89 1.94 2ofiA1 ILE 68 HG12 0.22 -0.06 -0.05 -0.04 1.49 1.55 2ofiA1 ILE 68 HG13 0.13 0.07 -0.10 -0.04 1.21 1.27 2ofiA1 ILE 68 HG23 0.17 0.01 -0.19 -0.04 0.93 0.88 2ofiA1 ILE 68 HD13 0.13 -0.01 -0.17 -0.04 0.88 0.79 2ofiA1 ALA 69 H -0.01 0.60 -0.21 -0.55 8.40 8.23 2ofiA1 ALA 69 HA 0.02 0.01 0.34 -0.75 4.34 3.95 2ofiA1 ALA 69 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.38 2ofiA1 ALA 70 H -0.01 0.29 -0.63 -0.55 8.40 7.49 2ofiA1 ALA 70 HA -0.01 0.09 0.67 -0.75 4.34 4.34 2ofiA1 ALA 70 HB3 -0.04 0.01 0.10 -0.04 1.41 1.43 2ofiA1 GLN 72 HA 0.01 0.07 0.10 -0.75 4.36 3.79 2ofiA1 GLN 72 HB2 -0.00 -0.12 0.13 -0.04 2.15 2.11 2ofiA1 GLN 72 HB3 0.00 -0.15 0.16 -0.04 2.02 1.99 2ofiA1 GLN 72 HG2 -0.00 0.25 0.70 -0.04 2.40 3.31 2ofiA1 GLN 72 HG3 -0.01 -0.04 0.12 -0.04 2.39 2.42 2ofiA1 GLN 72 HE21 0.00 0.04 0.00 -0.04 6.97 6.97 2ofiA1 GLN 72 HE22 0.00 -0.13 0.06 -0.04 7.69 7.57 2ofiA1 GLU 73 H 0.01 0.19 0.13 -0.55 8.60 8.38 2ofiA1 GLU 73 HA 0.01 0.08 0.40 -0.75 4.29 4.02 2ofiA1 GLU 74 H -0.00 0.13 -0.22 -0.55 8.60 7.96 2ofiA1 GLU 74 HA -0.01 0.05 0.41 -0.75 4.29 3.98 2ofiA1 ASP 75 H -0.01 0.42 -0.27 -0.55 8.40 7.99 2ofiA1 ASP 75 HA -0.04 0.02 0.54 -0.75 4.63 4.40 2ofiA1 ASP 75 HB2 -0.01 0.27 0.13 -0.04 2.71 3.06 2ofiA1 ASP 75 HB3 -0.05 -0.02 0.03 -0.04 2.70 2.61 2ofiA1 VAL 76 H 0.00 0.41 -0.12 -0.55 8.24 7.98 2ofiA1 VAL 76 HA 0.01 0.04 0.35 -0.75 4.13 3.78 2ofiA1 VAL 76 HB 0.02 0.12 0.19 -0.04 2.12 2.40 2ofiA1 VAL 76 HG13 0.03 -0.03 -0.11 -0.04 0.97 0.82 2ofiA1 VAL 76 HG23 0.05 0.04 -0.05 -0.04 0.95 0.95 2ofiA1 GLU 77 H -0.01 0.57 -0.05 -0.55 8.60 8.57 2ofiA1 GLU 77 HA -0.01 -0.00 0.36 -0.75 4.29 3.89 2ofiA1 GLU 77 HB2 -0.01 0.04 0.10 -0.04 2.09 2.17 2ofiA1 GLU 77 HB3 -0.01 -0.02 0.05 -0.04 1.99 1.97 2ofiA1 GLU 77 HG2 0.00 0.20 0.08 -0.04 2.34 2.58 2ofiA1 GLU 77 HG3 -0.00 -0.04 -0.00 -0.04 2.34 2.25 2ofiA1 ARG 78 H -0.03 0.47 -0.28 -0.55 8.46 8.07 2ofiA1 ARG 78 HA -0.04 0.00 0.49 -0.75 4.34 4.04 2ofiA1 ARG 78 HB2 -0.04 0.02 0.14 -0.04 1.90 1.99 2ofiA1 ARG 78 HB3 -0.06 0.17 0.20 -0.04 1.80 2.07 2ofiA1 ARG 78 HG2 -0.08 -0.00 -0.28 -0.04 1.67 1.27 2ofiA1 ARG 78 HG3 -0.05 -0.06 -0.00 -0.04 1.67 1.52 2ofiA1 ARG 78 HD2 -0.06 -0.04 -0.03 -0.04 3.22 3.05 2ofiA1 ARG 78 HD3 -0.04 -0.04 -0.01 -0.04 3.22 3.09 2ofiA1 LEU 79 H -0.07 0.73 -0.01 -0.55 8.37 8.48 2ofiA1 LEU 79 HA -0.11 -0.02 0.50 -0.75 4.35 3.96 2ofiA1 LEU 79 HB2 -0.05 0.08 0.14 -0.04 1.64 1.77 2ofiA1 LEU 79 HB3 -0.09 -0.07 0.02 -0.04 1.64 1.46 2ofiA1 LEU 79 HG -0.18 0.11 0.10 -0.04 1.64 1.62 2ofiA1 LEU 79 HD13 -0.37 -0.00 -0.07 -0.04 0.93 0.45 2ofiA1 LEU 79 HD23 -0.35 -0.01 0.02 -0.04 0.89 0.50 2ofiA1 LEU 80 H -0.02 0.54 -0.33 -0.55 8.37 8.01 2ofiA1 LEU 80 HA -0.00 -0.05 0.33 -0.75 4.35 3.87 2ofiA1 LEU 80 HB2 -0.01 0.21 0.11 -0.04 1.64 1.91 2ofiA1 LEU 80 HB3 -0.01 -0.05 -0.00 -0.04 1.64 1.54 2ofiA1 LEU 80 HG 0.02 0.06 -0.07 -0.04 1.64 1.61 2ofiA1 LEU 80 HD13 0.00 -0.04 -0.06 -0.04 0.93 0.80 2ofiA1 LEU 80 HD23 0.01 -0.06 -0.19 -0.04 0.89 0.61 2ofiA1 GLN 81 H -0.04 0.47 -0.65 -0.55 8.47 7.70 2ofiA1 GLN 81 HA -0.03 0.13 0.81 -0.75 4.36 4.52 2ofiA1 GLN 81 HB2 -0.04 0.18 0.10 -0.04 2.15 2.35 2ofiA1 GLN 81 HB3 -0.03 -0.11 0.13 -0.04 2.02 1.98 2ofiA1 GLN 81 HG2 -0.02 0.16 -0.05 -0.04 2.40 2.44 2ofiA1 GLN 81 HG3 -0.02 -0.07 0.00 -0.04 2.39 2.26 2ofiA1 GLN 81 HE21 -0.02 -0.04 0.02 -0.04 6.97 6.89 2ofiA1 GLN 81 HE22 -0.02 -0.03 0.05 -0.04 7.69 7.65 2ofiA1 ASN 82 H -0.06 0.61 -0.23 -0.55 8.53 8.31 2ofiA1 ASN 82 HA -0.06 0.01 0.53 -0.75 4.76 4.48 2ofiA1 ASN 82 HB2 -0.10 0.07 0.10 -0.04 2.88 2.90 2ofiA1 ASN 82 HB3 -0.11 0.11 0.21 -0.04 2.79 2.96 2ofiA1 ASN 82 HD21 -0.12 -0.02 -0.02 -0.04 7.03 6.83 2ofiA1 ASN 82 HD22 -0.13 0.06 -0.01 -0.04 7.74 7.61 2ofiA1 THR 83 H -0.05 0.17 0.21 -0.55 8.28 8.07 2ofiA1 THR 83 HA -0.04 0.18 0.39 -0.75 4.39 4.16 2ofiA1 THR 83 HB -0.03 -0.00 0.14 -0.04 4.32 4.39 2ofiA1 THR 83 HG23 -0.03 0.03 0.04 -0.04 1.22 1.22 2ofiA1 GLY 84 H -0.08 -0.01 -0.38 -0.55 8.43 7.41 2ofiA1 GLY 84 HA2 -0.07 0.10 0.50 -0.51 4.01 4.03 2ofiA1 GLY 84 HA3 -0.09 -0.05 0.27 -0.51 4.01 3.63 2ofiA1 ILE 85 H -0.13 0.32 -0.37 -0.55 8.25 7.52 2ofiA1 ILE 85 HA -0.32 0.15 0.75 -0.75 4.18 4.01 2ofiA1 ILE 85 HB -0.53 -0.09 0.09 -0.04 1.89 1.32 2ofiA1 ILE 85 HG12 -0.17 -0.07 -0.06 -0.04 1.49 1.16 2ofiA1 ILE 85 HG13 -0.09 0.08 -0.36 -0.04 1.21 0.79 2ofiA1 ILE 85 HG23 -0.65 -0.02 -0.25 -0.04 0.93 -0.03 2ofiA1 ILE 85 HD13 -0.04 0.01 -0.07 -0.04 0.88 0.73 2ofiA1 ILE 86 H 0.09 0.14 0.07 -0.55 8.25 8.00 2ofiA1 ILE 86 HA 0.03 0.15 0.78 -0.75 4.18 4.38 2ofiA1 ILE 86 HB 0.11 -0.02 0.12 -0.04 1.89 2.06 2ofiA1 ILE 86 HG12 0.03 -0.00 -0.09 -0.04 1.49 1.39 2ofiA1 ILE 86 HG13 0.09 -0.04 -0.26 -0.04 1.21 0.96 2ofiA1 ILE 86 HG23 0.05 -0.00 -0.18 -0.04 0.93 0.76 2ofiA1 ILE 86 HD13 0.03 0.03 -0.07 -0.04 0.88 0.82 2ofiA1 ARG 87 H 0.03 0.19 0.01 -0.55 8.46 8.14 2ofiA1 ARG 87 HA 0.03 0.10 0.25 -0.75 4.34 3.96 2ofiA1 ARG 87 HB2 0.01 -0.09 0.18 -0.04 1.90 1.96 2ofiA1 ARG 87 HB3 0.00 0.17 0.12 -0.04 1.80 2.05 2ofiA1 ARG 87 HG2 -0.02 0.09 -0.31 -0.04 1.67 1.39 2ofiA1 ARG 87 HG3 -0.02 0.05 -0.17 -0.04 1.67 1.49 2ofiA1 ARG 87 HD2 -0.02 0.14 -0.10 -0.04 3.22 3.20 2ofiA1 ARG 87 HD3 -0.03 -0.09 -0.62 -0.04 3.22 2.44 2ofiA1 HIS 88 H 0.11 0.51 0.12 -0.55 8.41 8.60 2ofiA1 HIS 88 HA 0.01 0.11 0.74 -0.75 4.63 4.73 2ofiA1 HIS 88 HB2 -0.00 0.10 -0.25 -0.04 3.26 3.07 2ofiA1 HIS 88 HB3 -0.04 0.06 0.03 -0.04 3.20 3.21 2ofiA1 HIS 88 HD2 0.04 0.10 -0.03 -0.04 6.97 7.03 2ofiA1 HIS 88 HE1 0.23 0.00 -0.02 -0.04 7.75 7.92 2ofiA1 ARG 89 H -0.03 0.23 0.11 -0.55 8.46 8.21 2ofiA1 ARG 89 HA 0.06 0.12 0.34 -0.75 4.34 4.11 2ofiA1 ARG 89 HB2 0.01 0.08 0.11 -0.04 1.90 2.05 2ofiA1 ARG 89 HB3 0.01 -0.02 0.12 -0.04 1.80 1.86 2ofiA1 ARG 89 HG2 0.05 -0.01 -0.18 -0.04 1.67 1.48 2ofiA1 ARG 89 HG3 0.04 0.02 0.02 -0.04 1.67 1.70 2ofiA1 ARG 89 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.18 2ofiA1 ARG 89 HD3 0.03 0.01 -0.03 -0.04 3.22 3.19 2ofiA1 GLY 90 H 0.19 0.10 -0.12 -0.55 8.43 8.06 2ofiA1 GLY 90 HA2 0.17 0.08 0.28 -0.51 4.01 4.03 2ofiA1 GLY 90 HA3 0.35 0.06 0.25 -0.51 4.01 4.17 2ofiA1 LYS 91 H 0.17 0.09 -0.29 -0.55 8.42 7.84 2ofiA1 LYS 91 HA -0.84 0.08 0.46 -0.75 4.32 3.27 2ofiA1 LYS 91 HB2 -0.33 0.07 0.09 -0.04 1.87 1.66 2ofiA1 LYS 91 HB3 -0.36 0.05 -0.04 -0.04 1.79 1.39 2ofiA1 LYS 91 HG2 -1.38 0.06 -0.03 -0.04 1.46 0.07 2ofiA1 LYS 91 HG3 -1.59 -0.14 -0.02 -0.04 1.46 -0.33 2ofiA1 LYS 91 HD2 -0.52 -0.07 -0.01 -0.04 1.69 1.05 2ofiA1 LYS 91 HD3 -0.32 0.04 0.06 -0.04 1.68 1.41 2ofiA1 LYS 91 HE2 -0.21 0.17 0.08 -0.04 2.99 2.99 2ofiA1 LYS 91 HE3 -0.28 -0.14 -0.00 -0.04 2.99 2.53 2ofiA1 ILE 92 H 0.03 0.46 -0.05 -0.55 8.25 8.13 2ofiA1 ILE 92 HA 0.09 0.07 0.59 -0.75 4.18 4.18 2ofiA1 ILE 92 HB 0.09 0.03 0.16 -0.04 1.89 2.13 2ofiA1 ILE 92 HG12 0.22 -0.00 -0.00 -0.04 1.49 1.67 2ofiA1 ILE 92 HG13 0.10 0.05 0.08 -0.04 1.21 1.40 2ofiA1 ILE 92 HG23 0.19 -0.00 -0.09 -0.04 0.93 0.99 2ofiA1 ILE 92 HD13 0.05 -0.01 -0.21 -0.04 0.88 0.67 2ofiA1 GLN 93 H 0.05 0.67 -0.01 -0.55 8.47 8.63 2ofiA1 GLN 93 HA 0.07 0.03 0.39 -0.75 4.36 4.09 2ofiA1 GLN 93 HB2 0.08 0.06 0.10 -0.04 2.15 2.34 2ofiA1 GLN 93 HB3 0.06 -0.03 -0.01 -0.04 2.02 2.01 2ofiA1 GLN 93 HG2 0.05 -0.02 0.02 -0.04 2.40 2.41 2ofiA1 GLN 93 HG3 0.06 0.07 0.07 -0.04 2.39 2.55 2ofiA1 GLN 93 HE21 0.04 -0.02 -0.03 -0.04 6.97 6.91 2ofiA1 GLN 93 HE22 0.04 -0.01 -0.01 -0.04 7.69 7.66 2ofiA1 ALA 94 H -0.02 0.37 -0.42 -0.55 8.40 7.78 2ofiA1 ALA 94 HA 0.08 -0.02 0.41 -0.75 4.34 4.05 2ofiA1 ALA 94 HB3 0.02 0.07 0.01 -0.04 1.41 1.47 2ofiA1 ILE 95 H -0.08 0.43 -0.22 -0.55 8.25 7.83 2ofiA1 ILE 95 HA -0.07 0.04 0.41 -0.75 4.18 3.81 2ofiA1 ILE 95 HB -0.27 0.15 0.14 -0.04 1.89 1.87 2ofiA1 ILE 95 HG12 -0.24 -0.04 0.03 -0.04 1.49 1.21 2ofiA1 ILE 95 HG13 -0.25 0.15 0.11 -0.04 1.21 1.18 2ofiA1 ILE 95 HG23 -0.31 -0.01 -0.11 -0.04 0.93 0.46 2ofiA1 ILE 95 HD13 -0.75 -0.02 -0.01 -0.04 0.88 0.06 2ofiA1 ILE 96 H 0.05 0.31 -0.26 -0.55 8.25 7.80 2ofiA1 ILE 96 HA 0.09 0.05 0.40 -0.75 4.18 3.96 2ofiA1 ILE 96 HB 0.06 0.05 0.14 -0.04 1.89 2.11 2ofiA1 ILE 96 HG12 0.15 0.12 0.01 -0.04 1.49 1.72 2ofiA1 ILE 96 HG13 0.18 -0.00 0.02 -0.04 1.21 1.37 2ofiA1 ILE 96 HG23 0.05 0.01 -0.08 -0.04 0.93 0.87 