============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 18 0.840 -5.153 15.381 -5.816 -99.200 -91.000 PHE 19 1.000 -0.456 8.545 -6.648 -99.200 -91.000 PHE 33 1.000 -2.045 7.600 -11.139 -99.200 -91.000 PHE 36 1.000 -9.673 2.069 -16.677 -99.200 -91.000 PHE 47 1.000 -4.467 4.222 -7.089 -99.200 -91.000 PHE 57 1.000 -5.124 2.066 6.414 -99.200 -91.000 TYR 59 0.840 -1.658 4.330 -2.516 -99.200 -91.000 PHE 64 1.000 5.501 6.205 -7.604 -99.200 -91.000 HIS 65 0.900 8.800 -0.246 -3.497 -99.200 -91.000 PHE 71 1.000 8.723 -4.274 -15.653 -99.200 -91.000 PHE 78 1.000 -0.311 2.107 3.468 -99.200 -91.000 TYR 90 0.840 -11.457 -4.039 -0.055 -99.200 -91.000 PHE 94 1.000 -7.630 -5.884 -2.950 -99.200 -91.000 PHE 99 1.000 -6.080 -11.821 -13.010 -99.200 -91.000 HIS 103 0.900 -0.628 -5.616 -16.926 -99.200 -91.000 TYR 104 0.840 -5.919 -3.042 -22.810 -99.200 -91.000 TRP 108 1.040 -3.091 1.211 -20.228 -99.200 -91.000 TRP6 108 1.020 -5.417 0.786 -20.075 -99.200 -91.000 PHE 123 1.000 0.854 2.998 -6.876 -99.200 -91.000 PHE 124 1.000 2.605 -3.370 -12.426 -99.200 -91.000 TRP 132 1.040 6.428 -9.437 -18.621 -99.200 -91.000 TRP6 132 1.020 7.055 -7.503 -19.822 -99.200 -91.000 HIS 137 0.900 1.478 -8.596 -11.356 -99.200 -91.000 PHE 140 1.000 -5.361 0.044 -9.744 -99.200 -91.000 PHE 182 1.000 -13.221 10.330 -18.900 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iciA1 GLY -3 HA2 0.00 -0.00 0.11 -0.51 4.01 3.61 3iciA1 GLY -3 HA3 0.00 -0.06 0.15 -0.51 4.01 3.60 3iciA1 PRO -2 HA 0.00 0.02 0.59 -0.51 4.44 4.54 3iciA1 PRO -2 HB2 0.00 -0.10 0.09 -0.04 2.28 2.23 3iciA1 PRO -2 HB3 0.00 -0.01 0.12 -0.04 2.02 2.09 3iciA1 PRO -2 HG2 0.00 0.02 0.09 -0.04 2.03 2.11 3iciA1 PRO -2 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 3iciA1 PRO -2 HD2 0.00 0.05 0.17 -0.04 3.68 3.87 3iciA1 PRO -2 HD3 0.00 0.25 0.14 -0.04 3.65 4.00 3iciA1 LEU -1 H 0.00 0.11 0.21 -0.55 8.37 8.15 3iciA1 LEU -1 HA 0.00 0.17 0.22 -0.75 4.35 4.00 3iciA1 LEU -1 HB2 0.00 -0.05 0.10 -0.04 1.64 1.65 3iciA1 LEU -1 HB3 0.00 0.04 0.02 -0.04 1.64 1.66 3iciA1 LEU -1 HG 0.00 0.00 0.12 -0.04 1.64 1.72 3iciA1 LEU -1 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 3iciA1 LEU -1 HD23 0.00 0.03 -0.00 -0.04 0.89 0.88 3iciA1 GLY 0 H 0.00 0.04 -0.06 -0.55 8.43 7.87 3iciA1 GLY 0 HA2 0.00 0.10 0.47 -0.51 4.01 4.08 3iciA1 GLY 0 HA3 0.00 0.02 0.27 -0.51 4.01 3.79 3iciA1 SER 1 H 0.00 0.02 -0.20 -0.55 8.46 7.74 3iciA1 SER 1 HA -0.00 0.03 0.41 -0.75 4.49 4.17 3iciA1 SER 1 HB2 0.00 -0.08 0.07 -0.04 3.95 3.90 3iciA1 SER 1 HB3 0.00 0.12 0.08 -0.04 3.93 4.09 3iciA1 ASP 2 H 0.00 0.48 -0.11 -0.55 8.40 8.23 3iciA1 ASP 2 HA -0.00 0.02 0.33 -0.75 4.63 4.22 3iciA1 ASP 2 HB2 0.00 -0.03 0.06 -0.04 2.71 2.70 3iciA1 ASP 2 HB3 0.00 -0.03 -0.06 -0.04 2.70 2.57 3iciA1 GLU 3 H 0.00 0.49 -0.24 -0.55 8.60 8.31 3iciA1 GLU 3 HA 0.00 -0.05 0.32 -0.75 4.29 3.81 3iciA1 GLU 3 HB2 0.01 -0.08 0.10 -0.04 2.09 2.07 3iciA1 GLU 3 HB3 0.00 0.08 0.15 -0.04 1.99 2.19 3iciA1 GLU 3 HG2 0.01 -0.09 -0.04 -0.04 2.34 2.17 3iciA1 GLU 3 HG3 0.00 0.04 -0.25 -0.04 2.34 2.09 3iciA1 LYS 4 H -0.00 0.30 -0.26 -0.55 8.42 7.91 3iciA1 LYS 4 HA -0.00 0.03 0.50 -0.75 4.32 4.10 3iciA1 LYS 4 HB2 -0.00 0.10 0.15 -0.04 1.87 2.07 3iciA1 LYS 4 HB3 -0.00 -0.09 0.10 -0.04 1.79 1.75 3iciA1 LYS 4 HG2 0.00 -0.06 -0.03 -0.04 1.46 1.33 3iciA1 LYS 4 HG3 -0.00 0.16 0.03 -0.04 1.46 1.60 3iciA1 LYS 4 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.58 3iciA1 LYS 4 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 3iciA1 LYS 4 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 3iciA1 LYS 4 HE3 0.00 -0.05 -0.04 -0.04 2.99 2.86 3iciA1 LYS 6 HA -0.02 -0.20 0.23 -0.75 4.32 3.58 3iciA1 LYS 6 HB2 -0.00 0.07 -0.38 -0.04 1.87 1.52 3iciA1 LYS 6 HB3 -0.01 0.06 -0.25 -0.04 1.79 1.55 3iciA1 LYS 6 HG2 -0.01 0.04 -0.28 -0.04 1.46 1.17 3iciA1 LYS 6 HG3 0.01 -0.13 -0.14 -0.04 1.46 1.16 3iciA1 LYS 6 HD2 0.01 -0.09 -0.03 -0.04 1.69 1.55 3iciA1 LYS 6 HD3 0.00 0.30 0.05 -0.04 1.68 2.00 3iciA1 LYS 6 HE2 0.01 0.00 -0.06 -0.04 2.99 2.90 3iciA1 LYS 6 HE3 0.02 -0.12 -0.04 -0.04 2.99 2.82 3iciA1 GLY 7 H -0.03 0.59 0.23 -0.55 8.43 8.67 3iciA1 GLY 7 HA2 -0.10 0.14 0.68 -0.51 4.01 4.21 3iciA1 GLY 7 HA3 -0.10 -0.06 0.28 -0.51 4.01 3.62 3iciA1 PRO 8 HA -0.11 0.11 