============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 8 1.000 20.336 44.636 11.801 -99.200 -91.000 HIS 10 0.900 15.613 44.551 16.624 -99.200 -91.000 TRP 16 1.040 5.957 40.154 35.244 -99.200 -91.000 TRP6 16 1.020 6.596 38.582 36.862 -99.200 -91.000 TYR 26 0.840 2.837 31.233 24.960 -99.200 -91.000 HIS 29 0.900 4.624 36.502 24.116 -99.200 -91.000 PHE 33 1.000 10.383 38.279 22.004 -99.200 -91.000 TRP 41 1.040 19.104 42.083 7.130 -99.200 -91.000 TRP6 41 1.020 18.620 42.467 4.846 -99.200 -91.000 TRP 42 1.040 13.084 43.330 4.871 -99.200 -91.000 TRP6 42 1.020 13.694 43.314 2.604 -99.200 -91.000 TYR 45 0.840 22.080 45.707 6.171 -99.200 -91.000 HIS 46 0.900 13.557 49.279 1.110 -99.200 -91.000 TRP 51 1.040 8.806 42.998 6.435 -99.200 -91.000 TRP6 51 1.020 8.696 41.664 8.366 -99.200 -91.000 TYR 52 0.840 3.645 51.970 8.299 -99.200 -91.000 HIS 53 0.900 10.526 53.096 2.930 -99.200 -91.000 PHE 64 1.000 7.980 36.260 7.206 -99.200 -91.000 PHE 70 1.000 11.274 27.482 19.882 -99.200 -91.000 HIS 78 0.900 22.245 37.699 30.643 -99.200 -91.000 HIS 83 0.900 24.415 37.564 16.884 -99.200 -91.000 TRP 85 1.040 22.823 34.540 8.097 -99.200 -91.000 TRP6 85 1.020 22.631 33.810 10.342 -99.200 -91.000 PHE 96 1.000 15.519 38.315 5.575 -99.200 -91.000 PHE 108 1.000 15.170 32.946 18.960 -99.200 -91.000 PHE 112 1.000 12.217 33.103 11.398 -99.200 -91.000 PHE 116 1.000 11.104 39.293 -2.473 -99.200 -91.000 PHE 122 1.000 -2.360 39.222 -0.256 -99.200 -91.000 HIS 130 0.900 13.558 47.822 -6.264 -99.200 -91.000 HIS 138 0.900 24.219 43.242 3.482 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oafA1 GLN 2 HA 0.10 -0.04 0.18 -0.75 4.36 3.84 2oafA1 GLN 2 HB2 0.14 -0.04 0.01 -0.04 2.15 2.21 2oafA1 GLN 2 HB3 0.26 -0.07 -0.02 -0.04 2.02 2.15 2oafA1 GLN 2 HG2 0.34 0.20 -0.28 -0.04 2.40 2.61 2oafA1 GLN 2 HG3 0.14 -0.04 -0.04 -0.04 2.39 2.42 2oafA1 GLN 2 HE21 0.14 0.14 0.00 -0.04 6.97 7.22 2oafA1 GLN 2 HE22 0.11 -0.03 -0.04 -0.04 7.69 7.69 2oafA1 PRO 3 HA 0.10 0.08 0.57 -0.51 4.44 4.68 2oafA1 PRO 3 HB2 -0.03 0.06 -0.06 -0.04 2.28 2.20 2oafA1 PRO 3 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 2oafA1 PRO 3 HG2 -0.00 0.01 -0.02 -0.04 2.03 1.98 2oafA1 PRO 3 HG3 0.01 0.01 0.02 -0.04 2.03 2.03 2oafA1 PRO 3 HD2 0.06 0.09 0.13 -0.04 3.68 3.92 2oafA1 PRO 3 HD3 0.05 0.10 0.09 -0.04 3.65 3.85 2oafA1 ARG 4 H -0.05 0.04 0.11 -0.55 8.46 8.02 2oafA1 ARG 4 HA -1.25 0.00 0.36 -0.75 4.34 2.70 2oafA1 ARG 4 HB2 -0.53 0.00 -0.03 -0.04 1.90 1.30 2oafA1 ARG 4 HB3 -0.09 0.00 0.05 -0.04 1.80 1.72 2oafA1 ARG 4 HG2 -0.10 -0.05 0.09 -0.04 1.67 1.56 2oafA1 ARG 4 HG3 -0.21 0.00 -0.03 -0.04 1.67 1.39 2oafA1 ARG 4 HD2 -0.46 0.00 -0.05 -0.04 3.22 2.67 2oafA1 ARG 4 HD3 -0.12 0.00 0.01 -0.04 3.22 3.06 2oafA1 PRO 5 HA -0.23 0.09 0.52 -0.51 4.44 4.31 2oafA1 PRO 5 HB2 -0.20 -0.16 0.04 -0.04 2.28 1.91 2oafA1 PRO 5 HB3 -0.28 0.08 0.10 -0.04 2.02 1.89 2oafA1 PRO 5 HG2 -0.53 -0.05 -0.02 -0.04 2.03 1.39 2oafA1 PRO 5 HG3 -0.74 0.19 0.04 -0.04 2.03 1.49 2oafA1 PRO 5 HD2 -2.34 0.05 0.13 -0.04 3.68 1.48 2oafA1 PRO 5 HD3 -1.68 0.30 0.17 -0.04 3.65 2.39 2oafA1 ASP 6 H -0.11 0.14 0.16 -0.55 8.40 8.05 2oafA1 ASP 6 HA -0.05 0.11 0.48 -0.75 4.63 4.42 2oafA1 ASP 6 HB2 -0.04 -0.03 0.09 -0.04 2.71 2.70 2oafA1 ASP 6 HB3 -0.02 0.03 0.02 -0.04 2.70 2.69 2oafA1 SER 7 H -0.07 -0.00 -0.28 -0.55 8.46 7.56 2oafA1 SER 7 HA 0.05 0.09 0.34 -0.75 4.49 4.22 2oafA1 SER 7 HB2 0.09 0.04 0.08 -0.04 3.95 4.12 2oafA1 SER 7 HB3 0.01 -0.09 0.05 -0.04 3.93 3.86 2oafA1 ALA 8 H -0.04 0.28 -0.62 -0.55 8.40 7.48 2oafA1 ALA 8 HA 0.26 0.05 0.24 -0.75 4.34 4.14 2oafA1 ALA 8 HB3 0.09 -0.02 -0.06 -0.04 1.41 1.38 2oafA1 PHE 9 H 0.56 0.23 0.33 -0.55 8.34 8.90 2oafA1 PHE 9 HA 0.12 0.03 0.65 -0.75 4.62 4.67 2oafA1 PHE 9 HB2 0.33 0.04 0.20 -0.04 3.15 3.68 2oafA1 PHE 9 HB3 0.53 0.14 0.27 -0.04 3.06 3.96 2oafA1 PHE 9 HD2 0.16 0.01 -0.02 -0.04 7.28 7.39 2oafA1 PHE 9 HE2 -0.02 -0.03 -0.12 -0.04 7.38 7.17 2oafA1 PHE 9 HZ -0.01 -0.08 -0.12 -0.04 7.32 7.08 2oafA1 VAL 10 H -0.55 0.17 0.17 -0.55 8.24 7.49 2oafA1 VAL 10 HA -0.33 0.30 0.88 -0.75 4.13 4.23 2oafA1 VAL 10 HB -0.33 -0.03 0.10 -0.04 2.12 1.83 2oafA1 VAL 10 HG13 -0.34 -0.05 -0.31 -0.04 0.97 0.23 2oafA1 VAL 10 HG23 -0.56 0.05 -0.18 -0.04 0.95 0.21 2oafA1 HIS 11 H -0.15 0.70 0.22 -0.55 8.41 8.63 2oafA1 HIS 11 HA -0.26 0.14 0.93 -0.75 4.63 4.69 2oafA1 HIS 11 HB2 0.08 0.03 0.05 -0.04 3.26 3.39 2oafA1 HIS 11 HB3 0.01 0.00 0.18 -0.04 3.20 3.35 2oafA1 HIS 11 HD2 0.03 -0.05 -0.25 -0.04 6.97 6.65 2oafA1 HIS 11 HE1 0.01 -0.05 0.01 -0.04 7.75 7.68 2oafA1 ASP 12 H -0.40 0.16 0.10 -0.55 8.40 7.71 2oafA1 ASP 12 HA -0.23 0.19 0.72 -0.75 4.63 4.56 2oafA1 ASP 12 HB2 -0.22 -0.01 0.10 -0.04 2.71 2.53 2oafA1 ASP 12 HB3 -0.17 -0.01 -0.09 -0.04 2.70 2.39 2oafA1 VAL 13 H -0.18 0.75 0.34 -0.55 8.24 8.60 2oafA1 VAL 13 HA -0.21 0.13 0.87 -0.75 4.13 4.17 2oafA1 VAL 13 HB -0.22 0.02 0.15 -0.04 2.12 2.02 2oafA1 VAL 13 HG13 -0.76 -0.03 -0.23 -0.04 0.97 -0.09 2oafA1 VAL 13 HG23 0.03 0.01 -0.14 -0.04 0.95 0.81 2oafA1 ARG 14 H -0.13 0.19 0.07 -0.55 8.46 8.03 2oafA1 ARG 14 HA -0.09 0.12 0.87 -0.75 4.34 4.49 2oafA1 ARG 14 HB2 -0.06 0.00 0.03 -0.04 1.90 1.83 2oafA1 ARG 14 HB3 -0.05 -0.02 0.10 -0.04 1.80 1.79 2oafA1 ARG 14 HG2 -0.02 0.03 -0.21 -0.04 1.67 1.43 2oafA1 ARG 14 HG3 -0.03 0.04 0.01 -0.04 1.67 1.65 2oafA1 ARG 14 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 2oafA1 ARG 14 