2ofiA1 ILE 96 HD13 0.10 -0.03 -0.05 -0.04 0.88 0.86 2ofiA1 SER 97 H 0.03 0.63 -0.01 -0.55 8.46 8.57 2ofiA1 SER 97 HA -0.01 -0.00 0.44 -0.75 4.49 4.16 2ofiA1 SER 97 HB2 0.03 0.01 0.18 -0.04 3.95 4.13 2ofiA1 SER 97 HB3 -0.01 0.12 0.04 -0.04 3.93 4.03 2ofiA1 ASN 98 H 0.02 0.65 -0.19 -0.55 8.53 8.47 2ofiA1 ASN 98 HA -0.46 0.02 0.37 -0.75 4.76 3.94 2ofiA1 ASN 98 HB2 0.14 0.11 0.16 -0.04 2.88 3.25 2ofiA1 ASN 98 HB3 0.35 -0.05 -0.04 -0.04 2.79 3.01 2ofiA1 ASN 98 HD21 0.15 0.23 0.01 -0.04 7.03 7.38 2ofiA1 ASN 98 HD22 0.04 -0.04 -0.08 -0.04 7.74 7.62 2ofiA1 ALA 99 H 0.15 0.58 -0.16 -0.55 8.40 8.43 2ofiA1 ALA 99 HA -0.42 -0.02 0.58 -0.75 4.34 3.72 2ofiA1 ALA 99 HB3 0.02 0.04 0.10 -0.04 1.41 1.53 2ofiA1 ARG 100 H -0.03 0.56 -0.11 -0.55 8.46 8.33 2ofiA1 ARG 100 HA -0.02 -0.02 0.52 -0.75 4.34 4.07 2ofiA1 ARG 100 HB2 -0.04 0.14 0.16 -0.04 1.90 2.12 2ofiA1 ARG 100 HB3 -0.03 -0.06 0.03 -0.04 1.80 1.70 2ofiA1 ARG 100 HG2 -0.01 -0.05 0.07 -0.04 1.67 1.64 2ofiA1 ARG 100 HG3 -0.00 0.13 0.10 -0.04 1.67 1.85 2ofiA1 ARG 100 HD2 -0.00 -0.03 -0.04 -0.04 3.22 3.10 2ofiA1 ARG 100 HD3 -0.00 -0.07 0.02 -0.04 3.22 3.13 2ofiA1 ALA 101 H -0.20 0.61 -0.13 -0.55 8.40 8.13 2ofiA1 ALA 101 HA -0.15 0.03 0.53 -0.75 4.34 4.01 2ofiA1 ALA 101 HB3 -0.75 0.04 -0.01 -0.04 1.41 0.66 2ofiA1 TRP 102 H -0.06 0.58 -0.12 -0.55 7.97 7.83 2ofiA1 TRP 102 HA 0.02 -0.00 0.44 -0.75 4.62 4.33 2ofiA1 TRP 102 HB2 -0.27 0.08 0.16 -0.04 3.23 3.16 2ofiA1 TRP 102 HB3 -0.43 0.07 0.20 -0.04 3.23 3.03 2ofiA1 TRP 102 HD1 -1.04 0.04 0.03 -0.04 7.22 6.21 2ofiA1 TRP 102 HE1 0.12 -0.01 -0.03 -0.04 10.20 10.24 2ofiA1 TRP 102 HE3 -0.21 0.12 -0.20 -0.04 7.59 7.26 2ofiA1 TRP 102 HZ2 0.08 -0.21 -0.10 -0.04 7.44 7.17 2ofiA1 TRP 102 HZ3 -0.08 -0.03 -0.02 -0.04 7.13 6.97 2ofiA1 TRP 102 HH2 0.00 -0.05 0.02 -0.04 7.19 7.12 2ofiA1 LEU 103 H 0.16 0.58 -0.09 -0.55 8.37 8.47 2ofiA1 LEU 103 HA 0.10 -0.07 0.48 -0.75 4.35 4.10 2ofiA1 LEU 103 HB2 0.04 0.15 0.15 -0.04 1.64 1.94 2ofiA1 LEU 103 HB3 0.05 -0.09 -0.01 -0.04 1.64 1.55 2ofiA1 LEU 103 HG 0.17 0.12 0.02 -0.04 1.64 1.91 2ofiA1 LEU 103 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.75 2ofiA1 LEU 103 HD23 0.23 -0.05 -0.05 -0.04 0.89 0.97 2ofiA1 ALA 104 H -0.01 0.52 -0.30 -0.55 8.40 8.06 2ofiA1 ALA 104 HA -0.03 -0.06 0.24 -0.75 4.34 3.74 2ofiA1 ALA 104 HB3 -0.03 0.03 0.14 -0.04 1.41 1.51 2ofiA1 GLU 106 HA -0.25 0.08 0.29 -0.75 4.29 3.65 2ofiA1 GLU 106 HB2 -0.58 0.04 0.10 -0.04 2.09 1.61 2ofiA1 GLU 106 HB3 -0.44 -0.13 0.01 -0.04 1.99 1.38 2ofiA1 GLU 106 HG2 -0.83 0.17 0.22 -0.04 2.34 1.86 2ofiA1 GLU 106 HG3 -2.66 -0.02 0.06 -0.04 2.34 -0.33 2ofiA1 GLN 107 H -0.10 0.87 -0.11 -0.55 8.47 8.59 2ofiA1 GLN 107 HA -0.04 -0.01 0.57 -0.75 4.36 4.12 2ofiA1 GLN 107 HB2 -0.03 0.35 0.10 -0.04 2.15 2.53 2ofiA1 GLN 107 HB3 -0.02 -0.07 0.03 -0.04 2.02 1.92 2ofiA1 GLN 107 HG2 -0.00 -0.06 0.04 -0.04 2.40 2.33 2ofiA1 GLN 107 HG3 -0.01 -0.06 0.08 -0.04 2.39 2.36 2ofiA1 GLN 107 HE21 0.04 -0.04 -0.02 -0.04 6.97 6.92 2ofiA1 GLN 107 HE22 0.02 -0.04 -0.01 -0.04 7.69 7.62 2ofiA1 ASN 108 H -0.07 0.21 -0.29 -0.55 8.53 7.84 2ofiA1 ASN 108 HA -0.03 0.14 0.85 -0.75 4.76 4.97 2ofiA1 GLY 109 H -0.05 0.28 -0.23 -0.55 8.43 7.89 2ofiA1 GLY 109 HA2 -0.02 -0.02 0.31 -0.51 4.01 3.76 2ofiA1 GLY 109 HA3 -0.02 0.18 0.67 -0.51 4.01 4.33 2ofiA1 GLU 110 H -0.06 0.21 -0.28 -0.55 8.60 7.91 2ofiA1 GLU 110 HA -0.01 0.05 0.39 -0.75 4.29 3.97 2ofiA1 GLU 110 HB2 -0.07 0.09 -0.03 -0.04 2.09 2.04 2ofiA1 GLU 110 HB3 -0.05 0.01 -0.20 -0.04 1.99 1.71 2ofiA1 GLU 110 HG2 0.02 -0.04 -0.08 -0.04 2.34 2.20 2ofiA1 GLU 110 HG3 -0.02 0.05 -0.07 -0.04 2.34 2.25 2ofiA1 SER 111 H 0.01 0.16 0.22 -0.55 8.46 8.30 2ofiA1 SER 111 HA -0.08 0.13 0.71 -0.75 4.49 4.50 2ofiA1 SER 111 HB2 0.02 0.12 0.17 -0.04 3.95 4.22 2ofiA1 SER 111 HB3 0.05 0.04 0.23 -0.04 3.93 4.21 2ofiA1 PHE 112 H -0.05 0.22 0.21 -0.55 8.34 8.17 2ofiA1 PHE 112 HA 0.12 0.16 0.48 -0.75 4.62 4.62 2ofiA1 PHE 112 HB2 -0.41 0.15 0.16 -0.04 3.15 3.01 2ofiA1 PHE 112 HB3 0.32 -0.11 0.14 -0.04 3.06 3.37 2ofiA1 PHE 112 HD2 0.34 0.03 -0.03 -0.04 7.28 7.58 2ofiA1 PHE 112 HE2 -0.07 0.06 -0.25 -0.04 7.38 7.08 2ofiA1 PHE 112 HZ -0.19 0.04 -0.07 -0.04 7.32 7.05 2ofiA1 ALA 113 H 0.30 0.02 -0.04 -0.55 8.40 8.13 2ofiA1 ALA 113 HA 0.28 0.15 0.41 -0.75 4.34 4.41 2ofiA1 ALA 113 HB3 0.25 -0.01 -0.01 -0.04 1.41 1.60 2ofiA1 ASP 114 H 0.14 -0.00 -0.22 -0.55 8.40 7.77 2ofiA1 ASP 114 HA 0.14 0.08 0.38 -0.75 4.63 4.47 2ofiA1 ASP 114 HB2 0.09 0.03 0.13 -0.04 2.71 2.92 2ofiA1 ASP 114 HB3 0.07 0.05 -0.00 -0.04 2.70 2.77 2ofiA1 PHE 115 H 0.22 0.47 -0.30 -0.55 8.34 8.18 2ofiA1 PHE 115 HA 0.01 0.01 0.37 -0.75 4.62 4.26 2ofiA1 PHE 115 HB2 0.03 -0.02 0.02 -0.04 3.15 3.15 2ofiA1 PHE 115 HB3 -0.05 0.07 0.19 -0.04 3.06 3.23 2ofiA1 PHE 115 HD2 -0.15 0.00 -0.05 -0.04 7.28 7.04 2ofiA1 PHE 115 HE2 0.00 -0.02 -0.10 -0.04 7.38 7.22 2ofiA1 PHE 115 HZ 0.04 -0.08 -0.25 -0.04 7.32 7.00 2ofiA1 VAL 116 H -0.07 0.62 -0.00 -0.55 8.24 8.25 2ofiA1 VAL 116 HA -0.33 0.03 0.36 -0.75 4.13 3.43 2ofiA1 VAL 116 HB -0.19 -0.04 0.03 -0.04 2.12 1.88 2ofiA1 VAL 116 HG13 -0.55 0.03 0.00 -0.04 0.97 0.41 2ofiA1 VAL 116 HG23 -0.17 0.03 0.00 -0.04 0.95 0.77 2ofiA1 TRP 117 H 0.16 0.52 -0.23 -0.55 7.97 7.87 2ofiA1 TRP 117 HA -0.06 0.04 0.41 -0.75 4.62 4.26 2ofiA1 TRP 117 HB2 -0.04 0.09 0.10 -0.04 3.23 3.34 2ofiA1 TRP 117 HB3 -0.05 -0.03 0.07 -0.04 3.23 3.18 2ofiA1 TRP 117 HD1 -0.01 0.07 0.07 -0.04 7.22 7.30 2ofiA1 TRP 117 HE1 -0.05 0.44 0.14 -0.04 10.20 10.69 2ofiA1 TRP 117 HE3 -0.07 0.01 0.04 -0.04 7.59 7.53 2ofiA1 TRP 117 HZ2 -0.13 0.00 -0.08 -0.04 7.44 7.19 2ofiA1 TRP 117 HZ3 -0.09 0.07 -0.01 -0.04 7.13 7.06 2ofiA1 TRP 117 HH2 -0.13 0.18 -0.17 -0.04 7.19 7.03 2ofiA1 SER 118 H -0.06 0.36 -0.58 -0.55 8.46 7.64 2ofiA1 SER 118 HA -0.08 0.04 0.46 -0.75 4.49 4.16 2ofiA1 SER 118 HB2 -0.23 -0.13 0.11 -0.04 3.95 3.66 2ofiA1 SER 118 HB3 -0.12 0.12 0.13 -0.04 3.93 4.02 2ofiA1 PHE 119 H -0.04 0.46 -0.35 -0.55 8.34 7.85 2ofiA1 PHE 119 HA -0.12 0.05 0.61 -0.75 4.62 4.40 2ofiA1 PHE 119 HB2 -0.26 0.17 0.06 -0.04 3.15 3.08 2ofiA1 PHE 119 HB3 -0.16 -0.15 0.10 -0.04 3.06 2.81 2ofiA1 PHE 119 HD2 -0.31 0.08 0.06 -0.04 7.28 7.07 2ofiA1 PHE 119 HE2 -0.89 -0.01 -0.18 -0.04 7.38 6.26 2ofiA1 PHE 119 HZ -0.18 -0.03 -0.07 -0.04 7.32 7.00 2ofiA1 VAL 120 H -0.02 0.43 -0.38 -0.55 8.24 7.73 2ofiA1 VAL 120 HA -0.01 0.07 0.88 -0.75 4.13 4.32 2ofiA1 VAL 120 HB -0.05 -0.03 0.03 -0.04 2.12 2.02 2ofiA1 VAL 120 HG13 -0.30 0.01 -0.08 -0.04 0.97 0.56 2ofiA1 VAL 120 HG23 0.17 0.02 -0.35 -0.04 0.95 0.74 2ofiA1 ASP 121 H 0.01 0.14 0.00 -0.55 8.40 8.01 2ofiA1 ASP 121 HA 0.01 0.13 0.71 -0.75 4.63 4.71 2ofiA1 GLY 122 H 0.03 0.19 0.09 -0.55 8.43 8.19 2ofiA1 GLY 122 HA2 0.01 -0.02 0.30 -0.51 4.01 3.79 2ofiA1 GLY 122 HA3 0.01 -0.04 0.44 -0.51 4.01 3.91 2ofiA1 GLN 123 H 0.01 0.03 0.17 -0.55 8.47 8.13 2ofiA1 GLN 123 HA 0.03 0.10 0.47 -0.75 4.36 4.21 2ofiA1 GLN 123 HB2 0.00 -0.06 0.11 -0.04 2.15 2.16 2ofiA1 GLN 123 HB3 -0.00 0.14 0.01 -0.04 2.02 2.12 2ofiA1 GLN 123 HG2 -0.01 -0.11 0.05 -0.04 2.40 2.29 2ofiA1 GLN 123 HG3 -0.01 -0.03 0.04 -0.04 2.39 2.35 2ofiA1 GLN 123 HE21 -0.04 -0.00 0.02 -0.04 6.97 6.91 2ofiA1 GLN 123 HE22 -0.02 0.03 0.03 -0.04 7.69 7.68 2ofiA1 PRO 124 HA 0.04 0.13 0.40 -0.51 4.44 4.50 2ofiA1 PRO 124 HB2 -0.01 -0.09 -0.11 -0.04 2.28 2.04 2ofiA1 PRO 124 HB3 -0.02 0.09 -0.37 -0.04 2.02 1.68 2ofiA1 PRO 124 HG2 0.12 0.03 0.06 -0.04 2.03 2.21 2ofiA1 PRO 124 HG3 0.40 0.06 0.09 -0.04 2.03 2.54 2ofiA1 PRO 124 HD2 0.04 0.00 0.17 -0.04 3.68 3.85 2ofiA1 PRO 124 HD3 0.12 0.11 0.21 -0.04 3.65 4.05 2ofiA1 GLN 125 H -0.02 0.13 0.24 -0.55 8.47 8.27 2ofiA1 GLN 125 HA 0.00 0.08 0.66 -0.75 4.36 4.35 2ofiA1 GLN 125 HB2 0.00 0.03 0.16 -0.04 2.15 2.30 2ofiA1 GLN 125 HB3 0.00 -0.08 0.15 -0.04 2.02 2.05 2ofiA1 GLN 125 HG2 0.02 0.01 -0.31 -0.04 2.40 2.08 2ofiA1 GLN 125 HG3 0.01 0.03 0.04 -0.04 2.39 2.43 2ofiA1 GLN 125 HE21 0.01 -0.06 -0.01 -0.04 6.97 6.87 2ofiA1 GLN 125 HE22 0.03 0.04 -0.06 -0.04 7.69 7.65 2ofiA1 ILE 126 H 0.00 0.13 0.20 -0.55 8.25 8.04 2ofiA1 ILE 126 HA -0.01 0.21 0.89 -0.75 4.18 4.51 2ofiA1 ILE 126 HB -0.00 -0.08 0.16 -0.04 1.89 1.93 2ofiA1 ILE 126 HG12 -0.09 0.02 0.01 -0.04 1.49 1.38 2ofiA1 ILE 126 HG13 -0.04 0.11 -0.09 -0.04 1.21 1.15 2ofiA1 ILE 126 HG23 -0.09 0.07 -0.06 -0.04 0.93 0.80 2ofiA1 ILE 126 HD13 -0.06 -0.00 0.05 -0.04 0.88 0.83 2ofiA1 THR 127 H 0.09 0.57 0.30 -0.55 8.28 8.70 2ofiA1 THR 127 HA 0.09 -0.02 0.27 -0.75 4.39 3.97 2ofiA1 THR 127 HB 0.13 0.05 0.13 -0.04 4.32 4.58 2ofiA1 THR 127 HG23 0.22 0.03 -0.24 -0.04 1.22 1.19 2ofiA1 GLN 128 H 0.07 0.07 0.22 -0.55 8.47 8.29 2ofiA1 GLN 128 HA 0.07 0.26 0.76 -0.75 4.36 4.70 2ofiA1 GLN 128 HB2 0.04 -0.04 0.14 -0.04 2.15 2.25 2ofiA1 GLN 128 HB3 0.03 -0.05 0.17 -0.04 2.02 2.13 2ofiA1 GLN 128 HG2 0.05 0.06 0.03 -0.04 2.40 2.50 2ofiA1 GLN 128 HG3 0.05 0.11 -0.08 -0.04 2.39 2.44 2ofiA1 GLN 128 HE21 0.02 -0.04 0.02 -0.04 6.97 6.93 2ofiA1 GLN 128 HE22 0.03 0.04 0.02 -0.04 7.69 7.74 2ofiA1 ALA 129 H 0.08 0.05 -0.04 -0.55 8.40 7.94 2ofiA1 ALA 129 HA 0.03 0.05 0.26 -0.75 4.34 3.93 2ofiA1 ALA 129 HB3 0.07 0.05 -0.05 -0.04 1.41 1.44 2ofiA1 ALA 130 H 0.01 0.16 0.21 -0.55 8.40 8.23 2ofiA1 ALA 130 HA -0.02 0.02 0.85 -0.75 4.34 4.44 2ofiA1 ALA 130 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 2ofiA1 SER 131 H 0.03 0.16 -0.00 -0.55 8.46 8.11 2ofiA1 SER 131 HA 0.03 0.18 0.70 -0.75 4.49 4.64 2ofiA1 SER 131 HB2 0.02 -0.04 0.12 -0.04 3.95 4.01 2ofiA1 SER 131 HB3 0.01 0.17 -0.19 -0.04 3.93 3.87 2ofiA1 LEU 132 H 0.05 0.20 0.17 -0.55 8.37 8.24 2ofiA1 LEU 132 HA 0.13 0.14 0.30 -0.75 4.35 4.17 2ofiA1 LEU 132 HB2 0.13 -0.09 0.15 -0.04 1.64 1.80 2ofiA1 LEU 132 HB3 0.08 0.01 0.13 -0.04 1.64 1.82 2ofiA1 LEU 132 HG 0.11 0.07 -0.11 -0.04 1.64 1.66 2ofiA1 LEU 132 HD13 0.24 0.01 0.05 -0.04 0.93 1.18 2ofiA1 LEU 132 HD23 0.16 -0.01 -0.05 -0.04 0.89 0.96 2ofiA1 ASP 133 H 0.05 0.03 -0.21 -0.55 8.40 7.72 2ofiA1 ASP 133 HA 0.04 0.14 0.32 -0.75 4.63 4.38 2ofiA1 ASP 133 HB2 0.02 0.05 0.09 -0.04 2.71 2.84 2ofiA1 ASP 133 HB3 0.03 -0.02 0.07 -0.04 2.70 2.74 2ofiA1 LYS 134 H 0.05 0.31 -0.53 -0.55 8.42 7.70 2ofiA1 LYS 134 HA 0.03 0.19 0.75 -0.75 4.32 4.53 2ofiA1 LYS 134 HB2 0.04 -0.07 0.10 -0.04 1.87 1.89 2ofiA1 LYS 134 HB3 0.03 0.01 0.15 -0.04 1.79 1.94 2ofiA1 LYS 134 HG2 0.02 -0.11 -0.19 -0.04 1.46 1.15 2ofiA1 LYS 134 HG3 0.02 -0.05 -0.00 -0.04 1.46 1.39 2ofiA1 LYS 134 HD2 0.02 0.02 0.02 -0.04 1.69 1.70 2ofiA1 LYS 134 HD3 0.02 0.11 -0.13 -0.04 1.68 1.63 2ofiA1 LYS 134 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 2ofiA1 LYS 134 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2ofiA1 ILE 135 H 0.07 0.46 -0.18 -0.55 8.25 8.06 2ofiA1 ILE 135 HA 0.08 0.11 0.82 -0.75 4.18 4.44 2ofiA1 ILE 135 HB 0.14 0.07 0.17 -0.04 1.89 2.23 2ofiA1 ILE 135 HG12 0.14 -0.00 -0.03 -0.04 1.49 1.56 2ofiA1 ILE 135 HG13 0.12 -0.09 -0.19 -0.04 1.21 1.01 2ofiA1 ILE 135 HG23 0.22 0.06 -0.04 -0.04 0.93 1.13 2ofiA1 ILE 135 HD13 0.23 -0.02 -0.06 -0.04 0.88 0.98 2ofiA1 PRO 136 HA -0.05 0.07 0.51 -0.51 4.44 4.46 2ofiA1 PRO 136 HB2 -0.36 0.07 -0.04 -0.04 2.28 1.90 2ofiA1 PRO 136 HB3 -0.14 0.02 0.12 -0.04 2.02 1.98 2ofiA1 PRO 136 HG2 -0.30 0.02 -0.04 -0.04 2.03 1.67 2ofiA1 PRO 136 HG3 -0.14 0.02 0.03 -0.04 2.03 1.91 2ofiA1 PRO 136 HD2 0.09 0.06 0.22 -0.04 3.68 4.01 2ofiA1 PRO 136 HD3 0.00 0.17 0.17 -0.04 3.65 3.95 2ofiA1 THR 137 H -0.09 0.07 0.20 -0.55 8.28 7.90 2ofiA1 THR 137 HA 0.07 0.27 0.89 -0.75 4.39 4.87 2ofiA1 THR 137 HB 0.02 -0.05 0.09 -0.04 4.32 4.34 2ofiA1 THR 137 HG23 0.02 0.02 -0.05 -0.04 1.22 1.18 2ofiA1 SER 138 H -0.23 0.19 0.15 -0.55 8.46 8.02 2ofiA1 SER 138 HA -0.29 0.16 0.26 -0.75 4.49 3.87 2ofiA1 SER 138 HB2 -0.08 -0.04 0.00 -0.04 3.95 3.79 2ofiA1 SER 138 HB3 -0.05 0.07 -0.16 -0.04 3.93 3.75 2ofiA1 THR 139 H -0.18 0.17 0.18 -0.55 8.28 7.91 2ofiA1 THR 139 HA -0.17 0.27 0.84 -0.75 4.39 4.58 2ofiA1 THR 139 HB -0.11 0.08 0.15 -0.04 4.32 4.40 2ofiA1 THR 139 HG23 -0.52 0.04 -0.24 -0.04 1.22 0.46 2ofiA1 PRO 140 HA -0.03 0.07 0.57 -0.51 4.44 4.54 2ofiA1 PRO 140 HB2 -0.01 0.06 0.07 -0.04 2.28 2.36 2ofiA1 PRO 140 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 2ofiA1 PRO 140 HG2 -0.03 0.10 0.10 -0.04 2.03 2.16 2ofiA1 PRO 140 HG3 -0.03 0.05 0.09 -0.04 2.03 2.09 2ofiA1 PRO 140 HD2 -0.05 0.15 0.23 -0.04 3.68 3.97 2ofiA1 PRO 140 HD3 -0.07 