0.34 -0.51 4.44 4.27 3iciA1 PRO 8 HB2 -0.48 -0.04 -0.05 -0.04 2.28 1.67 3iciA1 PRO 8 HB3 -0.26 0.05 0.05 -0.04 2.02 1.82 3iciA1 PRO 8 HG2 -1.46 -0.01 -0.10 -0.04 2.03 0.41 3iciA1 PRO 8 HG3 -0.83 0.02 -0.03 -0.04 2.03 1.15 3iciA1 PRO 8 HD2 -0.12 0.14 0.06 -0.04 3.68 3.72 3iciA1 PRO 8 HD3 -0.16 0.15 0.13 -0.04 3.65 3.73 3iciA1 LYS 9 H -0.01 0.08 0.08 -0.55 8.42 8.02 3iciA1 LYS 9 HA -0.05 0.00 0.47 -0.75 4.32 3.99 3iciA1 LYS 9 HB2 0.01 0.00 0.01 -0.04 1.87 1.85 3iciA1 LYS 9 HB3 -0.02 0.00 -0.28 -0.04 1.79 1.45 3iciA1 LYS 9 HG2 0.02 -0.07 -0.40 -0.04 1.46 0.97 3iciA1 LYS 9 HG3 0.00 0.00 -0.18 -0.04 1.46 1.24 3iciA1 LYS 9 HD2 0.02 -0.03 -0.09 -0.04 1.69 1.54 3iciA1 LYS 9 HD3 0.02 0.00 -0.21 -0.04 1.68 1.45 3iciA1 LYS 9 HE2 0.03 0.00 -0.07 -0.04 2.99 2.91 3iciA1 LYS 9 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 3iciA1 VAL 10 H -0.34 0.87 0.27 -0.55 8.24 8.48 3iciA1 VAL 10 HA -0.11 0.11 0.61 -0.75 4.13 3.99 3iciA1 VAL 10 HB -1.56 0.07 0.20 -0.04 2.12 0.80 3iciA1 VAL 10 HG13 -0.27 -0.04 -0.04 -0.04 0.97 0.57 3iciA1 VAL 10 HG23 -0.26 0.02 -0.05 -0.04 0.95 0.62 3iciA1 THR 11 H -0.09 0.49 0.47 -0.55 8.28 8.61 3iciA1 THR 11 HA -0.03 0.24 0.86 -0.75 4.39 4.70 3iciA1 THR 11 HB 0.01 0.10 0.11 -0.04 4.32 4.49 3iciA1 THR 11 HG23 0.02 0.05 -0.10 -0.04 1.22 1.15 3iciA1 VAL 12 H -0.07 0.20 0.32 -0.55 8.24 8.14 3iciA1 VAL 12 HA 0.02 0.12 0.57 -0.75 4.13 4.09 3iciA1 VAL 12 HB 0.01 0.16 -0.07 -0.04 2.12 2.18 3iciA1 VAL 12 HG13 0.01 -0.04 -0.16 -0.04 0.97 0.74 3iciA1 VAL 12 HG23 0.03 0.04 0.06 -0.04 0.95 1.03 3iciA1 LYS 13 H 0.04 0.62 0.34 -0.55 8.42 8.87 3iciA1 LYS 13 HA 0.02 0.24 1.11 -0.75 4.32 4.94 3iciA1 LYS 13 HB2 0.07 0.09 0.09 -0.04 1.87 2.07 3iciA1 LYS 13 HB3 0.06 0.00 0.03 -0.04 1.79 1.84 3iciA1 LYS 13 HG2 0.03 0.04 -0.03 -0.04 1.46 1.46 3iciA1 LYS 13 HG3 0.06 -0.11 -0.27 -0.04 1.46 1.09 3iciA1 LYS 13 HD2 0.10 0.05 -0.15 -0.04 1.69 1.65 3iciA1 LYS 13 HD3 0.06 -0.02 -0.11 -0.04 1.68 1.57 3iciA1 LYS 13 HE2 0.14 -0.03 -0.11 -0.04 2.99 2.95 3iciA1 LYS 13 HE3 0.35 -0.01 -0.10 -0.04 2.99 3.19 3iciA1 VAL 14 H 0.12 0.48 0.38 -0.55 8.24 8.67 3iciA1 VAL 14 HA 0.07 0.29 1.02 -0.75 4.13 4.75 3iciA1 VAL 14 HB 0.31 -0.11 0.06 -0.04 2.12 2.33 3iciA1 VAL 14 HG13 -0.07 0.01 -0.14 -0.04 0.97 0.73 3iciA1 VAL 14 HG23 0.05 -0.00 -0.17 -0.04 0.95 0.79 3iciA1 TYR 15 H -0.08 0.53 0.26 -0.55 8.29 8.45 3iciA1 TYR 15 HA -0.07 0.33 1.18 -0.75 4.56 5.24 3iciA1 TYR 15 HB2 0.03 0.02 -0.06 -0.04 3.06 3.01 3iciA1 TYR 15 HB3 -0.00 -0.04 -0.05 -0.04 2.98 2.85 3iciA1 TYR 15 HD2 0.06 -0.02 -0.35 -0.04 7.15 6.80 3iciA1 TYR 15 HE2 0.04 0.07 -0.27 -0.04 6.85 6.64 3iciA1 PHE 16 H 0.14 0.63 0.36 -0.55 8.34 8.92 3iciA1 PHE 16 HA 0.08 0.29 0.99 -0.75 4.62 5.22 3iciA1 PHE 16 HB2 0.18 -0.09 0.14 -0.04 3.15 3.34 3iciA1 PHE 16 HB3 0.21 0.05 -0.08 -0.04 3.06 3.19 3iciA1 PHE 16 HD2 0.31 0.13 -0.07 -0.04 7.28 7.61 3iciA1 PHE 16 HE2 0.09 -0.01 -0.12 -0.04 7.38 7.30 3iciA1 PHE 16 HZ -0.81 -0.00 -0.12 -0.04 7.32 6.35 3iciA1 ASP 17 H 0.25 0.68 0.23 -0.55 8.40 9.02 3iciA1 ASP 17 HA 0.15 0.18 0.92 -0.75 4.63 5.12 3iciA1 ASP 17 HB2 0.14 -0.06 0.14 -0.04 2.71 2.90 3iciA1 ASP 17 HB3 0.10 0.03 0.00 -0.04 2.70 2.79 3iciA1 LEU 18 H 0.10 0.62 0.32 -0.55 8.37 8.87 3iciA1 LEU 18 HA 0.12 0.29 0.92 -0.75 4.35 4.93 3iciA1 LEU 18 HB2 0.07 -0.00 0.00 -0.04 1.64 1.66 3iciA1 LEU 18 HB3 0.07 0.05 -0.05 -0.04 1.64 1.68 3iciA1 LEU 18 HG 0.21 -0.00 -0.22 -0.04 1.64 1.59 3iciA1 LEU 18 HD13 0.02 -0.01 -0.18 -0.04 0.93 0.73 3iciA1 LEU 18 HD23 0.33 0.01 -0.24 -0.04 0.89 0.95 3iciA1 ARG 19 H 0.08 0.55 0.39 -0.55 8.46 8.93 3iciA1 ARG 19 HA 0.04 0.17 0.91 -0.75 4.34 4.71 3iciA1 ARG 19 HB2 0.05 -0.04 0.06 -0.04 1.90 1.93 3iciA1 ARG 19 HB3 0.04 0.20 -0.15 -0.04 1.80 1.85 3iciA1 ARG 19 HG2 0.03 0.00 -0.38 -0.04 1.67 1.29 3iciA1 ARG 19 HG3 0.05 -0.07 -0.30 -0.04 1.67 1.31 3iciA1 ARG 19 HD2 0.03 -0.04 -0.13 -0.04 3.22 3.05 3iciA1 ARG 19 HD3 0.04 -0.01 -0.11 -0.04 3.22 3.09 3iciA1 ILE 20 H 0.03 0.62 0.17 -0.55 8.25 8.52 3iciA1 ILE 20 HA 0.04 0.29 0.97 -0.75 4.18 4.73 3iciA1 ILE 20 HB 0.02 -0.03 0.10 -0.04 1.89 1.94 3iciA1 ILE 20 HG12 0.02 0.06 -0.10 -0.04 1.49 1.43 3iciA1 ILE 20 HG13 0.02 -0.10 -0.27 -0.04 1.21 0.81 3iciA1 ILE 20 HG23 0.02 0.01 -0.14 -0.04 0.93 0.78 3iciA1 ILE 20 