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.14 2oafA1 VAL 15 H -0.06 0.27 0.15 -0.55 8.24 8.04 2oafA1 VAL 15 HA -0.07 0.07 0.63 -0.75 4.13 4.01 2oafA1 VAL 15 HB 0.02 0.14 -0.13 -0.04 2.12 2.11 2oafA1 VAL 15 HG13 0.15 -0.01 -0.29 -0.04 0.97 0.78 2oafA1 VAL 15 HG23 -0.19 0.01 -0.13 -0.04 0.95 0.60 2oafA1 THR 16 H 0.09 0.12 0.11 -0.55 8.28 8.06 2oafA1 THR 16 HA 0.10 0.33 0.97 -0.75 4.39 5.03 2oafA1 THR 16 HB 0.14 -0.06 0.14 -0.04 4.32 4.50 2oafA1 THR 16 HG23 0.04 0.06 -0.27 -0.04 1.22 1.02 2oafA1 TRP 17 H 0.31 0.22 0.13 -0.55 7.97 8.08 2oafA1 TRP 17 HA 0.03 0.12 0.45 -0.75 4.62 4.46 2oafA1 TRP 17 HB2 0.01 0.05 0.14 -0.04 3.23 3.39 2oafA1 TRP 17 HB3 0.01 -0.06 0.14 -0.04 3.23 3.29 2oafA1 TRP 17 HD1 0.01 -0.04 -0.11 -0.04 7.22 7.04 2oafA1 TRP 17 HE1 0.00 0.01 -0.06 -0.04 10.20 10.12 2oafA1 TRP 17 HE3 0.01 -0.02 0.02 -0.04 7.59 7.56 2oafA1 TRP 17 HZ2 0.00 0.00 -0.03 -0.04 7.44 7.38 2oafA1 TRP 17 HZ3 0.01 0.02 -0.01 -0.04 7.13 7.10 2oafA1 TRP 17 HH2 0.00 0.01 -0.02 -0.04 7.19 7.15 2oafA1 GLY 18 H 0.22 0.05 -0.22 -0.55 8.43 7.94 2oafA1 GLY 18 HA2 -0.10 0.16 0.28 -0.51 4.01 3.84 2oafA1 GLY 18 HA3 0.08 0.02 0.25 -0.51 4.01 3.85 2oafA1 ASP 19 H 0.06 0.25 -0.39 -0.55 8.40 7.77 2oafA1 ASP 19 HA -0.03 0.11 0.70 -0.75 4.63 4.65 2oafA1 ASP 19 HB2 0.17 0.18 0.04 -0.04 2.71 3.07 2oafA1 ASP 19 HB3 0.30 -0.06 0.09 -0.04 2.70 3.00 2oafA1 CYS 20 H -0.08 0.45 -0.28 -0.55 8.50 8.05 2oafA1 CYS 20 HA 0.04 0.04 0.63 -0.75 4.58 4.54 2oafA1 CYS 20 HB2 -0.25 0.16 0.05 -0.04 2.97 2.89 2oafA1 CYS 20 HB3 -0.10 -0.02 -0.19 -0.04 2.97 2.62 2oafA1 ASP 21 H -0.03 0.51 0.26 -0.55 8.40 8.58 2oafA1 ASP 21 HA -0.18 0.23 0.72 -0.75 4.63 4.65 2oafA1 ASP 21 HB2 -0.13 0.05 0.21 -0.04 2.71 2.79 2oafA1 ASP 21 HB3 -0.10 -0.03 0.10 -0.04 2.70 2.63 2oafA1 PRO 22 HA -0.12 0.15 0.51 -0.51 4.44 4.47 2oafA1 PRO 22 HB2 -0.06 0.02 0.04 -0.04 2.28 2.25 2oafA1 PRO 22 HB3 -0.06 0.05 0.15 -0.04 2.02 2.12 2oafA1 PRO 22 HG2 -0.08 0.05 0.09 -0.04 2.03 2.04 2oafA1 PRO 22 HG3 -0.11 0.08 0.08 -0.04 2.03 2.04 2oafA1 PRO 22 HD2 -0.11 0.08 0.20 -0.04 3.68 3.82 2oafA1 PRO 22 HD3 -0.16 0.14 0.23 -0.04 3.65 3.82 2oafA1 ALA 23 H -0.05 0.02 -0.44 -0.55 8.40 7.38 2oafA1 ALA 23 HA -0.02 0.19 0.70 -0.75 4.34 4.45 2oafA1 ALA 23 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.41 2oafA1 LYS 24 H -0.07 0.57 -0.27 -0.55 8.42 8.10 2oafA1 LYS 24 HA -0.06 0.05 0.22 -0.75 4.32 3.77 2oafA1 LYS 24 HB2 0.02 0.21 -0.03 -0.04 1.87 2.03 2oafA1 LYS 24 HB3 0.03 -0.07 0.14 -0.04 1.79 1.85 2oafA1 LYS 24 HG2 0.00 -0.01 -0.08 -0.04 1.46 1.34 2oafA1 LYS 24 HG3 -0.01 0.06 -0.42 -0.04 1.46 1.05 2oafA1 LYS 24 HD2 0.03 0.02 -0.09 -0.04 1.69 1.61 2oafA1 LYS 24 HD3 0.05 -0.04 -0.03 -0.04 1.68 1.62 2oafA1 LYS 24 HE2 0.05 -0.04 -0.02 -0.04 2.99 2.95 2oafA1 LYS 24 HE3 0.06 -0.01 -0.03 -0.04 2.99 2.97 2oafA1 ILE 25 H -0.01 0.05 -0.18 -0.55 8.25 7.55 2oafA1 ILE 25 HA 0.05 0.24 0.83 -0.75 4.18 4.54 2oafA1 ILE 25 HB 0.05 -0.04 0.09 -0.04 1.89 1.95 2oafA1 ILE 25 HG12 0.01 -0.08 -0.20 -0.04 1.49 1.17 2oafA1 ILE 25 HG13 0.01 0.05 -0.36 -0.04 1.21 0.87 2oafA1 ILE 25 HG23 0.04 0.05 -0.23 -0.04 0.93 0.74 2oafA1 ILE 25 HD13 0.00 -0.00 -0.05 -0.04 0.88 0.78 2oafA1 ALA 26 H 0.09 0.66 0.25 -0.55 8.40 8.85 2oafA1 ALA 26 HA 0.14 0.12 0.24 -0.75 4.34 4.10 2oafA1 ALA 26 HB3 0.21 -0.02 0.01 -0.04 1.41 1.57 2oafA1 TYR 27 H 0.21 0.66 0.43 -0.55 8.29 9.04 2oafA1 TYR 27 HA -0.13 0.02 0.61 -0.75 4.56 4.31 2oafA1 TYR 27 HB2 -0.12 0.08 0.09 -0.04 3.06 3.07 2oafA1 TYR 27 HB3 -0.33 0.04 0.15 -0.04 2.98 2.80 2oafA1 TYR 27 HD2 -0.49 0.05 0.03 -0.04 7.15 6.70 2oafA1 TYR 27 HE2 -0.18 0.07 0.02 -0.04 6.85 6.72 2oafA1 THR 28 H -0.37 0.18 0.21 -0.55 8.28 7.75 2oafA1 THR 28 HA -0.51 0.10 0.36 -0.75 4.39 3.59 2oafA1 THR 28 HB -0.58 -0.04 0.10 -0.04 4.32 3.76 2oafA1 THR 28 HG23 -0.54 0.02 -0.07 -0.04 1.22 0.59 2oafA1 GLY 29 H -1.84 0.07 -0.23 -0.55 8.43 5.88 2oafA1 GLY 29 HA2 -0.45 0.06 0.38 -0.51 4.01 3.50 2oafA1 GLY 29 HA3 -0.76 0.03 0.24 -0.51 4.01 3.01 2oafA1 HIS 30 H -0.48 0.56 -0.43 -0.55 8.41 7.52 2oafA1 HIS 30 HA -0.28 0.12 0.75 -0.75 4.63 4.46 2oafA1 HIS 30 HB2 -0.40 0.14 0.03 -0.04 3.26 3.00 2oafA1 HIS 30 HB3 -0.75 -0.09 0.07 -0.04 3.20 2.40 2oafA1 HIS 30 HD2 -0.07 0.01 -0.08 -0.04 6.97 6.79 2oafA1 HIS 30 HE1 0.02 0.09 0.00 -0.04 7.75 7.83 2oafA1 LEU 31 H -0.33 0.48 -0.09 -0.55 8.37 7.89 2oafA1 LEU 31 HA -0.32 -0.01 0.30 -0.75 4.35 3.57 2oafA1 LEU 31 HB2 -0.18 0.15 0.11 -0.04 1.64 1.68 2oafA1 LEU 31 HB3 -0.32 -0.02 -0.03 -0.04 1.64 1.23 2oafA1 LEU 31 HG -0.21 0.08 -0.06 -0.04 1.64 1.40 2oafA1 LEU 31 HD13 -0.16 0.00 -0.05 -0.04 0.93 0.68 2oafA1 LEU 31 HD23 0.21 -0.03 -0.11 -0.04 0.89 0.92 2oafA1 PRO 32 HA 0.01 0.07 0.50 -0.51 4.44 4.52 2oafA1 PRO 32 HB2 -0.07 0.04 -0.05 -0.04 2.28 2.17 2oafA1 PRO 32 HB3 0.02 0.02 0.02 -0.04 2.02 2.04 2oafA1 PRO 32 HG2 -0.07 0.06 0.00 -0.04 2.03 1.98 2oafA1 PRO 32 HG3 0.01 0.04 -0.01 -0.04 2.03 2.03 2oafA1 PRO 32 HD2 -0.19 0.17 -0.23 -0.04 3.68 3.40 2oafA1 PRO 32 HD3 -0.14 0.23 0.11 -0.04 3.65 3.80 2oafA1 ARG 33 H -0.14 0.25 -0.36 -0.55 8.46 7.66 2oafA1 ARG 33 HA -0.01 0.01 0.44 -0.75 4.34 4.02 2oafA1 ARG 33 HB2 -0.03 0.02 0.10 -0.04 1.90 1.94 2oafA1 ARG 33 HB3 -0.17 0.23 0.16 -0.04 1.80 1.97 2oafA1 ARG 33 HG2 0.12 0.01 -0.23 -0.04 1.67 1.52 2oafA1 ARG 33 HG3 0.08 -0.09 -0.01 -0.04 1.67 1.61 2oafA1 ARG 33 HD2 0.07 -0.03 -0.02 -0.04 3.22 3.20 2oafA1 ARG 33 HD3 0.04 0.01 0.01 -0.04 3.22 