0.16 0.20 -0.04 3.65 3.90 2ofiA1 ALA 141 H -0.01 0.15 -0.14 -0.55 8.40 7.85 2ofiA1 ALA 141 HA 0.06 0.14 0.54 -0.75 4.34 4.32 2ofiA1 ALA 141 HB3 0.03 0.06 0.07 -0.04 1.41 1.52 2ofiA1 SER 142 H -0.00 0.03 -0.20 -0.55 8.46 7.74 2ofiA1 SER 142 HA -0.08 0.16 0.34 -0.75 4.49 4.15 2ofiA1 SER 142 HB2 0.06 0.08 0.02 -0.04 3.95 4.07 2ofiA1 SER 142 HB3 0.21 0.07 0.03 -0.04 3.93 4.20 2ofiA1 ASP 143 H -0.04 0.51 -0.16 -0.55 8.40 8.16 2ofiA1 ASP 143 HA -0.04 -0.07 0.39 -0.75 4.63 4.15 2ofiA1 ASP 143 HB2 -0.02 0.20 0.20 -0.04 2.71 3.04 2ofiA1 ASP 143 HB3 -0.02 -0.01 0.00 -0.04 2.70 2.63 2ofiA1 ALA 144 H -0.02 0.45 -0.22 -0.55 8.40 8.05 2ofiA1 ALA 144 HA 0.03 -0.00 0.41 -0.75 4.34 4.02 2ofiA1 ALA 144 HB3 0.16 0.04 0.11 -0.04 1.41 1.69 2ofiA1 LEU 145 H -0.30 0.61 -0.07 -0.55 8.37 8.07 2ofiA1 LEU 145 HA -1.40 0.06 0.46 -0.75 4.35 2.71 2ofiA1 LEU 145 HB2 -1.04 0.06 0.08 -0.04 1.64 0.70 2ofiA1 LEU 145 HB3 -0.39 -0.01 0.12 -0.04 1.64 1.33 2ofiA1 LEU 145 HG -0.37 -0.03 -0.26 -0.04 1.64 0.94 2ofiA1 LEU 145 HD13 -0.78 -0.00 -0.00 -0.04 0.93 0.11 2ofiA1 LEU 145 HD23 -0.18 0.01 -0.05 -0.04 0.89 0.63 2ofiA1 ALA 146 H -0.17 0.61 -0.16 -0.55 8.40 8.13 2ofiA1 ALA 146 HA -0.10 0.10 0.41 -0.75 4.34 3.99 2ofiA1 ALA 146 HB3 -0.06 -0.00 -0.03 -0.04 1.41 1.28 2ofiA1 LYS 147 H -0.05 0.41 -0.26 -0.55 8.42 7.97 2ofiA1 LYS 147 HA 0.01 -0.02 0.35 -0.75 4.32 3.91 2ofiA1 LYS 147 HB2 0.01 0.01 0.13 -0.04 1.87 1.98 2ofiA1 LYS 147 HB3 0.03 0.12 0.18 -0.04 1.79 2.07 2ofiA1 LYS 147 HG2 0.05 0.02 -0.12 -0.04 1.46 1.36 2ofiA1 LYS 147 HG3 0.03 -0.06 0.04 -0.04 1.46 1.43 2ofiA1 LYS 147 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.64 2ofiA1 LYS 147 HD3 0.04 0.03 -0.01 -0.04 1.68 1.70 2ofiA1 LYS 147 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 2ofiA1 LYS 147 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 2ofiA1 ALA 148 H 0.03 0.53 -0.15 -0.55 8.40 8.25 2ofiA1 ALA 148 HA 0.16 -0.01 0.38 -0.75 4.34 4.12 2ofiA1 ALA 148 HB3 0.37 0.02 0.08 -0.04 1.41 1.84 2ofiA1 LEU 149 H 0.04 0.67 -0.08 -0.55 8.37 8.44 2ofiA1 LEU 149 HA 0.05 0.05 0.49 -0.75 4.35 4.19 2ofiA1 LEU 149 HB2 -0.06 0.12 0.12 -0.04 1.64 1.78 2ofiA1 LEU 149 HB3 -0.11 -0.09 -0.06 -0.04 1.64 1.34 2ofiA1 LEU 149 HG -0.02 0.07 0.01 -0.04 1.64 1.66 2ofiA1 LEU 149 HD13 -0.27 -0.02 -0.11 -0.04 0.93 0.49 2ofiA1 LEU 149 HD23 -0.53 -0.01 -0.04 -0.04 0.89 0.27 2ofiA1 LYS 150 H 0.06 0.58 -0.17 -0.55 8.42 8.34 2ofiA1 LYS 150 HA 0.12 0.15 0.44 -0.75 4.32 4.27 2ofiA1 LYS 150 HB2 0.04 0.11 0.17 -0.04 1.87 2.15 2ofiA1 LYS 150 HB3 0.04 -0.07 -0.00 -0.04 1.79 1.72 2ofiA1 LYS 150 HG2 0.03 -0.05 -0.01 -0.04 1.46 1.39 2ofiA1 LYS 150 HG3 0.04 0.08 -0.01 -0.04 1.46 1.52 2ofiA1 LYS 150 HD2 -0.01 0.02 -0.13 -0.04 1.69 1.54 2ofiA1 LYS 150 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 2ofiA1 LYS 150 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.85 2ofiA1 LYS 150 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 2ofiA1 LYS 151 H 0.08 0.52 -0.11 -0.55 8.42 8.36 2ofiA1 LYS 151 HA 0.06 -0.03 0.44 -0.75 4.32 4.04 2ofiA1 LYS 151 HB2 0.07 -0.03 0.12 -0.04 1.87 1.98 2ofiA1 LYS 151 HB3 0.09 0.19 0.12 -0.04 1.79 2.15 2ofiA1 LYS 151 HG2 0.06 0.04 -0.19 -0.04 1.46 1.33 2ofiA1 LYS 151 HG3 0.05 -0.06 0.07 -0.04 1.46 1.47 2ofiA1 LYS 151 HD2 0.06 -0.05 -0.00 -0.04 1.69 1.65 2ofiA1 LYS 151 HD3 0.08 0.02 -0.01 -0.04 1.68 1.72 2ofiA1 LYS 151 HE2 0.05 0.02 -0.03 -0.04 2.99 2.99 2ofiA1 LYS 151 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 2ofiA1 ARG 152 H 0.15 0.29 -0.55 -0.55 8.46 7.80 2ofiA1 ARG 152 HA 0.07 0.09 0.63 -0.75 4.34 4.37 2ofiA1 ARG 152 HB2 0.25 0.05 0.14 -0.04 1.90 2.30 2ofiA1 ARG 152 HB3 0.20 -0.01 0.13 -0.04 1.80 2.08 2ofiA1 ARG 152 HG2 -0.00 -0.03 -0.00 -0.04 1.67 1.59 2ofiA1 ARG 152 HG3 0.04 -0.00 -0.07 -0.04 1.67 1.60 2ofiA1 ARG 152 HD2 -0.30 0.03 -0.12 -0.04 3.22 2.79 2ofiA1 ARG 152 HD3 -0.34 -0.02 -0.05 -0.04 3.22 2.77 2ofiA1 GLY 153 H 0.13 0.40 -0.34 -0.55 8.43 8.07 2ofiA1 GLY 153 HA2 0.03 -0.02 0.24 -0.51 4.01 3.76 2ofiA1 GLY 153 HA3 -0.02 0.10 0.57 -0.51 4.01 4.14 2ofiA1 PHE 154 H 0.38 0.45 -0.03 -0.55 8.34 