HD13 0.00 -0.00 -0.15 -0.04 0.88 0.69 3iciA1 GLY 21 H 0.04 0.58 0.04 -0.55 8.43 8.54 3iciA1 GLY 21 HA2 0.03 0.02 0.33 -0.51 4.01 3.88 3iciA1 GLY 21 HA3 0.02 0.00 0.61 -0.51 4.01 4.13 3iciA1 ASP 22 H 0.02 0.14 0.15 -0.55 8.40 8.16 3iciA1 ASP 22 HA 0.02 0.20 0.65 -0.75 4.63 4.74 3iciA1 ASP 22 HB2 0.02 0.01 0.08 -0.04 2.71 2.77 3iciA1 ASP 22 HB3 0.02 0.01 0.16 -0.04 2.70 2.85 3iciA1 GLU 23 H 0.02 0.41 -0.49 -0.55 8.60 8.00 3iciA1 GLU 23 HA 0.02 0.14 0.89 -0.75 4.29 4.58 3iciA1 GLU 23 HB2 0.02 -0.06 0.01 -0.04 2.09 2.01 3iciA1 GLU 23 HB3 0.02 0.11 0.12 -0.04 1.99 2.20 3iciA1 GLU 23 HG2 0.01 0.23 -0.28 -0.04 2.34 2.27 3iciA1 GLU 23 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 3iciA1 ASP 24 H 0.02 0.15 0.15 -0.55 8.40 8.18 3iciA1 ASP 24 HA 0.03 0.14 0.73 -0.75 4.63 4.78 3iciA1 ASP 24 HB2 0.02 -0.01 0.16 -0.04 2.71 2.85 3iciA1 ASP 24 HB3 0.02 -0.05 0.03 -0.04 2.70 2.66 3iciA1 VAL 25 H 0.03 0.56 0.34 -0.55 8.24 8.61 3iciA1 VAL 25 HA 0.01 0.26 1.05 -0.75 4.13 4.70 3iciA1 VAL 25 HB 0.01 -0.04 0.08 -0.04 2.12 2.13 3iciA1 VAL 25 HG13 0.01 0.03 -0.18 -0.04 0.97 0.79 3iciA1 VAL 25 HG23 0.02 0.01 -0.24 -0.04 0.95 0.69 3iciA1 GLY 26 H 0.03 0.15 0.19 -0.55 8.43 8.25 3iciA1 GLY 26 HA2 0.02 0.02 0.27 -0.51 4.01 3.81 3iciA1 GLY 26 HA3 0.01 0.23 0.97 -0.51 4.01 4.71 3iciA1 ARG 27 H 0.00 0.16 0.21 -0.55 8.46 8.28 3iciA1 ARG 27 HA 0.08 0.35 1.02 -0.75 4.34 5.04 3iciA1 ARG 27 HB2 0.02 -0.03 0.01 -0.04 1.90 1.86 3iciA1 ARG 27 HB3 -0.01 -0.04 0.06 -0.04 1.80 1.76 3iciA1 ARG 27 HG2 -0.00 -0.05 -0.22 -0.04 1.67 1.36 3iciA1 ARG 27 HG3 0.10 0.14 -0.08 -0.04 1.67 1.79 3iciA1 ARG 27 HD2 0.15 -0.00 -0.23 -0.04 3.22 3.09 3iciA1 ARG 27 HD3 -0.00 -0.02 -0.10 -0.04 3.22 3.05 3iciA1 VAL 28 H 0.04 0.68 0.42 -0.55 8.24 8.83 3iciA1 VAL 28 HA -0.18 0.20 0.98 -0.75 4.13 4.37 3iciA1 VAL 28 HB -0.16 -0.03 0.13 -0.04 2.12 2.01 3iciA1 VAL 28 HG13 -0.71 -0.00 -0.13 -0.04 0.97 0.08 3iciA1 VAL 28 HG23 -0.03 0.03 -0.12 -0.04 0.95 0.79 3iciA1 ILE 29 H -0.33 0.56 0.31 -0.55 8.25 8.25 3iciA1 ILE 29 HA -0.24 0.36 1.16 -0.75 4.18 4.70 3iciA1 ILE 29 HB -0.12 -0.11 0.11 -0.04 1.89 1.73 3iciA1 ILE 29 HG12 0.02 0.06 -0.11 -0.04 1.49 1.42 3iciA1 ILE 29 HG13 -0.06 -0.08 -0.41 -0.04 1.21 0.62 3iciA1 ILE 29 HG23 -0.03 0.00 -0.19 -0.04 0.93 0.67 3iciA1 ILE 29 HD13 -0.04 0.01 -0.12 -0.04 0.88 0.69 3iciA1 PHE 30 H -0.13 0.79 0.43 -0.55 8.34 8.88 3iciA1 PHE 30 HA -0.22 0.16 0.93 -0.75 4.62 4.74 3iciA1 PHE 30 HB2 -0.16 -0.07 0.02 -0.04 3.15 2.91 3iciA1 PHE 30 HB3 -0.35 -0.01 -0.09 -0.04 3.06 2.57 3iciA1 PHE 30 HD2 -0.33 0.01 -0.19 -0.04 7.28 6.74 3iciA1 PHE 30 HE2 -1.13 0.02 -0.18 -0.04 7.38 6.05 3iciA1 PHE 30 HZ -0.11 0.02 -0.15 -0.04 7.32 7.04 3iciA1 GLY 31 H -0.19 0.69 0.41 -0.55 8.43 8.80 3iciA1 GLY 31 HA2 -0.13 0.23 1.02 -0.51 4.01 4.62 3iciA1 GLY 31 HA3 -0.22 0.07 0.42 -0.51 4.01 3.77 3iciA1 LEU 32 H -0.23 0.64 0.42 -0.55 8.37 8.66 3iciA1 LEU 32 HA -0.68 0.00 1.10 -0.75 4.35 4.02 3iciA1 LEU 32 HB2 -0.06 0.00 0.03 -0.04 1.64 1.58 3iciA1 LEU 32 HB3 -0.03 0.00 0.04 -0.04 1.64 1.60 3iciA1 LEU 32 HG -0.08 0.00 -0.38 -0.04 1.64 1.14 3iciA1 LEU 32 HD13 0.25 0.01 -0.20 -0.04 0.93 0.95 3iciA1 LEU 32 HD23 -0.29 0.01 -0.16 -0.04 0.89 0.41 3iciA1 PHE 33 H -0.27 0.70 0.22 -0.55 8.34 8.43 3iciA1 PHE 33 HA -0.04 0.32 0.74 -0.75 4.62 4.89 3iciA1 PHE 33 HB2 0.05 0.01 0.20 -0.04 3.15 3.37 3iciA1 PHE 33 HB3 0.02 -0.02 0.08 -0.04 3.06 3.10 3iciA1 PHE 33 HD2 -0.01 0.05 -0.51 -0.04 7.28 6.77 3iciA1 PHE 33 HE2 -0.10 0.06 -0.28 -0.04 7.38 7.02 3iciA1 PHE 33 HZ -0.56 0.05 -0.20 -0.04 7.32 6.57 3iciA1 GLY 34 H 0.05 0.28 0.14 -0.55 8.43 8.36 3iciA1 GLY 34 HA2 0.07 0.06 0.09 -0.51 4.01 3.71 3iciA1 GLY 34 HA3 0.04 0.11 0.22 -0.51 4.01 3.87 3iciA1 LYS 35 H 0.08 0.09 -0.18 -0.55 8.42 7.85 3iciA1 LYS 35 HA 0.04 0.23 0.88 -0.75 4.32 4.71 3iciA1 LYS 35 HB2 0.04 -0.05 0.03 -0.04 1.87 1.86 3iciA1 LYS 35 HB3 0.03 0.06 0.04 -0.04 1.79 1.89 3iciA1 LYS 35 HG2 0.03 -0.07 -0.10 -0.04 1.46 1.27 3iciA1 LYS 35 HG3 0.02 0.04 -0.01 -0.04 1.46 1.47 3iciA1 LYS 35 HD2 0.02 0.02 0.04 -0.04 1.69 1.73 3iciA1 LYS 35 HD3 0.02 0.03 0.07 -0.04 1.68 1.77 3iciA1 LYS 35 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 3iciA1 LYS 35 HE3 0.02 0.02 -0.00 -0.04 2.99 2.98 3iciA1 THR 36 H 0.11 0.12 -0.23 -0.55 8.28 7.73 3iciA1 THR 36 HA 0.04 0.19 0.67 -0.75 4.39 4.54 3iciA1 THR 36 HB 0.15 0.04 0.14 -0.04 4.32 4.61 3iciA1 THR 36 HG23 0.04 0.00 -0.06 -0.04 1.22 1.16 3iciA1 VAL 37 H 0.12 0.52 0.06 -0.55 8.24 8.38 3iciA1 VAL 37 HA 0.05 0.21 0.72 -0.75 4.13 4.36 3iciA1 VAL 37 HB 0.10 -0.19 0.18 -0.04 2.12 2.17 3iciA1 VAL 37 HG13 0.04 0.03 -0.04 -0.04 0.97 0.97 3iciA1 VAL 37 HG23 0.22 0.02 0.12 -0.04 0.95 1.26 3iciA1 PRO 38 HA 0.04 0.06 0.40 -0.51 4.44 4.43 3iciA1 PRO 38 HB2 0.02 0.01 -0.04 -0.04 2.28 2.22 3iciA1 PRO 38 HB3 0.03 0.24 0.15 -0.04 2.02 2.39 3iciA1 PRO 38 HG2 0.01 -0.02 0.03 -0.04 2.03 2.01 3iciA1 PRO 38 HG3 0.02 0.14 -0.00 -0.04 2.03 2.14 3iciA1 PRO 38 HD2 0.03 0.17 -0.12 -0.04 3.68 3.71 3iciA1 PRO 38 HD3 0.04 0.18 -0.60 -0.04 3.65 3.22 3iciA1 LYS 39 H 0.02 0.17 -0.17 -0.55 8.42 7.89 3iciA1 LYS 39 HA 0.04 0.13 0.36 -0.75 4.32 4.09 3iciA1 LYS 39 HB2 0.00 -0.02 0.06 -0.04 1.87 1.87 3iciA1 LYS 39 HB3 -0.24 0.05 -0.01 -0.04 1.79 1.55 3iciA1 LYS 39 HG2 -0.13 0.04 -0.00 -0.04 1.46 1.33 3iciA1 LYS 39 HG3 -0.04 -0.03 0.01 -0.04 1.46 1.36 3iciA1 LYS 39 HD2 -0.07 0.01 -0.00 -0.04 1.69 1.58 3iciA1 LYS 39 HD3 -0.25 0.02 -0.01 -0.04 1.68 1.40 3iciA1 LYS 39 HE2 -0.07 0.04 -0.00 -0.04 2.99 2.91 3iciA1 LYS 39 HE3 -0.10 0.01 -0.01 -0.04 2.99 2.85 3iciA1 THR 40 H 0.08 0.08 -0.26 -0.55 8.28 7.64 3iciA1 THR 40 HA 0.22 0.10 0.37 -0.75 4.39 4.33 3iciA1 THR 40 HB 0.05 0.08 0.06 -0.04 4.32 4.47 3iciA1 THR 40 HG23 -0.22 0.01 -0.09 -0.04 1.22 0.88 3iciA1 VAL 41 H 0.04 0.58 -0.11 -0.55 8.24 8.19 3iciA1 VAL 41 HA 0.00 0.02 0.47 -0.75 4.13 3.87 3iciA1 VAL 41 HB 0.05 0.13 0.04 -0.04 2.12 2.30 3iciA1 VAL 41 HG13 0.05 -0.02 -0.22 -0.04 0.97 0.73 3iciA1 VAL 41 HG23 0.12 -0.01 -0.21 -0.04 0.95 0.81 3iciA1 ASP 42 H 0.03 0.69 -0.13 -0.55 8.40 8.44 3iciA1 ASP 42 HA -0.01 -0.02 0.37 -0.75 4.63 4.22 3iciA1 ASP 42 HB2 0.07 0.08 0.15 -0.04 2.71 2.97 3iciA1 ASP 42 HB3 -0.01 -0.03 0.01 -0.04 2.70 2.63 3iciA1 ASN 43 H -0.03 0.44 -0.29 -0.55 8.53 8.11 3iciA1 ASN 43 HA -0.28 -0.02 0.46 -0.75 4.76 4.17 3iciA1 ASN 43 HB2 -0.31 0.04 0.13 -0.04 2.88 2.70 3iciA1 ASN 43 HB3 -0.04 0.15 0.17 -0.04 2.79 3.03 3iciA1 ASN 43 HD21 0.26 0.25 0.08 -0.04 7.03 7.58 3iciA1 ASN 43 HD22 0.22 -0.02 -0.03 -0.04 7.74 7.88 3iciA1 PHE 44 H 0.04 0.55 -0.06 -0.55 8.34 8.31 3iciA1 PHE 44 HA 0.07 0.04 0.40 -0.75 4.62 4.37 3iciA1 PHE 44 HB2 -0.37 0.06 0.08 -0.04 3.15 2.88 3iciA1 PHE 44 HB3 -0.09 0.04 0.11 -0.04 3.06 3.08 3iciA1 PHE 44 HD2 0.05 0.04 -0.15 -0.04 7.28 7.18 3iciA1 PHE 44 HE2 -0.93 -0.02 -0.13 -0.04 7.38 6.26 3iciA1 PHE 44 HZ -1.43 -0.01 -0.15 -0.04 7.32 5.69 3iciA1 VAL 45 H 0.08 0.67 -0.16 -0.55 8.24 8.27 3iciA1 VAL 45 HA -0.07 -0.00 0.31 -0.75 4.13 3.62 3iciA1 VAL 45 HB -0.01 0.11 0.08 -0.04 2.12 2.26 3iciA1 VAL 45 HG13 -0.03 -0.01 -0.11 -0.04 0.97 0.78 3iciA1 VAL 45 HG23 0.10 0.02 -0.08 -0.04 0.95 0.94 3iciA1 ALA 46 H -0.12 0.60 -0.13 -0.55 8.40 8.20 3iciA1 ALA 46 HA -0.18 -0.03 0.38 -0.75 4.34 3.76 3iciA1 ALA 46 HB3 -0.22 0.02 0.14 -0.04 1.41 1.31 3iciA1 LEU 47 H -0.28 0.56 -0.19 -0.55 8.37 7.91 3iciA1 LEU 47 HA -0.49 0.11 0.55 -0.75 4.35 3.76 3iciA1 LEU 47 HB2 -0.79 0.13 0.16 -0.04 1.64 1.11 3iciA1 LEU 47 HB3 -1.24 -0.16 0.13 -0.04 1.64 0.33 3iciA1 LEU 47 HG -0.24 0.06 0.08 -0.04 1.64 1.51 3iciA1 LEU 47 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 3iciA1 LEU 47 HD23 -0.11 0.00 -0.08 -0.04 0.89 0.66 3iciA1 ALA 48 H -0.29 0.52 -0.15 -0.55 8.40 7.93 3iciA1 ALA 48 HA -0.02 -0.03 0.57 -0.75 4.34 4.12 3iciA1 ALA 48 HB3 -0.15 0.00 0.06 -0.04 1.41 1.28 3iciA1 THR 49 H -0.18 0.52 -0.05 -0.55 8.28 8.03 3iciA1 THR 49 HA -0.11 0.10 0.65 -0.75 4.39 4.27 3iciA1 THR 49 HB -0.09 0.00 0.13 -0.04 4.32 4.32 3iciA1 THR 49 HG23 -0.08 0.02 0.06 -0.04 1.22 1.19 3iciA1 GLY 50 H -0.26 0.35 -0.21 -0.55 8.43 7.76 3iciA1 GLY 50 HA2 -0.33 0.19 0.22 -0.51 4.01 3.58 3iciA1 GLY 50 HA3 -0.20 0.11 0.50 -0.51 4.01 3.91 3iciA1 GLU 51 H -0.23 0.18 -0.07 -0.55 8.60 7.93 3iciA1 GLU 51 HA -0.16 0.12 0.11 -0.75 4.29 3.61 3iciA1 GLU 51 HB2 -0.13 0.02 0.09 -0.04 2.09 2.02 3iciA1 GLU 51 HB3 -0.13 -0.00 0.06 -0.04 1.99 1.88 3iciA1 GLU 51 HG2 -0.22 0.04 0.15 -0.04 2.34 2.28 3iciA1 GLU 51 HG3 -0.20 0.03 -0.15 -0.04 2.34 1.98 3iciA1 LYS 52 H -0.47 0.13 -0.30 -0.55 8.42 7.22 