3.23 2oafA1 PHE 34 H -0.17 0.50 -0.13 -0.55 8.34 7.99 2oafA1 PHE 34 HA 0.09 -0.00 0.40 -0.75 4.62 4.35 2oafA1 PHE 34 HB2 0.11 0.16 0.12 -0.04 3.15 3.49 2oafA1 PHE 34 HB3 0.19 -0.03 -0.05 -0.04 3.06 3.13 2oafA1 PHE 34 HD2 0.13 -0.03 -0.08 -0.04 7.28 7.26 2oafA1 PHE 34 HE2 0.06 -0.02 -0.08 -0.04 7.38 7.30 2oafA1 PHE 34 HZ 0.03 -0.06 -0.03 -0.04 7.32 7.22 2oafA1 ALA 35 H 0.09 0.59 -0.14 -0.55 8.40 8.39 2oafA1 ALA 35 HA 0.13 0.03 0.35 -0.75 4.34 4.10 2oafA1 ALA 35 HB3 -0.21 0.04 0.01 -0.04 1.41 1.21 2oafA1 LEU 36 H -0.08 0.62 -0.21 -0.55 8.37 8.15 2oafA1 LEU 36 HA -0.06 0.03 0.46 -0.75 4.35 4.02 2oafA1 LEU 36 HB2 -0.02 0.18 0.15 -0.04 1.64 1.92 2oafA1 LEU 36 HB3 0.26 -0.07 -0.03 -0.04 1.64 1.76 2oafA1 LEU 36 HG -0.13 -0.05 0.01 -0.04 1.64 1.43 2oafA1 LEU 36 HD13 -0.48 0.03 -0.06 -0.04 0.93 0.39 2oafA1 LEU 36 HD23 -0.27 -0.00 -0.06 -0.04 0.89 0.51 2oafA1 GLU 37 H 0.08 0.58 -0.20 -0.55 8.60 8.51 2oafA1 GLU 37 HA -0.03 0.00 0.51 -0.75 4.29 4.02 2oafA1 GLU 37 HB2 0.17 0.00 0.17 -0.04 2.09 2.39 2oafA1 GLU 37 HB3 0.07 0.00 0.01 -0.04 1.99 2.03 2oafA1 GLU 37 HG2 0.11 -0.10 0.04 -0.04 2.34 2.35 2oafA1 GLU 37 HG3 0.14 0.22 0.08 -0.04 2.34 2.75 2oafA1 ALA 38 H 0.03 0.51 -0.28 -0.55 8.40 8.11 2oafA1 ALA 38 HA -0.16 0.02 0.46 -0.75 4.34 3.91 2oafA1 ALA 38 HB3 0.15 0.09 0.06 -0.04 1.41 1.66 2oafA1 ILE 39 H -0.17 0.49 -0.11 -0.55 8.25 7.91 2oafA1 ILE 39 HA -0.37 0.10 0.45 -0.75 4.18 3.60 2oafA1 ILE 39 HB -0.12 0.07 0.14 -0.04 1.89 1.93 2oafA1 ILE 39 HG12 -0.55 0.01 -0.06 -0.04 1.49 0.84 2oafA1 ILE 39 HG13 -0.28 0.17 0.01 -0.04 1.21 1.07 2oafA1 ILE 39 HG23 -0.62 -0.01 -0.11 -0.04 0.93 0.14 2oafA1 ILE 39 HD13 -0.11 -0.01 -0.10 -0.04 0.88 0.62 2oafA1 ASP 40 H -0.56 0.60 -0.11 -0.55 8.40 7.79 2oafA1 ASP 40 HA -0.97 0.00 0.48 -0.75 4.63 3.38 2oafA1 ASP 40 HB2 -0.97 0.03 0.15 -0.04 2.71 1.88 2oafA1 ASP 40 HB3 -0.33 0.00 0.19 -0.04 2.70 2.53 2oafA1 ALA 41 H -0.26 0.58 -0.24 -0.55 8.40 7.94 2oafA1 ALA 41 HA -0.10 -0.05 0.45 -0.75 4.34 3.89 2oafA1 ALA 41 HB3 -0.14 0.06 0.11 -0.04 1.41 1.40 2oafA1 TRP 42 H 0.04 0.38 -0.34 -0.55 7.97 7.50 2oafA1 TRP 42 HA -0.90 0.06 0.47 -0.75 4.62 3.50 2oafA1 TRP 42 HB2 -0.15 0.08 0.11 -0.04 3.23 3.23 2oafA1 TRP 42 HB3 -0.53 0.10 0.16 -0.04 3.23 2.92 2oafA1 TRP 42 HD1 0.25 0.07 0.00 -0.04 7.22 7.51 2oafA1 TRP 42 HE1 -0.08 0.08 0.10 -0.04 10.20 10.26 2oafA1 TRP 42 HE3 -1.14 -0.02 -0.38 -0.04 7.59 6.00 2oafA1 TRP 42 HZ2 -0.39 0.10 0.04 -0.04 7.44 7.15 2oafA1 TRP 42 HZ3 -1.12 -0.04 -0.14 -0.04 7.13 5.79 2oafA1 TRP 42 HH2 -0.21 0.05 -0.08 -0.04 7.19 6.91 2oafA1 TRP 43 H 0.10 0.47 -0.06 -0.55 7.97 7.94 2oafA1 TRP 43 HA 0.20 0.07 0.41 -0.75 4.62 4.55 2oafA1 TRP 43 HB2 -0.23 -0.01 0.14 -0.04 3.23 3.09 2oafA1 TRP 43 HB3 0.06 -0.00 -0.09 -0.04 3.23 3.16 2oafA1 TRP 43 HD1 -0.73 -0.03 -0.15 -0.04 7.22 6.27 2oafA1 TRP 43 HE1 0.30 -0.01 -0.09 -0.04 10.20 10.36 2oafA1 TRP 43 HE3 0.24 -0.03 -0.02 -0.04 7.59 7.73 2oafA1 TRP 43 HZ2 0.35 0.00 -0.09 -0.04 7.44 7.66 2oafA1 TRP 43 HZ3 0.22 0.01 -0.07 -0.04 7.13 7.26 2oafA1 TRP 43 HH2 0.39 0.00 -0.10 -0.04 7.19 7.44 2oafA1 SER 44 H 0.01 0.45 -0.15 -0.55 8.46 8.21 2oafA1 SER 44 HA 0.05 0.28 0.37 -0.75 4.49 4.44 2oafA1 SER 44 HB2 -0.09 0.19 0.20 -0.04 3.95 4.21 2oafA1 SER 44 HB3 -0.06 -0.01 -0.02 -0.04 3.93 3.80 2oafA1 GLU 45 H -0.48 0.46 -0.22 -0.55 8.60 7.81 2oafA1 GLU 45 HA -0.43 -0.01 0.38 -0.75 4.29 3.48 2oafA1 GLU 45 HB2 -0.88 -0.03 0.13 -0.04 2.09 1.28 2oafA1 GLU 45 HB3 -1.58 0.11 0.20 -0.04 1.99 0.69 2oafA1 GLU 45 HG2 -1.30 -0.02 0.02 -0.04 2.34 0.99 2oafA1 GLU 45 HG3 -1.52 0.04 -0.15 -0.04 2.34 0.67 2oafA1 TYR 46 H -0.63 0.38 -0.07 -0.55 8.29 7.42 2oafA1 TYR 46 HA -0.30 0.20 0.79 -0.75 4.56 4.49 2oafA1 TYR 46 HB2 -1.41 -0.01 0.03 -0.04 3.06 1.63 2oafA1 TYR 46 HB3 -0.52 0.04 0.05 -0.04 2.98 2.51 2oafA1 TYR 46 HD2 -1.65 0.05 0.03 -0.04 7.15 5.54 2oafA1 TYR 46 HE2 -0.61 -0.04 0.03 -0.04 6.85 6.20 2oafA1 HIS 47 H 0.11 0.51 0.07 -0.55 8.41 8.55 2oafA1 HIS 47 HA 0.18 0.16 0.94 -0.75 4.63 5.16 2oafA1 HIS 47 HB2 0.57 -0.05 0.01 -0.04 3.26 3.74 2oafA1 HIS 47 HB3 0.53 0.07 0.14 -0.04 3.20 3.90 2oafA1 HIS 47 HD2 0.30 -0.01 -0.01 -0.04 6.97 7.20 2oafA1 HIS 47 HE1 -0.21 -0.04 -0.22 -0.04 7.75 7.23 2oafA1 GLY 48 H 0.15 0.35 0.17 -0.55 8.43 8.55 2oafA1 GLY 48 HA2 -0.08 0.09 0.26 -0.51 4.01 3.77 2oafA1 GLY 48 HA3 -0.10 0.09 0.63 -0.51 4.01 4.12 2oafA1 PRO 49 HA -0.04 -0.06 0.44 -0.51 4.44 4.28 2oafA1 PRO 49 HB2 -0.11 0.01 0.03 -0.04 2.28 2.18 2oafA1 PRO 49 HB3 -0.06 -0.00 0.11 -0.04 2.02 2.02 2oafA1 PRO 49 HG2 -0.10 0.03 0.09 -0.04 2.03 2.02 2oafA1 PRO 49 HG3 -0.08 0.06 0.11 -0.04 2.03 2.08 2oafA1 PRO 49 HD2 -0.16 0.12 0.21 -0.04 3.68 3.81 2oafA1 PRO 49 HD3 -0.10 0.24 0.19 -0.04 3.65 3.94 2oafA1 GLY 50 H 0.01 0.11 0.22 -0.55 8.43 8.22 2oafA1 GLY 50 HA2 0.05 0.01 0.35 -0.51 4.01 3.90 2oafA1 GLY 50 HA3 0.14 0.19 0.77 -0.51 4.01 4.60 2oafA1 GLY 51 H 0.12 0.33 -0.02 -0.55 8.43 8.31 2oafA1 GLY 51 HA2 0.13 0.12 0.24 -0.51 4.01 3.99 2oafA1 GLY 51 HA3 0.01 -0.04 0.26 -0.51 4.01 3.73 2oafA1 TRP 52 H -0.01 0.10 0.21 -0.55 7.97 7.73 2oafA1 TRP 52 HA -0.20 0.10 0.44 -0.75 4.62 4.20 2oafA1 TRP 52 HB2 0.04 -0.01 0.14 -0.04 3.23 3.36 2oafA1 TRP 52 HB3 -0.04 0.02 -0.00 -0.04 3.23 3.16 2oafA1 TRP 52 HD1 -0.61 0.02 0.00 -0.04 7.22 6.60 2oafA1 TRP 52 HE1 -0.09 0.08 -0.05 -0.04 10.20 10.10 2oafA1 TRP 52 HE3 0.08 -0.01 0.02 -0.04 7.59 7.64 2oafA1 TRP 52 HZ2 0.35 0.05 -0.06 -0.04 7.44 