8.59 2ofiA1 PHE 154 HA 0.07 0.07 0.45 -0.75 4.62 4.46 2ofiA1 PHE 154 HB2 0.06 -0.03 -0.20 -0.04 3.15 2.94 2ofiA1 PHE 154 HB3 0.06 0.00 -0.12 -0.04 3.06 2.96 2ofiA1 PHE 154 HD2 0.07 0.07 -0.07 -0.04 7.28 7.32 2ofiA1 PHE 154 HE2 0.07 0.03 -0.09 -0.04 7.38 7.35 2ofiA1 PHE 154 HZ 0.06 -0.03 -0.11 -0.04 7.32 7.21 2ofiA1 LYS 155 H 0.20 0.28 0.13 -0.55 8.42 8.48 2ofiA1 LYS 155 HA 0.10 0.15 0.83 -0.75 4.32 4.64 2ofiA1 LYS 155 HB2 0.21 0.00 -0.00 -0.04 1.87 2.04 2ofiA1 LYS 155 HB3 0.23 -0.09 0.02 -0.04 1.79 1.91 2ofiA1 LYS 155 HG2 0.07 0.14 -0.20 -0.04 1.46 1.42 2ofiA1 LYS 155 HG3 0.10 -0.04 -0.06 -0.04 1.46 1.42 2ofiA1 LYS 155 HD2 0.08 -0.11 -0.05 -0.04 1.69 1.57 2ofiA1 LYS 155 HD3 0.07 0.18 -0.27 -0.04 1.68 1.62 2ofiA1 LYS 155 HE2 0.04 0.11 -0.11 -0.04 2.99 2.98 2ofiA1 LYS 155 HE3 0.04 -0.01 -0.07 -0.04 2.99 2.92 2ofiA1 PHE 156 H -0.06 0.10 0.09 -0.55 8.34 7.92 2ofiA1 PHE 156 HA -0.00 -0.06 0.34 -0.75 4.62 4.14 2ofiA1 PHE 156 HB2 -0.02 0.15 -0.10 -0.04 3.15 3.15 2ofiA1 PHE 156 HB3 -0.04 0.01 0.29 -0.04 3.06 3.28 2ofiA1 PHE 156 HD2 -0.03 0.04 -0.04 -0.04 7.28 7.22 2ofiA1 PHE 156 HE2 -0.02 0.00 -0.09 -0.04 7.38 7.23 2ofiA1 PHE 156 HZ 0.08 -0.06 -0.07 -0.04 7.32 7.23 2ofiA1 VAL 157 H -0.01 0.04 -0.20 -0.55 8.24 7.52 2ofiA1 VAL 157 HA -0.01 0.19 0.67 -0.75 4.13 4.24 2ofiA1 VAL 157 HB -0.05 0.01 0.05 -0.04 2.12 2.08 2ofiA1 VAL 157 HG13 0.04 0.08 -0.34 -0.04 0.97 0.70 2ofiA1 VAL 157 HG23 0.07 -0.03 -0.33 -0.04 0.95 0.62 2ofiA1 GLY 158 H -0.03 0.07 -0.05 -0.55 8.43 7.88 2ofiA1 GLY 158 HA2 -0.04 0.23 0.53 -0.51 4.01 4.22 2ofiA1 GLY 158 HA3 -0.04 -0.02 0.33 -0.51 4.01 3.77 2ofiA1 THR 159 H -0.03 0.17 0.13 -0.55 8.28 8.00 2ofiA1 THR 159 HA -0.03 0.23 0.16 -0.75 4.39 3.99 2ofiA1 THR 159 HB -0.03 0.07 0.08 -0.04 4.32 4.40 2ofiA1 THR 159 HG23 -0.03 0.01 -0.03 -0.04 1.22 1.14 2ofiA1 THR 160 H -0.01 0.02 -0.22 -0.55 8.28 7.52 2ofiA1 THR 160 HA 0.04 0.36 0.51 -0.75 4.39 4.54 2ofiA1 THR 160 HB 0.01 -0.08 0.07 -0.04 4.32 4.28 2ofiA1 THR 160 HG23 0.02 0.05 -0.03 -0.04 1.22 1.22 2ofiA1 ILE 161 H 0.00 -0.04 -0.18 -0.55 8.25 7.49 2ofiA1 ILE 161 HA 0.00 0.08 0.37 -0.75 4.18 3.88 2ofiA1 ILE 161 HB -0.01 -0.09 -0.02 -0.04 1.89 1.73 2ofiA1 ILE 161 HG12 0.04 0.20 -0.09 -0.04 1.49 1.60 2ofiA1 ILE 161 HG13 0.02 -0.15 -0.03 -0.04 1.21 1.01 2ofiA1 ILE 161 HG23 -0.01 0.08 -0.25 -0.04 0.93 0.71 2ofiA1 ILE 161 HD13 0.06 0.01 -0.09 -0.04 0.88 0.82 2ofiA1 CYS 162 H -0.01 0.52 -0.34 -0.55 8.50 8.12 2ofiA1 CYS 162 HA -0.02 0.07 0.31 -0.75 4.58 4.18 2ofiA1 CYS 162 HB2 -0.04 -0.01 0.03 -0.04 2.97 2.91 2ofiA1 CYS 162 HB3 -0.08 -0.04 -0.05 -0.04 2.97 2.76 2ofiA1 TYR 163 H 0.10 0.41 -0.22 -0.55 8.29 8.03 2ofiA1 TYR 163 HA -0.10 0.02 0.47 -0.75 4.56 4.20 2ofiA1 TYR 163 HB2 -0.06 -0.19 0.14 -0.04 3.06 2.90 2ofiA1 TYR 163 HB3 -0.06 0.26 0.11 -0.04 2.98 3.25 2ofiA1 TYR 163 HD2 -0.07 -0.02 -0.15 -0.04 7.15 6.87 2ofiA1 TYR 163 HE2 -0.05 0.05 -0.10 -0.04 6.85 6.71 2ofiA1 SER 164 H 0.01 0.54 -0.06 -0.55 8.46 8.39 2ofiA1 SER 164 HA -0.20 0.01 0.45 -0.75 4.49 3.99 2ofiA1 SER 164 HB2 -0.08 0.08 0.12 -0.04 3.95 4.03 2ofiA1 SER 164 HB3 -0.20 -0.10 0.00 -0.04 3.93 3.59 2ofiA1 PHE 165 H 0.02 0.55 -0.25 -0.55 8.34 8.11 2ofiA1 PHE 165 HA -0.23 -0.04 0.33 -0.75 4.62 3.93 2ofiA1 PHE 165 HB2 -0.14 -0.05 0.09 -0.04 3.15 3.00 2ofiA1 PHE 165 HB3 -0.18 0.17 0.17 -0.04 3.06 3.18 2ofiA1 PHE 165 HD2 -0.17 0.04 0.06 -0.04 7.28 7.17 2ofiA1 PHE 165 HE2 -0.14 0.08 0.06 -0.04 7.38 7.34 2ofiA1 PHE 165 HZ -0.08 -0.07 -0.01 -0.04 7.32 7.11 2ofiA1 GLN 167 HA -0.75 -0.03 0.32 -0.75 4.36 3.15 2ofiA1 GLN 167 HB2 -0.41 0.13 0.08 -0.04 2.15 1.92 2ofiA1 GLN 167 HB3 -0.80 -0.12 -0.10 -0.04 2.02 0.96 2ofiA1 GLN 167 HG2 -0.50 -0.11 -0.03 -0.04 2.40 1.73 2ofiA1 GLN 167 HG3 -1.00 0.22 0.04 -0.04 2.39 1.61 2ofiA1 GLN 167 HE21 0.20 -0.01 -0.05 -0.04 6.97 7.07 2ofiA1 GLN 167 HE22 0.14 -0.04 -0.05 -0.04 7.69 7.70 2ofiA1 ALA 168 H -0.54 0.69 -0.78 -0.55 8.40 7.22 2ofiA1 ALA 168 HA -1.04 -0.11 0.38 -0.75 4.34 2.81 2ofiA1 ALA 168 HB3 -0.19 -0.01 0.06 -0.04 1.41 1.23 2ofiA1 CYS 169 H -0.63 0.63 0.19 -0.55 8.50 8.14 2ofiA1 CYS 169 HA -0.23 