3iciA1 LYS 52 HA -0.26 0.19 0.80 -0.75 4.32 4.29 3iciA1 LYS 52 HB2 -1.35 0.01 -0.02 -0.04 1.87 0.47 3iciA1 LYS 52 HB3 -0.53 0.04 0.12 -0.04 1.79 1.38 3iciA1 LYS 52 HG2 -0.39 -0.09 -0.05 -0.04 1.46 0.89 3iciA1 LYS 52 HG3 -0.36 -0.01 0.00 -0.04 1.46 1.05 3iciA1 LYS 52 HD2 -0.16 0.05 0.03 -0.04 1.69 1.56 3iciA1 LYS 52 HD3 -0.20 0.07 -0.13 -0.04 1.68 1.38 3iciA1 LYS 52 HE2 -0.20 -0.06 -0.04 -0.04 2.99 2.64 3iciA1 LYS 52 HE3 -0.20 0.02 -0.00 -0.04 2.99 2.77 3iciA1 GLY 53 H -0.31 0.55 -0.16 -0.55 8.43 7.97 3iciA1 GLY 53 HA2 -0.11 0.03 0.29 -0.51 4.01 3.71 3iciA1 GLY 53 HA3 -0.06 0.11 0.69 -0.51 4.01 4.24 3iciA1 PHE 54 H -0.71 0.14 -0.13 -0.55 8.34 7.09 3iciA1 PHE 54 HA -0.23 0.16 0.59 -0.75 4.62 4.39 3iciA1 PHE 54 HB2 -0.35 -0.05 0.04 -0.04 3.15 2.76 3iciA1 PHE 54 HB3 -0.09 0.12 -0.13 -0.04 3.06 2.92 3iciA1 PHE 54 HD2 -0.28 0.03 -0.34 -0.04 7.28 6.66 3iciA1 PHE 54 HE2 -0.03 0.03 -0.19 -0.04 7.38 7.15 3iciA1 PHE 54 HZ -0.06 0.03 -0.12 -0.04 7.32 7.13 3iciA1 GLY 55 H -0.60 0.33 0.19 -0.55 8.43 7.81 3iciA1 GLY 55 HA2 -1.00 -0.03 0.29 -0.51 4.01 2.76 3iciA1 GLY 55 HA3 -0.54 0.26 0.88 -0.51 4.01 4.09 3iciA1 TYR 56 H -0.36 0.64 0.19 -0.55 8.29 8.21 3iciA1 TYR 56 HA -0.03 0.01 0.21 -0.75 4.56 3.99 3iciA1 TYR 56 HB2 -0.22 0.09 -0.01 -0.04 3.06 2.88 3iciA1 TYR 56 HB3 -0.25 -0.06 -0.02 -0.04 2.98 2.61 3iciA1 TYR 56 HD2 -0.01 -0.02 -0.13 -0.04 7.15 6.95 3iciA1 TYR 56 HE2 -0.25 0.08 0.05 -0.04 6.85 6.70 3iciA1 LYS 57 H -0.09 0.11 -0.16 -0.55 8.42 7.72 3iciA1 LYS 57 HA -0.05 0.02 0.27 -0.75 4.32 3.81 3iciA1 LYS 57 HB2 -0.07 0.03 0.04 -0.04 1.87 1.83 3iciA1 LYS 57 HB3 -0.05 0.01 -0.02 -0.04 1.79 1.68 3iciA1 LYS 57 HG2 -0.01 0.08 -0.09 -0.04 1.46 1.40 3iciA1 LYS 57 HG3 -0.02 -0.11 -0.07 -0.04 1.46 1.22 3iciA1 LYS 57 HD2 -0.03 0.01 0.03 -0.04 1.69 1.66 3iciA1 LYS 57 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.57 3iciA1 LYS 57 HE2 0.00 0.01 0.04 -0.04 2.99 3.01 3iciA1 LYS 57 HE3 0.02 0.06 0.15 -0.04 2.99 3.18 3iciA1 ASN 58 H -0.01 0.65 0.29 -0.55 8.53 8.91 3iciA1 ASN 58 HA 0.02 0.02 0.34 -0.75 4.76 4.39 3iciA1 ASN 58 HB2 0.01 0.21 0.14 -0.04 2.88 3.21 3iciA1 ASN 58 HB3 0.02 -0.07 0.15 -0.04 2.79 2.85 3iciA1 ASN 58 HD21 0.00 -0.03 -0.07 -0.04 7.03 6.89 3iciA1 ASN 58 HD22 0.00 0.06 -0.14 -0.04 7.74 7.62 3iciA1 SER 59 H 0.03 0.54 -0.36 -0.55 8.46 8.13 3iciA1 SER 59 HA 0.05 0.12 0.59 -0.75 4.49 4.50 3iciA1 SER 59 HB2 0.10 -0.13 -0.05 -0.04 3.95 3.83 3iciA1 SER 59 HB3 0.18 0.10 0.00 -0.04 3.93 4.17 3iciA1 LYS 60 H 0.02 0.09 0.18 -0.55 8.42 8.16 3iciA1 LYS 60 HA 0.07 0.32 1.00 -0.75 4.32 4.95 3iciA1 LYS 60 HB2 0.07 -0.08 -0.04 -0.04 1.87 1.79 3iciA1 LYS 60 HB3 0.09 0.09 0.01 -0.04 1.79 1.94 3iciA1 LYS 60 HG2 0.06 0.04 -0.17 -0.04 1.46 1.34 3iciA1 LYS 60 HG3 0.04 -0.04 -0.00 -0.04 1.46 1.42 3iciA1 LYS 60 HD2 0.06 0.02 -0.03 -0.04 1.69 1.70 3iciA1 LYS 60 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.64 3iciA1 LYS 60 HE2 0.03 -0.03 0.02 -0.04 2.99 2.97 3iciA1 LYS 60 HE3 0.04 -0.02 0.08 -0.04 2.99 3.05 3iciA1 PHE 61 H 0.29 0.66 0.28 -0.55 8.34 9.02 3iciA1 PHE 61 HA -0.05 0.06 0.93 -0.75 4.62 4.81 3iciA1 PHE 61 HB2 0.02 0.02 0.21 -0.04 3.15 3.36 3iciA1 PHE 61 HB3 -0.03 0.04 0.05 -0.04 3.06 3.08 3iciA1 PHE 61 HD2 0.01 0.04 -0.28 -0.04 7.28 7.01 3iciA1 PHE 61 HE2 0.21 -0.00 -0.23 -0.04 7.38 7.32 3iciA1 PHE 61 HZ 0.74 -0.03 -0.17 -0.04 7.32 7.83 3iciA1 HIS 62 H -0.06 0.14 0.15 -0.55 8.41 8.10 3iciA1 HIS 62 HA 0.03 0.13 0.41 -0.75 4.63 4.45 3iciA1 HIS 62 HB2 -0.00 0.10 0.06 -0.04 3.26 3.38 3iciA1 HIS 62 HB3 -0.02 -0.03 -0.09 -0.04 3.20 3.01 3iciA1 HIS 62 HD2 -0.01 0.14 -0.38 -0.04 6.97 6.68 3iciA1 HIS 62 HE1 -0.09 0.01 -0.16 -0.04 7.75 7.46 3iciA1 ARG 63 H -0.34 0.25 -0.01 -0.55 8.46 7.80 3iciA1 ARG 63 HA -0.04 0.44 0.73 -0.75 4.34 4.72 3iciA1 ARG 63 HB2 -0.08 0.09 -0.13 -0.04 1.90 1.74 3iciA1 ARG 63 HB3 -0.30 -0.16 -0.01 -0.04 1.80 1.29 3iciA1 ARG 63 HG2 -0.08 -0.13 -0.30 -0.04 1.67 1.11 3iciA1 ARG 63 HG3 -0.02 0.18 -0.01 -0.04 1.67 1.78 3iciA1 ARG 63 HD2 0.02 -0.02 -0.11 -0.04 3.22 3.07 3iciA1 ARG 63 HD3 0.02 0.12 -0.05 -0.04 3.22 3.27 3iciA1 VAL 64 H -0.01 0.79 0.27 -0.55 8.24 8.74 3iciA1 VAL 64 HA -0.02 0.05 0.95 -0.75 4.13 4.36 3iciA1 VAL 64 HB 0.02 0.04 0.05 -0.04 2.12 2.18 3iciA1 VAL 64 HG13 0.01 0.01 -0.12 -0.04 0.97 0.82 3iciA1 VAL 64 HG23 0.01 -0.02 -0.16 -0.04 0.95 0.75 3iciA1 ILE 65 H -0.02 0.67 0.25 -0.55 8.25 8.59 3iciA1 ILE 65 HA 0.07 0.18 0.90 -0.75 4.18 4.57 3iciA1 ILE 65 HB 0.13 -0.15 0.14 -0.04 1.89 1.98 3iciA1 ILE 65 HG12 0.08 0.10 -0.06 -0.04 1.49 1.56 3iciA1 ILE 65 HG13 0.02 -0.08 -0.45 -0.04 1.21 0.66 3iciA1 ILE 65 HG23 0.25 0.03 -0.10 -0.04 0.93 1.07 3iciA1 ILE 65 HD13 0.18 -0.01 -0.10 -0.04 0.88 0.92 3iciA1 LYS 66 H 0.06 0.20 0.06 -0.55 8.42 8.18 3iciA1 LYS 66 HA 0.06 0.02 0.44 -0.75 4.32 4.09 3iciA1 LYS 66 HB2 0.04 0.18 0.12 -0.04 1.87 2.17 3iciA1 LYS 66 HB3 0.05 -0.03 0.05 -0.04 1.79 1.82 3iciA1 LYS 66 HG2 0.05 -0.02 -0.16 -0.04 1.46 1.29 3iciA1 LYS 66 HG3 0.05 -0.11 0.02 -0.04 1.46 1.38 3iciA1 LYS 66 HD2 0.03 0.11 -0.03 -0.04 1.69 1.76 3iciA1 LYS 66 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 3iciA1 LYS 66 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 3iciA1 LYS 66 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.91 3iciA1 ASP 67 H 0.09 0.13 0.13 -0.55 8.40 8.20 3iciA1 ASP 67 HA 0.12 0.02 0.25 -0.75 4.63 4.26 3iciA1 ASP 67 HB2 0.09 0.23 0.07 -0.04 2.71 3.06 3iciA1 ASP 67 HB3 0.09 -0.03 0.18 -0.04 2.70 2.90 3iciA1 PHE 68 H 0.21 0.25 -0.28 -0.55 8.34 7.96 3iciA1 PHE 68 HA 0.16 0.09 0.56 -0.75 4.62 4.67 3iciA1 PHE 68 HB2 0.12 0.09 -0.16 -0.04 3.15 3.17 3iciA1 PHE 68 HB3 0.07 0.08 0.02 -0.04 3.06 3.19 3iciA1 PHE 68 HD2 0.10 -0.01 -0.06 -0.04 7.28 7.26 3iciA1 PHE 68 HE2 -0.10 -0.03 -0.10 -0.04 7.38 7.11 3iciA1 PHE 68 HZ -0.08 -0.01 -0.10 -0.04 7.32 7.08 3iciA1 MET 69 H -0.04 0.59 0.30 -0.55 8.47 8.77 3iciA1 MET 69 HA -0.00 0.09 0.66 -0.75 4.52 4.52 3iciA1 MET 69 HB2 -0.04 0.04 -0.06 -0.04 2.15 2.05 3iciA1 MET 69 HB3 -0.33 0.05 -0.29 -0.04 2.03 1.42 3iciA1 MET 69 HG2 -1.49 -0.00 -0.23 -0.04 2.63 0.87 3iciA1 MET 69 HG3 -1.47 -0.05 -0.15 -0.04 2.56 0.84 3iciA1 MET 69 HE3 -0.29 -0.01 -0.23 -0.04 2.10 1.53 3iciA1 ILE 70 H 0.06 0.52 0.33 -0.55 8.25 8.61 3iciA1 ILE 70 HA -0.00 0.25 0.85 -0.75 4.18 4.53 3iciA1 ILE 70 HB -0.02 0.06 0.10 -0.04 1.89 1.99 3iciA1 ILE 70 HG12 0.04 0.04 0.08 -0.04 1.49 1.61 3iciA1 ILE 70 HG13 0.17 -0.10 -0.01 -0.04 1.21 1.23 3iciA1 ILE 70 HG23 -0.03 -0.00 -0.13 -0.04 0.93 0.72 3iciA1 ILE 70 HD13 -0.43 0.00 -0.04 -0.04 0.88 0.37 3iciA1 GLN 71 H 0.05 0.78 0.35 -0.55 8.47 9.10 3iciA1 GLN 71 HA -0.03 0.17 1.16 -0.75 4.36 4.91 3iciA1 GLN 71 HB2 -0.14 -0.04 -0.16 -0.04 2.15 1.77 3iciA1 GLN 71 HB3 -0.31 -0.00 0.09 -0.04 2.02 1.76 3iciA1 GLN 71 HG2 -0.17 -0.01 -0.09 -0.04 2.40 2.09 3iciA1 GLN 71 HG3 -0.02 0.03 -0.05 -0.04 2.39 2.31 3iciA1 GLN 71 HE21 0.07 0.05 -0.07 -0.04 6.97 6.98 3iciA1 GLN 71 HE22 0.09 -0.04 -0.08 -0.04 7.69 7.62 3iciA1 GLY 72 H -0.73 0.64 0.36 -0.55 8.43 8.15 3iciA1 GLY 72 HA2 -0.25 0.02 0.71 -0.51 4.01 3.98 3iciA1 GLY 72 HA3 -1.03 0.08 0.46 -0.51 4.01 3.01 3iciA1 GLY 73 H -0.31 0.29 0.10 -0.55 8.43 7.97 3iciA1 GLY 73 HA2 0.35 0.08 0.24 -0.51 4.01 4.17 3iciA1 GLY 73 HA3 0.25 0.23 0.44 -0.51 4.01 4.42 3iciA1 ASP 74 H 0.00 0.17 -0.24 -0.55 8.40 7.79 3iciA1 ASP 74 HA -0.14 0.19 0.64 -0.75 4.63 4.56 3iciA1 ASP 74 HB2 -0.18 0.19 0.00 -0.04 2.71 2.68 3iciA1 ASP 74 HB3 -0.21 0.08 0.20 -0.04 2.70 2.72 3iciA1 PHE 75 H -0.40 0.34 -0.01 -0.55 8.34 7.71 3iciA1 PHE 75 HA 0.02 0.19 0.60 -0.75 4.62 4.67 3iciA1 PHE 75 HB2 0.04 0.18 0.16 -0.04 3.15 3.48 3iciA1 PHE 75 HB3 0.10 -0.02 -0.08 -0.04 3.06 3.02 3iciA1 PHE 75 HD2 0.06 0.05 -0.14 -0.04 7.28 7.21 3iciA1 PHE 75 HE2 -0.11 0.08 -0.01 -0.04 7.38 7.29 3iciA1 PHE 75 HZ -0.02 0.16 -0.05 -0.04 7.32 7.36 3iciA1 THR 76 H -0.28 -0.23 -0.23 -0.55 8.28 6.99 3iciA1 THR 76 HA 0.00 0.39 1.00 -0.75 4.39 5.03 3iciA1 THR 76 HB -0.10 0.14 0.06 -0.04 4.32 4.38 3iciA1 THR 76 HG23 -0.34 0.03 -0.08 -0.04 1.22 0.78 3iciA1 ARG 77 H -0.13 -0.28 0.00 -0.55 8.46 7.50 3iciA1 ARG 77 HA -0.05 0.38 0.86 -0.75 4.34 4.77 3iciA1 ARG 77 HB2 -0.11 -0.22 -0.05 -0.04 1.90 1.49 3iciA1 ARG 77 HB3 -0.08 0.05 0.01 -0.04 1.80 1.74 3iciA1 ARG 77 HG2 -0.05 0.06 -0.04 -0.04 1.67 1.61 3iciA1 ARG 77 HG3 -0.06 0.27 -0.27 -0.04 1.67 1.56 3iciA1 ARG 77 HD2 -0.07 0.08 -0.14 -0.04 3.22 3.05 3iciA1 ARG 77 HD3 -0.09 -0.20 -0.21 -0.04 3.22 2.67 3iciA1 GLY 78 H -0.10 -0.02 0.05 -0.55 8.43 7.82 3iciA1 GLY 78 HA2 -0.10 0.08 0.42 -0.51 4.01 