7.74 2oafA1 TRP 52 HZ3 0.06 -0.01 -0.05 -0.04 7.13 7.09 2oafA1 TRP 52 HH2 0.17 -0.01 0.04 -0.04 7.19 7.35 2oafA1 TYR 53 H 0.37 0.21 -0.03 -0.55 8.29 8.28 2oafA1 TYR 53 HA 0.10 0.01 0.44 -0.75 4.56 4.35 2oafA1 TYR 53 HB2 0.12 -0.05 0.14 -0.04 3.06 3.22 2oafA1 TYR 53 HB3 0.12 0.19 0.17 -0.04 2.98 3.42 2oafA1 TYR 53 HD2 0.08 0.01 -0.09 -0.04 7.15 7.11 2oafA1 TYR 53 HE2 0.04 0.02 -0.03 -0.04 6.85 6.84 2oafA1 HIS 54 H 0.38 0.47 -0.33 -0.55 8.41 8.39 2oafA1 HIS 54 HA 0.13 0.01 0.46 -0.75 4.63 4.47 2oafA1 HIS 54 HB2 0.16 0.05 0.07 -0.04 3.26 3.50 2oafA1 HIS 54 HB3 0.18 0.13 -0.27 -0.04 3.20 3.19 2oafA1 HIS 54 HD2 0.24 0.05 -0.33 -0.04 6.97 6.88 2oafA1 HIS 54 HE1 0.05 -0.01 -0.08 -0.04 7.75 7.67 2oafA1 LEU 55 H 0.11 0.53 -0.18 -0.55 8.37 8.29 2oafA1 LEU 55 HA -0.18 0.03 0.39 -0.75 4.35 3.84 2oafA1 LEU 55 HB2 -0.24 0.06 0.02 -0.04 1.64 1.44 2oafA1 LEU 55 HB3 -0.14 -0.03 0.15 -0.04 1.64 1.59 2oafA1 LEU 55 HG -0.31 0.16 -0.09 -0.04 1.64 1.36 2oafA1 LEU 55 HD13 -0.67 -0.01 -0.03 -0.04 0.93 0.18 2oafA1 LEU 55 HD23 -1.07 -0.03 -0.10 -0.04 0.89 -0.35 2oafA1 GLU 56 H -0.03 0.71 -0.04 -0.55 8.60 8.70 2oafA1 GLU 56 HA -0.08 0.00 0.26 -0.75 4.29 3.71 2oafA1 GLU 56 HB2 -0.08 0.04 0.15 -0.04 2.09 2.16 2oafA1 GLU 56 HB3 -0.10 0.00 -0.10 -0.04 1.99 1.75 2oafA1 GLU 56 HG2 -0.10 0.10 0.11 -0.04 2.34 2.41 2oafA1 GLU 56 HG3 -0.06 -0.03 -0.00 -0.04 2.34 2.21 2oafA1 LEU 57 H -0.12 0.64 0.03 -0.55 8.37 8.37 2oafA1 LEU 57 HA -0.11 0.06 0.36 -0.75 4.35 3.90 2oafA1 LEU 57 HB2 -0.29 0.13 0.10 -0.04 1.64 1.54 2oafA1 LEU 57 HB3 -0.19 -0.02 0.05 -0.04 1.64 1.44 2oafA1 LEU 57 HG -0.35 -0.04 0.09 -0.04 1.64 1.30 2oafA1 LEU 57 HD13 -1.05 -0.01 0.01 -0.04 0.93 -0.17 2oafA1 LEU 57 HD23 -0.17 -0.01 -0.05 -0.04 0.89 0.62 2oafA1 ASP 58 H -0.08 0.44 -0.07 -0.55 8.40 8.15 2oafA1 ASP 58 HA -0.00 0.19 0.97 -0.75 4.63 5.03 2oafA1 ASP 58 HB2 -0.17 0.13 0.08 -0.04 2.71 2.72 2oafA1 ASP 58 HB3 0.09 -0.03 0.03 -0.04 2.70 2.75 2oafA1 THR 59 H -0.14 0.35 0.04 -0.55 8.28 7.99 2oafA1 THR 59 HA 0.00 0.10 0.60 -0.75 4.39 4.34 2oafA1 THR 59 HB -0.07 0.27 0.23 -0.04 4.32 4.72 2oafA1 THR 59 HG23 0.17 -0.03 0.04 -0.04 1.22 1.36 2oafA1 ASN 60 H -0.05 0.15 -0.37 -0.55 8.53 7.72 2oafA1 ASN 60 HA -0.03 0.22 0.37 -0.75 4.76 4.56 2oafA1 ASN 60 HB2 -0.01 0.07 -0.23 -0.04 2.88 2.67 2oafA1 ASN 60 HB3 0.01 0.13 0.19 -0.04 2.79 3.08 2oafA1 ASN 60 HD21 0.01 -0.09 0.02 -0.04 7.03 6.93 2oafA1 ASN 60 HD22 0.01 0.11 0.07 -0.04 7.74 7.90 2oafA1 VAL 61 H -0.05 0.53 -0.12 -0.55 8.24 8.05 2oafA1 VAL 61 HA 0.02 0.35 1.08 -0.75 4.13 4.83 2oafA1 VAL 61 HB -0.07 -0.05 0.03 -0.04 2.12 1.99 2oafA1 VAL 61 HG13 0.10 -0.00 -0.13 -0.04 0.97 0.90 2oafA1 VAL 61 HG23 0.07 0.04 -0.08 -0.04 0.95 0.94 2oafA1 GLY 62 H -0.01 0.37 0.11 -0.55 8.43 8.36 2oafA1 GLY 62 HA2 -0.15 0.09 0.74 -0.51 4.01 4.18 2oafA1 GLY 62 HA3 -0.07 0.02 0.25 -0.51 4.01 3.69 2oafA1 THR 63 H -0.35 0.09 -0.02 -0.55 8.28 7.45 2oafA1 THR 63 HA -0.43 0.54 0.87 -0.75 4.39 4.62 2oafA1 THR 63 HB -0.40 0.01 0.07 -0.04 4.32 3.96 2oafA1 THR 63 HG23 -0.43 0.01 -0.26 -0.04 1.22 0.49 2oafA1 PRO 64 HA -0.18 0.01 0.49 -0.51 4.44 4.25 2oafA1 PRO 64 HB2 -0.04 0.12 -0.10 -0.04 2.28 2.22 2oafA1 PRO 64 HB3 0.03 0.02 0.03 -0.04 2.02 2.05 2oafA1 PRO 64 HG2 -0.11 0.00 -0.14 -0.04 2.03 1.74 2oafA1 PRO 64 HG3 -0.00 0.05 -0.14 -0.04 2.03 1.90 2oafA1 PRO 64 HD2 -0.19 0.28 -0.34 -0.04 3.68 3.39 2oafA1 PRO 64 HD3 -0.11 -0.04 -0.32 -0.04 3.65 3.14 2oafA1 PHE 65 H 0.16 0.08 0.19 -0.55 8.34 8.22 2oafA1 PHE 65 HA -0.03 0.12 0.86 -0.75 4.62 4.82 2oafA1 PHE 65 HB2 -0.04 -0.04 0.13 -0.04 3.15 3.16 2oafA1 PHE 65 HB3 0.02 0.01 -0.02 -0.04 3.06 3.03 2oafA1 PHE 65 HD2 -0.04 0.01 0.02 -0.04 7.28 7.23 2oafA1 PHE 65 HE2 -0.21 -0.03 -0.08 -0.04 7.38 7.02 2oafA1 PHE 65 HZ 0.47 -0.03 -0.05 -0.04 7.32 7.66 2oafA1 VAL 66 H 0.07 0.64 0.45 -0.55 8.24 8.85 2oafA1 VAL 66 HA 0.03 0.20 0.94 -0.75 4.13 4.56 2oafA1 VAL 66 HB -0.00 -0.01 0.05 -0.04 2.12 2.12 2oafA1 VAL 66 HG13 -0.04 0.01 -0.19 -0.04 0.97 0.71 2oafA1 VAL 66 HG23 -0.01 -0.00 -0.20 -0.04 0.95 0.69 2oafA1 ARG 67 H 0.15 0.34 0.33 -0.55 8.46 8.73 2oafA1 ARG 67 HA 0.03 0.12 0.59 -0.75 4.34 4.33 2oafA1 ARG 67 HB2 0.01 0.14 -0.15 -0.04 1.90 1.86 2oafA1 ARG 67 HB3 0.02 -0.10 -0.04 -0.04 1.80 1.64 2oafA1 ARG 67 HG2 -0.04 -0.01 -0.28 -0.04 1.67 1.30 2oafA1 ARG 67 HG3 -0.03 0.04 0.06 -0.04 1.67 1.71 2oafA1 ARG 67 HD2 -0.02 0.01 -0.04 -0.04 3.22 3.13 2oafA1 ARG 67 HD3 -0.02 -0.05 -0.11 -0.04 3.22 3.00 2oafA1 LEU 68 H -0.02 0.30 0.22 -0.55 8.37 8.33 2oafA1 LEU 68 HA -0.19 0.30 0.74 -0.75 4.35 4.44 2oafA1 LEU 68 HB2 -0.25 0.05 0.17 -0.04 1.64 1.57 2oafA1 LEU 68 HB3 0.10 -0.01 0.04 -0.04 1.64 1.73 2oafA1 LEU 68 HG -0.02 -0.04 0.03 -0.04 1.64 1.57 2oafA1 LEU 68 HD13 -0.05 0.00 -0.17 -0.04 0.93 0.67 2oafA1 LEU 68 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2oafA1 GLU 69 H -0.49 0.69 0.30 -0.55 8.60 8.56 2oafA1 GLU 69 HA -0.18 0.16 0.45 -0.75 4.29 3.97 2oafA1 GLU 69 HB2 -0.14 0.05 0.14 -0.04 2.09 2.10 2oafA1 GLU 69 HB3 -0.13 0.05 -0.03 -0.04 1.99 1.85 2oafA1 GLU 69 HG2 -0.18 0.00 -0.01 -0.04 2.34 2.11 2oafA1 GLU 69 HG3 -0.21 -0.03 0.12 -0.04 2.34 2.17 2oafA1 ASP 71 HA -0.35 -0.11 0.32 -0.75 4.63 3.74 2oafA1 ASP 71 HB2 -0.08 -0.02 0.12 -0.04 2.71 2.69 2oafA1 ASP 71 HB3 -0.07 0.01 -0.07 -0.04 2.70 2.54 2oafA1 PHE 72 H -0.11 0.12 0.13 -0.55 8.34 7.93 2oafA1 PHE 72 HA 0.16 0.18 1.03 -0.75 4.62 5.24 2oafA1 PHE 72 HB2 0.03 -0.04 0.17 -0.04 3.15 3.28 2oafA1 PHE 72 HB3 0.08 0.03 0.04 -0.04 3.06 3.17 2oafA1 PHE 72 HD2 0.04 0.03 0.01 -0.04 7.28 7.32 2oafA1 PHE 72 HE2 -0.16 -0.04 -0.05 -0.04 7.38 7.10 2oafA1 PHE 72 HZ -0.13 -0.02 -0.06 -0.04 7.32 7.07 2oafA1 LYS 73 H 0.20 0.75 0.34 -0.55 8.42 9.15 2oafA1 LYS 73 HA 0.09 0.07 0.61 -0.75 4.32 4.34 2oafA1 LYS 73 HB2 0.07 0.17 -0.05 -0.04 1.87 2.02 2oafA1 LYS 73 HB3 0.05 -0.05 0.02 -0.04 1.79 1.77 2oafA1 LYS 73 HG2 0.04 -0.04 -0.24 -0.04 1.46 1.18 2oafA1 LYS 73 HG3 0.06 0.03 -0.26 -0.04 1.46 1.25 2oafA1 LYS 73 HD2 0.03 0.00 -0.13 -0.04 1.69 1.55 2oafA1 LYS 73 HD3 0.03 -0.02 -0.05 -0.04 1.68 1.60 2oafA1 LYS 73 HE2 0.02 -0.03 -0.07 -0.04 2.99 2.87 2oafA1 LYS 73 HE3 0.01 0.02 -0.10 -0.04 2.99 2.88 2oafA1 SER 74 H 0.16 0.55 0.34 -0.55 8.46 8.96 2oafA1 SER 74 HA 0.08 0.09 0.62 -0.75 4.49 4.53 2oafA1 SER 74 HB2 0.05 0.08 -0.17 -0.04 3.95 3.88 2oafA1 SER 74 HB3 0.06 -0.04 -0.07 -0.04 3.93 3.84 2oafA1 PRO 75 HA 0.10 0.03 0.43 -0.51 4.44 4.49 2oafA1 PRO 75 HB2 0.07 0.02 -0.10 -0.04 2.28 2.23 2oafA1 PRO 75 HB3 0.06 0.01 0.04 -0.04 2.02 2.08 2oafA1 PRO 75 HG2 0.05 0.05 0.04 -0.04 2.03 2.13 2oafA1 PRO 75 HG3 0.05 0.04 0.03 -0.04 2.03 2.11 2oafA1 PRO 75 HD2 0.06 0.10 0.16 -0.04 3.68 3.96 2oafA1 PRO 75 HD3 0.06 0.16 0.20 -0.04 3.65 4.03 2oafA1 VAL 76 H 0.13 0.12 0.20 -0.55 8.24 8.13 2oafA1 VAL 76 HA 0.14 0.16 0.77 -0.75 4.13 4.45 2oafA1 VAL 76 HB 0.23 -0.07 0.13 -0.04 2.12 2.37 2oafA1 VAL 76 HG13 0.23 -0.00 -0.13 -0.04 0.97 1.03 2oafA1 VAL 76 HG23 0.36 0.03 -0.08 -0.04 0.95 1.22 2oafA1 THR 77 H 0.11 0.26 0.15 -0.55 8.28 8.25 2oafA1 THR 77 HA 0.09 0.18 0.76 -0.75 4.39 4.67 2oafA1 THR 77 HB 0.07 0.10 0.12 -0.04 4.32 4.57 2oafA1 THR 77 HG23 0.07 0.05 -0.24 -0.04 1.22 1.06 2oafA1 PRO 78 HA 0.03 0.21 0.52 -0.51 4.44 4.69 2oafA1 PRO 78 HB2 0.07 0.02 -0.05 -0.04 2.28 2.28 2oafA1 PRO 78 HB3 0.07 0.13 0.06 -0.04 2.02 2.25 2oafA1 PRO 78 HG2 0.16 0.03 -0.18 -0.04 2.03 1.99 2oafA1 PRO 78 HG3 0.11 0.00 -0.51 -0.04 2.03 1.59 2oafA1 PRO 78 HD2 0.08 0.16 0.08 -0.04 3.68 3.96 2oafA1 PRO 78 HD3 0.08 0.14 0.02 -0.04 3.65 3.85 2oafA1 ARG 79 H 0.00 0.01 -0.57 -0.55 8.46 7.35 2oafA1 ARG 79 HA -0.14 0.09 0.35 -0.75 4.34 3.89 2oafA1 ARG 79 HB2 -0.10 0.01 -0.03 -0.04 1.90 1.73 2oafA1 ARG 79 HB3 -0.34 0.01 0.05 -0.04 1.80 1.48 2oafA1 ARG 79 HG2 -0.03 -0.01 -0.06 -0.04 1.67 1.53 2oafA1 ARG 79 HG3 0.01 -0.01 -0.02 -0.04 1.67 1.60 2oafA1 ARG 79 HD2 0.00 0.02 -0.02 -0.04 3.22 3.19 2oafA1 ARG 79 HD3 -0.05 0.00 0.00 -0.04 3.22 3.13 2oafA1 HIS 80 H 0.01 0.33 -0.21 -0.55 8.41 8.00 2oafA1 HIS 80 HA -0.00 0.11 0.65 -0.75 4.63 4.63 2oafA1 HIS 80 HB2 0.01 -0.01 -0.03 -0.04 3.26 3.19 2oafA1 HIS 80 HB3 -0.00 -0.04 0.16 -0.04 3.20 3.27 2oafA1 HIS 80 HD2 0.02 -0.02 -0.20 -0.04 6.97 6.73 2oafA1 HIS 80 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71 2oafA1 ILE 81 H 0.07 0.09 0.14 -0.55 8.25 8.01 2oafA1 ILE 81 HA -0.02 0.08 0.66 -0.75 4.18 4.14 2oafA1 ILE 81 HB -0.01 -0.04 0.08 -0.04 1.89 1.88 2oafA1 ILE 81 HG12 -0.03 0.02 0.01 -0.04 1.49 1.44 2oafA1 ILE 81 HG13 0.00 -0.03 0.08 -0.04 1.21 1.23 2oafA1 ILE 81 HG23 -0.08 0.02 -0.20 -0.04 0.93 0.63 2oafA1 ILE 81 HD13 -0.03 0.00 -0.01 -0.04 0.88 0.80 2oafA1 LEU 82 H -0.07 0.59 0.34 -0.55 8.37 8.68 2oafA1 LEU 82 HA -0.00 0.19 0.77 -0.75 4.35 4.56 2oafA1 LEU 82 HB2 -0.00 0.01 0.06 -0.04 1.64 1.66 2oafA1 LEU 82 HB3 -0.12 0.00 0.23 -0.04 1.64 1.71 2oafA1 LEU 82 HG 0.05 0.00 -0.26 -0.04 1.64 1.40 2oafA1 LEU 82 HD13 -0.01 0.01 -0.16 -0.04 0.93 0.74 2oafA1 LEU 82 HD23 0.23 -0.02 -0.08 -0.04 0.89 0.97 2oafA1 LYS 83 H -0.01 0.76 0.27 -0.55 8.42 8.88 2oafA1 LYS 83 HA -0.10 0.07 0.68 -0.75 4.32 4.21 2oafA1 LYS 83 HB2 0.07 0.03 0.20 -0.04 1.87 2.14 2oafA1 LYS 83 HB3 -0.14 0.02 -0.03 -0.04 1.79 1.60 2oafA1 LYS 83 HG2 -0.08 -0.04 -0.14 -0.04 1.46 1.16 2oafA1 LYS 83 HG3 -0.02 0.07 -0.05 -0.04 1.46 1.42 2oafA1 LYS 83 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.61 2oafA1 LYS 83 HD3 -0.08 0.04 -0.05 -0.04 1.68 1.55 2oafA1 LYS 83 HE2 -0.02 -0.04 -0.00 -0.04 2.99 2.88 2oafA1 LYS 83 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 2oafA1 CYS 84 H -0.06 0.67 0.20 -0.55 8.50 8.77 2oafA1 CYS 84 HA 0.12 0.26 0.84 -0.75 4.58 5.03 2oafA1 CYS 84 HB2 0.15 0.07 0.26 -0.04 2.97 3.40 2oafA1 CYS 84 HB3 0.20 -0.02 -0.03 -0.04 2.97 3.08 2oafA1 HIS 85 H 0.37 0.57 0.29 -0.55 8.41 9.10 2oafA1 HIS 85 HA 0.14 0.23 0.64 -0.75 4.63 4.89 2oafA1 HIS 85 HB2 0.26 -0.08 0.22 -0.04 3.26 3.63 2oafA1 HIS 85 HB3 0.19 0.05 -0.01 -0.04 3.20 3.38 2oafA1 HIS 85 HD2 0.01 0.25 -0.02 -0.04 6.97 7.16 2oafA1 HIS 85 HE1 -0.03 -0.00 -0.06 -0.04 7.75 7.61 2oafA1 THR 86 H 0.44 0.83 0.35 -0.55 8.28 9.36 2oafA1 THR 86 HA 0.31 0.31 1.03 -0.75 4.39 5.30 2oafA1 THR 86 HB 0.62 -0.02 0.03 -0.04 4.32 4.91 2oafA1 THR 86 HG23 0.03 -0.01 -0.23 -0.04 1.22 0.97 2oafA1 TRP 87 H -0.02 0.59 0.38 -0.55 7.97 8.37 2oafA1 TRP 87 HA 0.05 0.12 0.69 -0.75 4.62 4.72 2oafA1 TRP 87 HB2 0.11 0.26 0.14 -0.04 3.23 3.70 2oafA1 TRP 87 HB3 0.18 -0.04 -0.20 -0.04 3.23 3.14 2oafA1 TRP 87 HD1 0.02 0.32 -0.16 -0.04 7.22 7.36 2oafA1 TRP 87 HE1 0.03 0.04 -0.09 -0.04 10.20 10.13 2oafA1 TRP 87 HE3 0.17 -0.11 -0.47 -0.04 7.59 7.13 2oafA1 TRP 87 HZ2 0.04 0.22 -0.31 -0.04 7.44 7.35 2oafA1 TRP 87 HZ3 0.13 -0.00 -0.13 -0.04 7.13 7.08 2oafA1 TRP 87 HH2 0.05 0.00 -0.12 -0.04 7.19 7.09 2oafA1 PRO 88 HA -0.67 0.10 0.96 -0.51 4.44 4.32 2oafA1 PRO 88 HB2 -0.37 0.01 -0.07 -0.04 2.28 1.80 2oafA1 PRO 88 HB3 -1.08 -0.05 0.06 -0.04 2.02 0.91 2oafA1 PRO 88 HG2 0.03 0.08 -0.23 -0.04 2.03 1.87 2oafA1 PRO 88 HG3 -0.14 0.06 0.00 -0.04 2.03 1.91 2oafA1 PRO 88 HD2 0.28 0.28 0.22 -0.04 3.68 4.41 2oafA1 PRO 88 HD3 -0.42 0.06 0.15 -0.04 3.65 3.40 2oafA1 THR 89 H -0.29 0.60 0.43 -0.55 8.28 8.47 2oafA1 THR 89 HA 0.12 0.21 0.78 -0.75 4.39 4.74 2oafA1 THR 89 HB -0.25 -0.03 -0.03 -0.04 4.32 3.97 2oafA1 THR 89 HG23 -0.11 0.01 -0.13 -0.04 1.22 0.96 2oafA1 ARG 90 H -0.16 0.28 0.28 -0.55 8.46 8.30 2oafA1 ARG 90 HA -0.03 0.18 0.52 -0.75 4.34 4.25 2oafA1 ARG 90 HB2 -0.03 -0.04 0.00 -0.04 1.90 1.79 2oafA1 ARG 90 HB3 -0.02 0.21 -0.12 -0.04 1.80 1.83 2oafA1 ARG 90 HG2 -0.06 -0.01 -0.13 -0.04 1.67 1.42 2oafA1 ARG 90 HG3 -0.06 -0.15 -0.09 -0.04 1.67 1.32 2oafA1 ARG 90 HD2 -0.02 0.08 -0.11 -0.04 3.22 3.13 2oafA1 ARG 90 HD3 -0.03 -0.03 -0.13 -0.04 3.22 2.99 2oafA1 LEU 91 H -0.03 0.30 0.06 -0.55 8.37 8.16 2oafA1 LEU 91 HA -0.01 0.15 0.80 -0.75 4.35 4.53 2oafA1 LEU 91 HB2 -0.05 0.02 -0.03 -0.04 1.64 1.54 2oafA1 LEU 91 HB3 -0.02 -0.01 0.12 -0.04 1.64 1.69 2oafA1 LEU 91 HG -0.02 0.13 -0.16 -0.04 1.64 1.55 2oafA1 LEU 91 HD13 0.08 0.00 -0.14 -0.04 0.93 0.83 2oafA1 LEU 91 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 2oafA1 GLY 92 H 0.02 0.61 0.20 -0.55 8.43 8.72 2oafA1 GLY 92 HA2 -0.00 0.21 0.77 -0.51 4.01 4.48 2oafA1 GLY 92 HA3 0.01 -0.09 0.42 -0.51 4.01 3.84 2oafA1 THR 93 H -0.00 0.11 0.18 -0.55 8.28 8.02 2oafA1 THR 93 HA -0.03 0.00 0.59 -0.75 4.39 4.19 2oafA1 THR 93 HB -0.02 0.00 0.12 -0.04 4.32 4.38 2oafA1 THR 93 HG23 -0.01 0.03 0.03 -0.04 1.22 1.23 2oafA1 LYS 94 H 0.03 -0.04 0.00 -0.55 8.42 7.86 2oafA1 LYS 94 HA 0.07 0.27 1.11 -0.75 4.32 5.02 2oafA1 LYS 94 HB2 0.04 0.08 0.05 -0.04 1.87 2.00 2oafA1 LYS 94 HB3 0.02 -0.06 -0.02 -0.04 1.79 1.69 2oafA1 LYS 94 HG2 0.02 -0.07 0.01 -0.04 1.46 1.39 2oafA1 LYS 94 HG3 0.04 0.06 -0.28 -0.04 1.46 1.23 2oafA1 LYS 94 HD2 0.01 0.03 -0.04 -0.04 1.69 1.64 2oafA1 LYS 94 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 2oafA1 LYS 94 HE2 -0.00 0.00 -0.06 -0.04 2.99 2.89 2oafA1 LYS 94 HE3 -0.00 -0.01 -0.10 -0.04 2.99 2.84 2oafA1 SER 95 H 0.07 -0.06 0.05 -0.55 8.46 7.97 2oafA1 SER 95 HA 0.16 0.36 1.18 -0.75 4.49 5.44 2oafA1 SER 95 HB2 -0.00 0.13 -0.01 -0.04 3.95 4.03 2oafA1 SER 95 HB3 0.02 -0.05 -0.19 -0.04 3.93 3.67 2oafA1 ILE 96 H 0.01 0.65 0.37 -0.55 8.25 8.73 2oafA1 ILE 96 HA -0.03 0.22 0.96 -0.75 4.18 4.58 2oafA1 ILE 96 HB 0.25 -0.01 -0.03 -0.04 1.89 2.06 2oafA1 ILE 96 HG12 -0.68 -0.02 -0.20 -0.04 1.49 0.55 2oafA1 ILE 96 HG13 -0.28 0.19 0.18 -0.04 1.21 1.26 2oafA1 ILE 96 HG23 0.03 0.01 -0.01 -0.04 0.93 0.91 2oafA1 ILE 96 HD13 -0.36 -0.01 -0.08 -0.04 0.88 0.38 2oafA1 THR 97 H -0.17 0.56 0.31 -0.55 8.28 8.43 2oafA1 THR 97 HA -0.01 0.32 1.09 -0.75 4.39 5.03 2oafA1 THR 97 HB -0.10 -0.06 0.10 -0.04 4.32 4.21 2oafA1 THR 97 HG23 -0.04 0.01 -0.21 -0.04 1.22 0.94 2oafA1 PHE 98 H 0.21 0.72 0.39 -0.55 8.34 9.11 2oafA1 PHE 98 HA -0.30 0.19 1.08 -0.75 4.62 4.85 2oafA1 PHE 98 HB2 0.07 -0.06 0.10 -0.04 3.15 3.22 2oafA1 PHE 98 HB3 -0.18 0.10 -0.10 -0.04 3.06 2.85 2oafA1 PHE 98 HD2 -0.32 0.05 -0.20 -0.04 7.28 6.77 2oafA1 PHE 98 HE2 -1.24 0.02 -0.11 -0.04 7.38 6.01 2oafA1 PHE 98 HZ -1.18 0.00 -0.10 -0.04 7.32 6.01 2oafA1 ARG 99 H -0.61 0.72 0.39 -0.55 8.46 8.40 2oafA1 ARG 99 HA -0.21 0.29 1.08 -0.75 4.34 4.74 2oafA1 ARG 99 HB2 -2.51 0.02 0.16 -0.04 1.90 -0.48 2oafA1 ARG 99 HB3 -1.43 0.02 0.01 -0.04 1.80 0.36 2oafA1 ARG 99 HG2 -0.38 -0.16 -0.09 -0.04 1.67 1.00 2oafA1 ARG 99 HG3 -0.37 0.05 -0.03 -0.04 1.67 1.28 2oafA1 ARG 99 HD2 -0.19 0.23 0.13 -0.04 3.22 3.35 2oafA1 ARG 99 HD3 -0.11 -0.08 -0.03 -0.04 3.22 2.96 2oafA1 VAL 100 H 0.13 0.56 0.26 -0.55 8.24 8.64 2oafA1 VAL 100 HA 0.12 0.37 0.79 -0.75 4.13 4.66 2oafA1 VAL 100 HB 0.42 -0.08 0.05 -0.04 2.12 2.47 2oafA1 VAL 100 HG13 0.30 -0.02 -0.24 -0.04 0.97 0.96 2oafA1 VAL 100 HG23 -0.02 0.01 -0.22 -0.04 0.95 0.67 2oafA1 ASP 101 H 0.35 0.67 0.26 -0.55 8.40 9.13 2oafA1 ASP 101 HA 0.11 0.26 1.09 -0.75 4.63 5.34 2oafA1 ASP 101 HB2 0.27 -0.04 0.22 -0.04 2.71 3.12 2oafA1 ASP 101 HB3 0.04 -0.01 0.00 -0.04 2.70 2.68 2oafA1 GLY 102 H -0.64 0.66 0.25 -0.55 8.43 8.15 2oafA1 GLY 102 HA2 -0.26 0.18 0.81 -0.51 4.01 4.22 2oafA1 GLY 102 HA3 -1.58 -0.05 0.32 -0.51 4.01 2.19 2oafA1 VAL 103 H -0.04 0.70 0.31 -0.55 8.24 8.66 2oafA1 VAL 103 HA -0.07 0.24 1.02 -0.75 4.13 4.57 2oafA1 VAL 103 HB 0.10 -0.00 0.09 -0.04 2.12 2.27 2oafA1 VAL 103 HG13 -0.05 -0.04 -0.46 -0.04 0.97 0.39 2oafA1 VAL 103 HG23 -0.14 0.03 -0.25 -0.04 0.95 0.55 2oafA1 GLN 104 H -0.03 0.73 0.26 -0.55 8.47 8.88 2oafA1 GLN 104 HA -0.01 0.24 0.98 -0.75 4.36 4.81 2oafA1 GLN 104 HB2 0.03 0.06 0.12 -0.04 2.15 2.32 2oafA1 GLN 104 HB3 0.06 -0.02 -0.01 -0.04 2.02 2.01 2oafA1 GLN 104 HG2 0.05 0.22 -0.08 -0.04 2.40 2.55 2oafA1 GLN 104 HG3 0.04 -0.08 -0.24 -0.04 2.39 2.07 2oafA1 GLN 104 HE21 0.08 0.37 0.13 -0.04 6.97 7.51 2oafA1 GLN 104 HE22 0.06 -0.00 -0.35 -0.04 7.69 7.35 2oafA1 ASP 105 H -0.13 0.21 0.14 -0.55 8.40 8.06 2oafA1 ASP 105 HA -0.21 0.03 0.35 -0.75 4.63 4.05 2oafA1 ASP 105 HB2 -1.33 -0.03 -0.08 -0.04 2.71 1.24 2oafA1 ASP 105 HB3 -0.36 0.14 -0.03 -0.04 2.70 2.41 2oafA1 GLY 106 H -0.06 0.04 -0.37 -0.55 8.43 7.49 2oafA1 GLY 106 HA2 -0.04 -0.01 0.21 -0.51 4.01 3.65 2oafA1 GLY 106 HA3 -0.05 0.11 0.39 -0.51 4.01 3.94 2oafA1 VAL 107 H -0.06 0.58 -0.48 -0.55 8.24 7.73 2oafA1 VAL 