0.19 0.60 -0.75 4.58 4.39 2ofiA1 CYS 169 HB2 -0.87 0.07 0.08 -0.04 2.97 2.21 2ofiA1 CYS 169 HB3 -0.30 -0.07 0.18 -0.04 2.97 2.75 2ofiA1 GLY 170 H -0.55 0.26 -0.48 -0.55 8.43 7.12 2ofiA1 GLY 170 HA2 -0.37 0.24 0.17 -0.51 4.01 3.54 2ofiA1 GLY 170 HA3 -0.14 0.07 -0.31 -0.51 4.01 3.12 2ofiA1 LEU 171 H -0.58 0.06 -0.38 -0.55 8.37 6.92 2ofiA1 LEU 171 HA -0.84 0.10 0.41 -0.75 4.35 3.27 2ofiA1 LEU 171 HB2 -0.65 -0.00 -0.11 -0.04 1.64 0.83 2ofiA1 LEU 171 HB3 -0.59 -0.04 -0.09 -0.04 1.64 0.88 2ofiA1 LEU 171 HG -2.41 0.02 -0.09 -0.04 1.64 -0.87 2ofiA1 LEU 171 HD13 -1.02 0.02 -0.19 -0.04 0.93 -0.30 2ofiA1 LEU 171 HD23 -0.66 -0.02 -0.18 -0.04 0.89 -0.01 2ofiA1 VAL 172 H -0.42 0.15 -0.15 -0.55 8.24 7.27 2ofiA1 VAL 172 HA -0.14 0.13 0.64 -0.75 4.13 4.01 2ofiA1 VAL 172 HB -0.09 0.04 0.02 -0.04 2.12 2.05 2ofiA1 VAL 172 HG13 -0.07 -0.04 -0.14 -0.04 0.97 0.69 2ofiA1 VAL 172 HG23 -0.45 -0.01 -0.13 -0.04 0.95 0.32 2ofiA1 ASN 173 H -0.10 0.76 0.11 -0.55 8.53 8.76 2ofiA1 ASN 173 HA -0.28 0.19 0.98 -0.75 4.76 4.90 2ofiA1 ASN 173 HB2 -0.09 0.11 -0.08 -0.04 2.88 2.78 2ofiA1 ASN 173 HB3 -0.07 -0.05 0.16 -0.04 2.79 2.80 2ofiA1 ASN 173 HD21 -0.04 0.06 0.05 -0.04 7.03 7.06 2ofiA1 ASN 173 HD22 -0.07 0.01 0.03 -0.04 7.74 7.68 2ofiA1 ASP 174 H -0.42 0.26 0.00 -0.55 8.40 7.70 2ofiA1 ASP 174 HA 0.12 0.15 0.81 -0.75 4.63 4.96 2ofiA1 ASP 174 HB2 -0.03 0.07 0.00 -0.04 2.71 2.72 2ofiA1 ASP 174 HB3 0.33 -0.08 0.12 -0.04 2.70 3.04 2ofiA1 HIS 175 H 0.23 0.17 -0.26 -0.55 8.41 8.01 2ofiA1 HIS 175 HA 0.50 -0.08 0.52 -0.75 4.63 4.82 2ofiA1 HIS 175 HB2 0.16 0.08 -0.05 -0.04 3.26 3.41 2ofiA1 HIS 175 HB3 0.19 -0.01 -0.18 -0.04 3.20 3.16 2ofiA1 HIS 175 HD2 -0.01 0.04 -0.05 -0.04 6.97 6.91 2ofiA1 HIS 175 HE1 -0.65 0.10 0.00 -0.04 7.75 7.16 2ofiA1 ILE 176 H 0.23 -0.07 0.09 -0.55 8.25 7.95 2ofiA1 ILE 176 HA 0.14 0.20 0.23 -0.75 4.18 4.00 2ofiA1 ILE 176 HB 0.02 0.00 -0.16 -0.04 1.89 1.71 2ofiA1 ILE 176 HG12 0.04 -0.10 0.03 -0.04 1.49 1.41 2ofiA1 ILE 176 HG13 0.03 -0.12 -0.22 -0.04 1.21 0.86 2ofiA1 ILE 176 HG23 0.10 -0.02 -0.26 -0.04 0.93 0.71 2ofiA1 ILE 176 HD13 -0.03 0.06 -0.07 -0.04 0.88 0.79 2ofiA1 THR 177 H -0.09 0.50 0.20 -0.55 8.28 8.34 2ofiA1 THR 177 HA -1.16 0.15 0.12 -0.75 4.39 2.76 2ofiA1 THR 177 HB -0.24 0.01 -0.04 -0.04 4.32 4.01 2ofiA1 THR 177 HG23 -0.20 0.07 -0.21 -0.04 1.22 0.83 2ofiA1 GLY 178 H -0.06 -0.02 -0.31 -0.55 8.43 7.50 2ofiA1 GLY 178 HA2 -0.02 0.14 0.47 -0.51 4.01 4.09 2ofiA1 GLY 178 HA3 -0.02 -0.06 0.21 -0.51 4.01 3.63 2ofiA1 CYS 179 H 0.03 0.43 -0.44 -0.55 8.50 7.96 2ofiA1 CYS 179 HA 0.06 0.15 0.21 -0.75 4.58 4.25 2ofiA1 CYS 179 HB2 0.09 -0.17 -0.13 -0.04 2.97 2.71 2ofiA1 CYS 179 HB3 0.15 0.20 -0.06 -0.04 2.97 3.21 2ofiA1 PHE 180 H 0.32 0.71 0.32 -0.55 8.34 9.13 2ofiA1 PHE 180 HA 0.01 0.09 0.38 -0.75 4.62 4.35 2ofiA1 PHE 180 HB2 -0.01 -0.05 0.14 -0.04 3.15 3.19 2ofiA1 PHE 180 HB3 -0.01 0.15 0.20 -0.04 3.06 3.37 2ofiA1 PHE 180 HD2 0.00 0.12 -0.00 -0.04 7.28 7.35 2ofiA1 PHE 180 HE2 0.05 -0.04 -0.05 -0.04 7.38 7.30 2ofiA1 PHE 180 HZ 0.04 -0.03 -0.02 -0.04 7.32 7.27 2ofiA1 CYS 181 H -0.52 -0.07 -0.40 -0.55 8.50 6.96 2ofiA1 CYS 181 HA -0.54 0.17 0.67 -0.75 4.58 4.13 2ofiA1 CYS 181 HB2 -1.23 -0.13 -0.04 -0.04 2.97 1.52 2ofiA1 CYS 181 HB3 -0.97 0.08 0.05 -0.04 2.97 2.09 2ofiA1 HIS 182 H -0.02 0.37 -0.35 -0.55 8.41 7.87 2ofiA1 HIS 182 HA -0.00 0.03 0.36 -0.75 4.63 4.27 2ofiA1 HIS 182 HB2 0.04 0.09 -0.10 -0.04 3.26 3.25 2ofiA1 HIS 182 HB3 0.00 0.01 -0.05 -0.04 3.20 3.12 2ofiA1 HIS 182 HD2 0.01 -0.14 -0.49 -0.04 6.97 6.31 2ofiA1 HIS 182 HE1 0.05 0.30 -0.08 -0.04 7.75 7.97 2ofiA1 PRO 183 HA -0.08 0.08 0.49 -0.51 4.44 4.41 2ofiA1 PRO 183 HB2 -0.12 -0.04 0.20 -0.04 2.28 2.28 2ofiA1 PRO 183 HB3 -0.12 0.05 0.12 -0.04 2.02 2.03 2ofiA1 PRO 183 HG2 -0.34 -0.00 0.10 -0.04 2.03 1.74 2ofiA1 PRO 183 HG3 -0.18 0.05 0.09 -0.04 2.03 1.95 2ofiA1 PRO 183 HD2 -0.83 0.07 0.11 -0.04 3.68 2.98 2ofiA1 PRO 183 HD3 -0.21 0.21 0.20 -0.04 3.65 3.81 2ofiA1 GLY 184 H 0.07 0.56 -0.04 -0.55 8.43 8.47 2ofiA1 GLY 184 HA2 0.22 0.10 0.12 -0.51 4.01 3.93 2ofiA1 GLY 184 HA3 0.16 0.07 0.08 -0.51 4.01 3.81