3.90 3iciA1 GLY 78 HA3 -0.04 0.15 0.37 -0.51 4.01 3.98 3iciA1 ASP 79 H -0.26 -0.27 -0.16 -0.55 8.40 7.15 3iciA1 ASP 79 HA -0.20 0.28 0.74 -0.75 4.63 4.69 3iciA1 ASP 79 HB2 -0.05 0.04 0.13 -0.04 2.71 2.80 3iciA1 ASP 79 HB3 -0.06 0.17 -0.13 -0.04 2.70 2.64 3iciA1 GLY 80 H -0.56 -0.14 0.07 -0.55 8.43 7.26 3iciA1 GLY 80 HA2 -0.20 0.01 0.28 -0.51 4.01 3.58 3iciA1 GLY 80 HA3 -0.06 0.32 0.71 -0.51 4.01 4.47 3iciA1 THR 81 H -0.14 -0.04 -0.18 -0.55 8.28 7.37 3iciA1 THR 81 HA -0.04 0.31 0.84 -0.75 4.39 4.75 3iciA1 THR 81 HB -0.04 0.05 0.10 -0.04 4.32 4.39 3iciA1 THR 81 HG23 -0.04 0.03 -0.14 -0.04 1.22 1.03 3iciA1 GLY 82 H -0.13 -0.17 -0.17 -0.55 8.43 7.41 3iciA1 GLY 82 HA2 -0.11 0.42 0.87 -0.51 4.01 4.68 3iciA1 GLY 82 HA3 -0.15 -0.21 0.28 -0.51 4.01 3.41 3iciA1 GLY 83 H -0.33 0.02 0.14 -0.55 8.43 7.72 3iciA1 GLY 83 HA2 -1.03 -0.02 0.43 -0.51 4.01 2.89 3iciA1 GLY 83 HA3 -0.36 0.13 0.81 -0.51 4.01 4.08 3iciA1 LYS 84 H -0.32 0.28 0.21 -0.55 8.42 8.03 3iciA1 LYS 84 HA -0.01 0.37 0.58 -0.75 4.32 4.51 3iciA1 LYS 84 HB2 -0.05 0.07 -0.00 -0.04 1.87 1.84 3iciA1 LYS 84 HB3 -0.13 0.04 -0.08 -0.04 1.79 1.57 3iciA1 LYS 84 HG2 -0.23 -0.16 -0.16 -0.04 1.46 0.86 3iciA1 LYS 84 HG3 -0.12 0.08 -0.29 -0.04 1.46 1.08 3iciA1 LYS 84 HD2 -0.23 0.06 -0.15 -0.04 1.69 1.32 3iciA1 LYS 84 HD3 -0.22 -0.03 -0.11 -0.04 1.68 1.27 3iciA1 LYS 84 HE2 -0.72 -0.07 -0.12 -0.04 2.99 2.04 3iciA1 LYS 84 HE3 -1.84 0.04 -0.15 -0.04 2.99 1.00 3iciA1 SER 85 H 0.12 0.51 0.10 -0.55 8.46 8.64 3iciA1 SER 85 HA 0.14 0.17 0.65 -0.75 4.49 4.69 3iciA1 SER 85 HB2 -0.04 -0.08 0.07 -0.04 3.95 3.87 3iciA1 SER 85 HB3 0.42 0.11 -0.04 -0.04 3.93 4.38 3iciA1 ILE 86 H -0.32 0.14 0.12 -0.55 8.25 7.65 3iciA1 ILE 86 HA 0.04 0.17 0.54 -0.75 4.18 4.17 3iciA1 ILE 86 HB -0.31 0.04 0.10 -0.04 1.89 1.67 3iciA1 ILE 86 HG12 -0.89 -0.07 0.07 -0.04 1.49 0.55 3iciA1 ILE 86 HG13 -1.51 0.06 -0.25 -0.04 1.21 -0.54 3iciA1 ILE 86 HG23 -0.25 0.00 0.02 -0.04 0.93 0.66 3iciA1 ILE 86 HD13 -0.39 0.01 -0.14 -0.04 0.88 0.32 3iciA1 TYR 87 H -0.23 0.02 -0.38 -0.55 8.29 7.15 3iciA1 TYR 87 HA -0.03 0.20 0.73 -0.75 4.56 4.70 3iciA1 TYR 87 HB2 -0.06 0.06 -0.11 -0.04 3.06 2.91 3iciA1 TYR 87 HB3 -0.04 0.02 0.09 -0.04 2.98 3.00 3iciA1 TYR 87 HD2 -0.57 0.06 -0.08 -0.04 7.15 6.52 3iciA1 TYR 87 HE2 -0.57 0.03 -0.05 -0.04 6.85 6.22 3iciA1 GLY 88 H 0.06 0.30 -0.33 -0.55 8.43 7.92 3iciA1 GLY 88 HA2 0.05 0.04 0.28 -0.51 4.01 3.87 3iciA1 GLY 88 HA3 0.09 0.19 0.62 -0.51 4.01 4.40 3iciA1 GLU 89 H 0.04 0.16 0.13 -0.55 8.60 8.39 3iciA1 GLU 89 HA 0.01 0.02 0.31 -0.75 4.29 3.87 3iciA1 GLU 89 HB2 0.03 -0.02 0.14 -0.04 2.09 2.20 3iciA1 GLU 89 HB3 0.01 0.05 0.02 -0.04 1.99 2.03 3iciA1 GLU 89 HG2 0.00 -0.04 0.11 -0.04 2.34 2.37 3iciA1 GLU 89 HG3 -0.01 0.03 0.05 -0.04 2.34 2.37 3iciA1 ARG 90 H 0.11 0.16 -0.12 -0.55 8.46 8.05 3iciA1 ARG 90 HA 0.20 0.30 0.76 -0.75 4.34 4.84 3iciA1 ARG 90 HB2 0.06 -0.02 -0.10 -0.04 1.90 1.80 3iciA1 ARG 90 HB3 0.04 -0.09 -0.10 -0.04 1.80 1.61 3iciA1 ARG 90 HG2 0.04 -0.12 -0.58 -0.04 1.67 0.97 3iciA1 ARG 90 HG3 0.03 -0.01 -0.17 -0.04 1.67 1.47 3iciA1 ARG 90 HD2 0.04 0.05 -0.66 -0.04 3.22 2.60 3iciA1 ARG 90 HD3 0.08 0.15 -0.11 -0.04 3.22 3.29 3iciA1 PHE 91 H 0.04 0.45 0.20 -0.55 8.34 8.48 3iciA1 PHE 91 HA 0.03 0.15 0.53 -0.75 4.62 4.57 3iciA1 PHE 91 HB2 -0.04 0.02 0.07 -0.04 3.15 3.16 3iciA1 PHE 91 HB3 0.17 0.01 -0.24 -0.04 3.06 2.96 3iciA1 PHE 91 HD2 0.04 0.05 -0.15 -0.04 7.28 7.17 3iciA1 PHE 91 HE2 0.06 0.06 -0.14 -0.04 7.38 7.31 3iciA1 PHE 91 HZ 0.02 -0.04 -0.03 -0.04 7.32 7.23 3iciA1 PRO 92 HA -0.08 -0.04 0.38 -0.51 4.44 4.20 3iciA1 PRO 92 HB2 -0.02 0.13 -0.14 -0.04 2.28 2.20 3iciA1 PRO 92 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 3iciA1 PRO 92 HG2 0.01 0.05 0.02 -0.04 2.03 2.08 3iciA1 PRO 92 HG3 0.02 0.08 0.05 -0.04 2.03 2.14 3iciA1 PRO 92 HD2 0.15 0.08 0.13 -0.04 3.68 4.00 3iciA1 PRO 92 HD3 0.11 0.18 0.17 -0.04 3.65 4.07 3iciA1 ASP 93 H -0.08 0.05 0.20 -0.55 8.40 8.02 3iciA1 ASP 93 HA -0.23 0.01 0.62 -0.75 4.63 4.28 3iciA1 ASP 93 HB2 -0.06 0.05 0.12 -0.04 2.71 2.77 3iciA1 ASP 93 HB3 -0.51 0.05 -0.08 -0.04 2.70 2.11 3iciA1 GLU 94 H -0.16 0.08 0.21 -0.55 8.60 8.17 3iciA1 GLU 94 HA -0.06 0.12 0.40 -0.75 4.29 3.99 3iciA1 GLU 94 HB2 0.04 0.01 0.13 -0.04 2.09 2.22 3iciA1 