107 HA -0.03 0.11 0.75 -0.75 4.13 4.20 2oafA1 VAL 107 HB -0.02 0.02 0.08 -0.04 2.12 2.16 2oafA1 VAL 107 HG13 0.01 0.02 -0.17 -0.04 0.97 0.78 2oafA1 VAL 107 HG23 -0.02 0.03 -0.02 -0.04 0.95 0.90 2oafA1 THR 108 H -0.02 0.18 0.12 -0.55 8.28 8.01 2oafA1 THR 108 HA -0.06 0.08 0.66 -0.75 4.39 4.31 2oafA1 THR 108 HB -0.01 -0.01 0.13 -0.04 4.32 4.40 2oafA1 THR 108 HG23 -0.01 -0.01 -0.18 -0.04 1.22 0.98 2oafA1 CYS 109 H -0.10 0.69 0.51 -0.55 8.50 9.06 2oafA1 CYS 109 HA 0.08 0.04 0.68 -0.75 4.58 4.62 2oafA1 CYS 109 HB2 -0.05 -0.00 0.04 -0.04 2.97 2.92 2oafA1 CYS 109 HB3 0.18 0.06 -0.10 -0.04 2.97 3.07 2oafA1 PHE 110 H -0.26 0.39 0.33 -0.55 8.34 8.24 2oafA1 PHE 110 HA 0.06 0.24 0.72 -0.75 4.62 4.88 2oafA1 PHE 110 HB2 0.05 0.21 0.10 -0.04 3.15 3.46 2oafA1 PHE 110 HB3 0.33 -0.02 0.04 -0.04 3.06 3.37 2oafA1 PHE 110 HD2 0.20 0.09 -0.31 -0.04 7.28 7.22 2oafA1 PHE 110 HE2 0.24 -0.01 -0.17 -0.04 7.38 7.40 2oafA1 PHE 110 HZ 0.23 -0.02 -0.15 -0.04 7.32 7.34 2oafA1 VAL 111 H 0.13 0.70 0.38 -0.55 8.24 8.90 2oafA1 VAL 111 HA 0.18 0.15 1.02 -0.75 4.13 4.73 2oafA1 VAL 111 HB 0.07 0.06 0.10 -0.04 2.12 2.31 2oafA1 VAL 111 HG13 0.07 -0.03 -0.13 -0.04 0.97 0.84 2oafA1 VAL 111 HG23 0.01 0.01 0.05 -0.04 0.95 0.97 2oafA1 GLY 112 H 0.19 0.61 0.42 -0.55 8.43 9.10 2oafA1 GLY 112 HA2 -0.19 0.37 1.24 -0.51 4.01 4.92 2oafA1 GLY 112 HA3 0.07 -0.11 0.37 -0.51 4.01 3.83 2oafA1 ALA 113 H -0.53 0.62 0.32 -0.55 8.40 8.26 2oafA1 ALA 113 HA -0.10 0.32 0.91 -0.75 4.34 4.72 2oafA1 ALA 113 HB3 -0.14 -0.01 0.03 -0.04 1.41 1.25 2oafA1 PHE 114 H 0.22 0.73 0.33 -0.55 8.34 9.07 2oafA1 PHE 114 HA 0.15 0.20 1.09 -0.75 4.62 5.30 2oafA1 PHE 114 HB2 0.34 -0.04 0.13 -0.04 3.15 3.54 2oafA1 PHE 114 HB3 0.48 -0.01 0.04 -0.04 3.06 3.53 2oafA1 PHE 114 HD2 -0.02 0.11 -0.13 -0.04 7.28 7.21 2oafA1 PHE 114 HE2 -0.01 0.00 -0.10 -0.04 7.38 7.23 2oafA1 PHE 114 HZ -0.03 0.02 -0.09 -0.04 7.32 7.19 2oafA1 THR 115 H 0.25 0.76 0.41 -0.55 8.28 9.15 2oafA1 THR 115 HA 0.07 0.40 1.16 -0.75 4.39 5.26 2oafA1 THR 115 HB 0.04 -0.08 0.12 -0.04 4.32 4.37 2oafA1 THR 115 HG23 -0.01 -0.00 -0.19 -0.04 1.22 0.98 2oafA1 CYS 116 H -0.07 0.66 0.43 -0.55 8.50 8.98 2oafA1 CYS 116 HA -0.29 0.00 0.96 -0.75 4.58 4.50 2oafA1 CYS 116 HB2 -0.31 0.00 0.00 -0.04 2.97 2.62 2oafA1 CYS 116 HB3 -0.54 0.00 -0.22 -0.04 2.97 2.17 2oafA1 VAL 117 H -0.22 0.51 0.16 -0.55 8.24 8.14 2oafA1 VAL 117 HA -0.04 0.26 0.89 -0.75 4.13 4.48 2oafA1 VAL 117 HB -0.00 0.04 0.18 -0.04 2.12 2.29 2oafA1 VAL 117 HG13 -0.03 -0.03 -0.16 -0.04 0.97 0.71 2oafA1 VAL 117 HG23 -0.10 0.01 -0.11 -0.04 0.95 0.71 2oafA1 PHE 118 H 0.18 0.30 0.26 -0.55 8.34 8.53 2oafA1 PHE 118 HA -0.06 0.34 1.11 -0.75 4.62 5.25 2oafA1 PHE 118 HB2 -0.02 0.21 -0.03 -0.04 3.15 3.27 2oafA1 PHE 118 HB3 -0.03 0.02 -0.01 -0.04 3.06 3.00 2oafA1 PHE 118 HD2 -0.02 0.13 -0.06 -0.04 7.28 7.29 2oafA1 PHE 118 HE2 0.11 -0.05 -0.22 -0.04 7.38 7.17 2oafA1 PHE 118 HZ 0.18 -0.01 -0.15 -0.04 7.32 7.30 2oafA1 THR 119 H 0.04 0.62 0.29 -0.55 8.28 8.68 2oafA1 THR 119 HA 0.03 0.23 0.94 -0.75 4.39 4.84 2oafA1 THR 119 HB 0.05 0.05 -0.21 -0.04 4.32 4.16 2oafA1 THR 119 HG23 -0.05 -0.00 -0.44 -0.04 1.22 0.68 2oafA1 ILE 120 H 0.03 0.72 0.21 -0.55 8.25 8.65 2oafA1 ILE 120 HA 0.03 0.31 0.86 -0.75 4.18 4.62 2oafA1 ILE 120 HB 0.03 -0.08 0.22 -0.04 1.89 2.02 2oafA1 ILE 120 HG12 0.03 0.04 0.08 -0.04 1.49 1.59 2oafA1 ILE 120 HG13 0.03 0.02 -0.02 -0.04 1.21 1.20 2oafA1 ILE 120 HG23 0.02 -0.02 0.02 -0.04 0.93 0.91 2oafA1 ILE 120 HD13 0.01 0.00 0.01 -0.04 0.88 0.86 2oafA1 ALA 121 H 0.01 0.77 -0.01 -0.55 8.40 8.63 2oafA1 ALA 121 HA 0.04 -0.02 -0.04 -0.75 4.34 3.57 2oafA1 ALA 121 HB3 -0.03 0.01 -0.18 -0.04 1.41 1.17 2oafA1 ASP 122 H 0.00 0.15 -0.09 -0.55 8.40 7.92 2oafA1 ASP 122 HA -0.02 0.10 0.25 -0.75 4.63 4.21 2oafA1 ASP 122 HB2 -0.01 0.03 0.09 -0.04 2.71 2.78 2oafA1 ASP 122 HB3 -0.02 0.03 0.07 -0.04 2.70 2.74 2oafA1 GLN 123 H 0.04 0.20 -0.43 -0.55 8.47 7.73 2oafA1 GLN 123 HA 0.04 0.18 0.81 -0.75 4.36 4.65 2oafA1 GLN 123 HB2 0.03 0.02 0.07 -0.04 2.15 2.23 2oafA1 GLN 123 HB3 0.03 0.00 0.06 -0.04 2.02 2.07 2oafA1 GLN 123 HG2 0.02 0.03 -0.02 -0.04 2.40 2.40 2oafA1 GLN 123 HG3 0.02 -0.08 -0.18 -0.04 2.39 2.11 2oafA1 GLN 123 HE21 0.01 0.01 -0.00 -0.04 6.97 6.94 2oafA1 GLN 123 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 2oafA1 PHE 124 H 0.15 0.38 -0.16 -0.55 8.34 8.16 2oafA1 PHE 124 HA -0.03 -0.04 0.23 -0.75 4.62 4.02 2oafA1 PHE 124 HB2 -0.03 0.02 -0.09 -0.04 3.15 3.01 2oafA1 PHE 124 HB3 -0.02 0.08 0.19 -0.04 3.06 3.27 2oafA1 PHE 124 HD2 -0.04 0.01 0.00 -0.04 7.28 7.21 2oafA1 PHE 124 HE2 -0.05 -0.04 -0.03 -0.04 7.38 7.22 2oafA1 PHE 124 HZ -0.04 -0.02 -0.03 -0.04 7.32 7.19 2oafA1 LYS 125 H 0.05 0.22 -0.14 -0.55 8.42 7.99 2oafA1 LYS 125 HA -0.09 0.12 0.80 -0.75 4.32 4.39 2oafA1 LYS 125 HB2 -0.00 0.11 -0.10 -0.04 1.87 1.84 2oafA1 LYS 125 HB3 0.01 -0.10 0.05 -0.04 1.79 1.71 2oafA1 LYS 125 HG2 -0.01 0.23 -0.16 -0.04 1.46 1.48 2oafA1 LYS 125 HG3 -0.03 -0.03 0.05 -0.04 1.46 1.41 2oafA1 LYS 125 HD2 -0.00 -0.00 0.00 -0.04 1.69 1.64 2oafA1 LYS 125 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.58 2oafA1 LYS 125 HE2 0.00 -0.04 0.00 -0.04 2.99 2.91 2oafA1 LYS 125 HE3 -0.00 0.09 0.01 -0.04 2.99 3.04 2oafA1 SER 126 H -0.08 0.11 0.13 -0.55 8.46 8.07 2oafA1 SER 126 HA -0.02 0.21 0.59 -0.75 4.49 4.50 2oafA1 SER 126 HB2 -0.04 -0.05 0.07 -0.04 3.95 3.89 2oafA1 SER 126 HB3 -0.01 0.06 0.03 -0.04 3.93 3.96 2oafA1 GLN 127 H 0.06 0.76 0.34 -0.55 8.47 9.08 2oafA1 GLN 127 HA 0.01 0.08 0.55 -0.75 4.36 4.25 2oafA1 GLN 127 HB2 0.01 0.02 0.09 -0.04 2.15 2.23 2oafA1 GLN 127 HB3 0.02 -0.02 -0.09 -0.04 2.02 1.89 2oafA1 GLN 127 HG2 0.07 -0.17 -0.45 -0.04 2.40 1.81 2oafA1 GLN 127 HG3 0.06 0.17 -0.33 -0.04 2.39 2.25 2oafA1 GLN 127 HE21 0.06 -0.01 0.02 -0.04 6.97 6.99 2oafA1 GLN 127 HE22 0.07 0.23 -0.41 -0.04 7.69 7.54 2oafA1 PRO 128 HA -0.01 0.13 0.73 -0.51 4.44 4.78 2oafA1 PRO 128 HB2 -0.05 0.05 -0.08 -0.04 2.28 2.15 2oafA1 PRO 128 HB3 -0.03 0.00 0.14 -0.04 2.02 2.09 2oafA1 PRO 128 HG2 -0.02 0.01 0.05 -0.04 2.03 2.04 2oafA1 PRO 128 HG3 -0.01 -0.00 0.05 -0.04 2.03 2.03 2oafA1 PRO 128 HD2 -0.01 0.08 0.18 -0.04 3.68 3.89 2oafA1 PRO 128 HD3 -0.00 0.11 0.13 -0.04 3.65 3.85 2oafA1 ALA 129 H -0.17 0.51 0.21 -0.55 8.40 8.41 2oafA1 ALA 129 HA -1.20 0.06 0.38 -0.75 4.34 2.83 2oafA1 ALA 129 HB3 -0.50 -0.01 -0.05 -0.04 1.41 0.81 2oafA1 PRO 130 HA -0.06 0.09 0.51 -0.51 4.44 4.47 2oafA1 PRO 130 HB2 -0.40 -0.24 0.03 -0.04 2.28 1.63 2oafA1 PRO 130 HB3 0.08 0.05 0.11 -0.04 2.02 2.22 2oafA1 PRO 130 HG2 -0.07 0.04 0.07 -0.04 2.03 2.03 2oafA1 PRO 130 HG3 -0.02 0.13 0.08 -0.04 2.03 2.18 2oafA1 PRO 130 HD2 -0.49 0.01 0.17 -0.04 3.68 3.33 2oafA1 PRO 130 HD3 -0.34 0.29 0.20 -0.04 3.65 3.76 2oafA1 ASP 131 H 0.02 0.19 0.18 -0.55 8.40 8.24 2oafA1 ASP 131 HA -0.02 0.14 0.31 -0.75 4.63 4.30 2oafA1 ASP 131 HB2 0.06 -0.03 0.11 -0.04 2.71 2.82 2oafA1 ASP 131 HB3 0.04 0.04 -0.01 -0.04 2.70 2.73 2oafA1 HIS 132 H 0.25 0.08 -0.17 -0.55 8.41 8.03 2oafA1 HIS 132 HA 0.06 0.00 0.44 -0.75 4.63 4.37 2oafA1 HIS 132 HB2 0.09 0.00 0.05 -0.04 3.26 3.36 2oafA1 HIS 132 HB3 0.05 -0.01 0.08 -0.04 3.20 3.28 2oafA1 HIS 132 HD2 0.18 0.06 -0.09 -0.04 6.97 7.07 2oafA1 HIS 132 HE1 0.03 0.05 0.02 -0.04 7.75 7.81 2oafA1 LEU 133 H -0.49 0.13 -0.26 -0.55 8.37 7.20 2oafA1 LEU 133 HA 0.12 0.12 0.48 -0.75 4.35 4.32 2oafA1 LEU 133 HB2 -0.18 0.12 0.06 -0.04 1.64 1.60 2oafA1 LEU 133 HB3 0.23 0.01 -0.05 -0.04 1.64 1.79 2oafA1 LEU 133 HG -0.66 -0.09 0.00 -0.04 1.64 0.85 2oafA1 LEU 133 HD13 0.05 0.01 -0.03 -0.04 0.93 0.93 2oafA1 LEU 133 HD23 0.20 0.01 -0.06 -0.04 0.89 1.00 2oafA1 ARG 134 H -0.07 0.53 -0.15 -0.55 8.46 8.22 2oafA1 ARG 134 HA 0.01 0.00 0.40 -0.75 4.34 4.01 2oafA1 ARG 134 HB2 -0.06 0.03 -0.03 -0.04 1.90 1.79 2oafA1 ARG 134 HB3 -0.02 0.06 0.08 -0.04 1.80 1.88 2oafA1 ARG 134 HG2 0.00 0.02 -0.24 -0.04 1.67 1.41 2oafA1 ARG 134 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.61 2oafA1 ARG 134 HD2 -0.01 -0.03 -0.05 -0.04 3.22 3.09 2oafA1 ARG 134 HD3 -0.01 -0.00 -0.05 -0.04 3.22 3.12 2oafA1 ALA 135 H 0.05 0.39 -0.30 -0.55 8.40 7.99 2oafA1 ALA 135 HA 0.04 0.01 0.37 -0.75 4.34 4.01 2oafA1 ALA 135 HB3 0.07 0.01 0.09 -0.04 1.41 1.54 2oafA1 LEU 136 H 0.13 0.28 -0.20 -0.55 8.37 8.03 2oafA1 LEU 136 HA 0.12 0.08 0.58 -0.75 4.35 4.37 2oafA1 LEU 136 HB2 0.26 0.02 0.04 -0.04 1.64 1.92 2oafA1 LEU 136 HB3 0.21 0.07 0.01 -0.04 1.64 1.89 2oafA1 LEU 136 HG 0.21 0.18 0.12 -0.04 1.64 2.12 2oafA1 LEU 136 HD13 0.39 0.01 0.03 -0.04 0.93 1.33 2oafA1 LEU 136 HD23 0.15 -0.00 0.02 -0.04 0.89 1.02 2oafA1 ILE 137 H 0.15 0.37 -0.18 -0.55 8.25 8.04 2oafA1 ILE 137 HA 0.43 0.07 0.47 -0.75 4.18 4.40 2oafA1 ILE 137 HB 0.09 0.03 0.11 -0.04 1.89 2.08 2oafA1 ILE 137 HG12 0.07 -0.06 -0.08 -0.04 1.49 1.39 2oafA1 ILE 137 HG13 0.29 0.05 -0.07 -0.04 1.21 1.44 2oafA1 ILE 137 HG23 -0.09 -0.02 -0.16 -0.04 0.93 0.62 2oafA1 ILE 137 HD13 0.34 -0.04 -0.22 -0.04 0.88 0.92 2oafA1 GLU 138 H 0.05 0.55 0.05 -0.55 8.60 8.71 2oafA1 GLU 138 HA 0.01 -0.03 0.13 -0.75 4.29 3.65 2oafA1 GLU 138 HB2 0.00 0.12 0.10 -0.04 2.09 2.27 2oafA1 GLU 138 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.92 2oafA1 GLU 138 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.28 2oafA1 GLU 138 HG3 0.01 0.02 0.09 -0.04 2.34 2.41 2oafA1 PRO 139 HA -0.11 0.02 0.45 -0.51 4.44 4.29 2oafA1 PRO 139 HB2 -0.67 0.07 -0.07 -0.04 2.28 1.57 2oafA1 PRO 139 HB3 -0.22 -0.06 0.09 -0.04 2.02 1.78 2oafA1 PRO 139 HG2 -0.09 0.10 0.04 -0.04 2.03 2.04 2oafA1 PRO 139 HG3 -0.07 -0.07 0.04 -0.04 2.03 1.89 2oafA1 PRO 139 HD2 -0.03 0.21 -0.86 -0.04 3.68 2.96 2oafA1 PRO 139 HD3 -0.01 0.07 -0.10 -0.04 3.65 3.56 2oafA1 HIS 140 H -0.04 0.54 -0.35 -0.55 8.41 8.01 2oafA1 HIS 140 HA 0.04 0.10 0.73 -0.75 4.63 4.75 2oafA1 HIS 140 HB2 0.22 0.09 0.09 -0.04 3.26 3.63 2oafA1 HIS 140 HB3 0.20 -0.09 0.17 -0.04 3.20 3.43 2oafA1 HIS 140 HD2 -0.06 0.25 0.15 -0.04 6.97 7.27 2oafA1 HIS 140 HE1 -0.14 -0.06 -0.02 -0.04 7.75 7.48 2oafA1 ILE 141 H 0.05 0.29 -0.18 -0.55 8.25 7.86 2oafA1 ILE 141 HA 0.14 0.39 0.72 -0.75 4.18 4.67 2oafA1 ILE 141 HB 0.02 0.02 0.08 -0.04 1.89 1.97 2oafA1 ILE 141 HG12 -0.04 0.03 -0.36 -0.04 1.49 1.08 2oafA1 ILE 141 HG13 0.02 0.06 -0.20 -0.04 1.21 1.04 2oafA1 ILE 141 HG23 0.04 0.00 -0.22 -0.04 0.93 0.71 2oafA1 ILE 141 HD13 -0.04 -0.06 -0.25 -0.04 0.88 0.49 2oafA1 PRO 142 HA 0.02 0.04 0.55 -0.51 4.44 4.54 2oafA1 PRO 142 HB2 0.01 -0.05 -0.04 -0.04 2.28 2.16 2oafA1 PRO 142 HB3 -0.05 -0.06 0.09 -0.04 2.02 1.96 2oafA1 PRO 142 HG2 0.21 0.02 0.07 -0.04 2.03 2.29 2oafA1 PRO 142 HG3 -0.11 -0.01 0.08 -0.04 2.03 1.95 2oafA1 PRO 142 HD2 0.28 0.14 0.35 -0.04 3.68 4.40 2oafA1 PRO 142 HD3 0.28 0.40 0.36 -0.04 3.65 4.65 2oafA1 ALA 143 H 0.01 0.10 0.06 -0.55 8.40 8.02 2oafA1 ALA 143 HA 0.01 0.12 0.27 -0.75 4.34 3.98 2oafA1 ALA 143 HB3 0.00 0.00 0.08 -0.04 1.41 1.45