GLU 94 HB3 -0.05 -0.06 0.19 -0.04 1.99 2.04 3iciA1 GLU 94 HG2 -0.02 0.11 -0.11 -0.04 2.34 2.28 3iciA1 GLU 94 HG3 -0.02 0.07 0.04 -0.04 2.34 2.40 3iciA1 ASN 95 H -0.28 0.24 0.19 -0.55 8.53 8.13 3iciA1 ASN 95 HA -0.24 0.16 0.15 -0.75 4.76 4.07 3iciA1 ASN 95 HB2 -0.04 -0.06 0.20 -0.04 2.88 2.94 3iciA1 ASN 95 HB3 -0.06 0.27 0.24 -0.04 2.79 3.20 3iciA1 ASN 95 HD21 0.01 0.48 0.17 -0.04 7.03 7.64 3iciA1 ASN 95 HD22 -0.02 0.05 -0.02 -0.04 7.74 7.71 3iciA1 PHE 96 H 0.03 0.25 0.04 -0.55 8.34 8.11 3iciA1 PHE 96 HA 0.01 0.15 0.82 -0.75 4.62 4.84 3iciA1 PHE 96 HB2 0.00 0.06 0.10 -0.04 3.15 3.27 3iciA1 PHE 96 HB3 -0.00 -0.04 0.20 -0.04 3.06 3.17 3iciA1 PHE 96 HD2 0.02 0.04 -0.17 -0.04 7.28 7.13 3iciA1 PHE 96 HE2 0.00 -0.05 -0.46 -0.04 7.38 6.83 3iciA1 PHE 96 HZ -0.03 -0.05 -0.16 -0.04 7.32 7.04 3iciA1 LYS 97 H 0.01 0.09 -0.18 -0.55 8.42 7.79 3iciA1 LYS 97 HA 0.04 0.09 0.38 -0.75 4.32 4.09 3iciA1 LYS 97 HB2 0.02 -0.03 0.09 -0.04 1.87 1.91 3iciA1 LYS 97 HB3 0.02 0.04 0.02 -0.04 1.79 1.83 3iciA1 LYS 97 HG2 0.02 0.04 0.07 -0.04 1.46 1.55 3iciA1 LYS 97 HG3 0.01 -0.10 0.08 -0.04 1.46 1.41 3iciA1 LYS 97 HD2 0.01 0.12 0.09 -0.04 1.69 1.87 3iciA1 LYS 97 HD3 0.01 -0.02 0.05 -0.04 1.68 1.69 3iciA1 LYS 97 HE2 0.01 -0.01 0.04 -0.04 2.99 3.00 3iciA1 LYS 97 HE3 0.01 -0.01 0.06 -0.04 2.99 3.01 3iciA1 LEU 98 H 0.03 0.02 -0.18 -0.55 8.37 7.68 3iciA1 LEU 98 HA -0.00 0.21 0.71 -0.75 4.35 4.51 3iciA1 LEU 98 HB2 0.05 0.04 0.05 -0.04 1.64 1.74 3iciA1 LEU 98 HB3 0.05 0.05 0.04 -0.04 1.64 1.74 3iciA1 LEU 98 HG 0.05 -0.09 -0.08 -0.04 1.64 1.48 3iciA1 LEU 98 HD13 0.06 0.01 -0.08 -0.04 0.93 0.89 3iciA1 LEU 98 HD23 -0.00 0.04 -0.13 -0.04 0.89 0.75 3iciA1 LYS 99 H -0.84 0.15 0.17 -0.55 8.42 7.35 3iciA1 LYS 99 HA -0.38 0.18 0.90 -0.75 4.32 4.27 3iciA1 LYS 99 HB2 -1.46 0.01 -0.05 -0.04 1.87 0.33 3iciA1 LYS 99 HB3 -0.47 -0.05 0.04 -0.04 1.79 1.27 3iciA1 LYS 99 HG2 -0.18 0.05 -0.12 -0.04 1.46 1.16 3iciA1 LYS 99 HG3 -0.25 0.05 -0.06 -0.04 1.46 1.15 3iciA1 LYS 99 HD2 -0.11 0.02 -0.02 -0.04 1.69 1.53 3iciA1 LYS 99 HD3 -0.14 -0.02 -0.02 -0.04 1.68 1.46 3iciA1 LYS 99 HE2 -0.05 0.00 -0.04 -0.04 2.99 2.87 3iciA1 LYS 99 HE3 -0.02 0.05 -0.02 -0.04 2.99 2.97 3iciA1 HIS 100 H -0.18 0.18 0.02 -0.55 8.41 7.88 3iciA1 HIS 100 HA -0.33 0.11 0.66 -0.75 4.63 4.32 3iciA1 HIS 100 HB2 -0.24 -0.00 0.03 -0.04 3.26 3.00 3iciA1 HIS 100 HB3 -0.12 0.01 0.10 -0.04 3.20 3.14 3iciA1 HIS 100 HD2 -0.01 0.00 -0.14 -0.04 6.97 6.78 3iciA1 HIS 100 HE1 0.11 0.15 -0.12 -0.04 7.75 7.85 3iciA1 TYR 101 H -1.33 0.34 -0.06 -0.55 8.29 6.69 3iciA1 TYR 101 HA -0.33 0.05 -0.03 -0.75 4.56 3.49 3iciA1 TYR 101 HB2 -1.32 0.03 -0.11 -0.04 3.06 1.61 3iciA1 TYR 101 HB3 -0.36 0.09 -0.31 -0.04 2.98 2.36 3iciA1 TYR 101 HD2 -1.73 0.04 -0.02 -0.04 7.15 5.39 3iciA1 TYR 101 HE2 -0.38 0.03 0.04 -0.04 6.85 6.49 3iciA1 GLY 102 H -0.17 0.18 -0.28 -0.55 8.43 7.61 3iciA1 GLY 102 HA2 0.09 -0.01 0.27 -0.51 4.01 3.85 3iciA1 GLY 102 HA3 0.17 0.07 0.31 -0.51 4.01 4.06 3iciA1 PRO 103 HA 0.19 0.03 0.04 -0.51 4.44 4.20 3iciA1 PRO 103 HB2 0.11 0.03 -0.12 -0.04 2.28 2.26 3iciA1 PRO 103 HB3 0.12 0.21 -0.33 -0.04 2.02 1.98 3iciA1 PRO 103 HG2 0.13 0.04 0.00 -0.04 2.03 2.16 3iciA1 PRO 103 HG3 0.11 0.09 -0.01 -0.04 2.03 2.17 3iciA1 PRO 103 HD2 0.17 0.10 0.11 -0.04 3.68 4.02 3iciA1 PRO 103 HD3 0.13 0.05 0.02 -0.04 3.65 3.81 3iciA1 GLY 104 H 0.16 0.66 0.15 -0.55 8.43 8.86 3iciA1 GLY 104 HA2 0.05 0.02 0.31 -0.51 4.01 3.89 3iciA1 GLY 104 HA3 0.01 0.12 0.46 -0.51 4.01 4.09 3iciA1 TRP 105 H 0.39 0.22 -0.03 -0.55 7.97 8.00 3iciA1 TRP 105 HA -0.04 0.16 0.87 -0.75 4.62 4.85 3iciA1 TRP 105 HB2 0.00 -0.01 0.13 -0.04 3.23 3.31 3iciA1 TRP 105 HB3 -0.09 0.03 0.12 -0.04 3.23 3.26 3iciA1 TRP 105 HD1 0.08 0.20 -0.51 -0.04 7.22 6.95 3iciA1 TRP 105 HE1 0.10 0.56 -0.13 -0.04 10.20 10.68 3iciA1 TRP 105 HE3 0.09 -0.01 0.06 -0.04 7.59 7.69 3iciA1 TRP 105 HZ2 -0.03 0.16 0.11 -0.04 7.44 7.65 3iciA1 TRP 105 HZ3 0.02 -0.06 -0.08 -0.04 7.13 6.96 3iciA1 TRP 105 HH2 -0.16 0.03 -0.07 -0.04 7.19 6.94 3iciA1 VAL 106 H -0.18 0.64 0.36 -0.55 8.24 8.50 3iciA1 VAL 106 HA -0.33 0.37 1.01 -0.75 4.13 4.42 3iciA1 VAL 106 HB -1.04 -0.17 0.01 -0.04 2.12 0.89 3iciA1 VAL 106 HG13 -0.92 0.02 -0.15 -0.04 0.97 -0.12 3iciA1 VAL 106 HG23 -0.33 0.01 -0.27 -0.04 0.95 0.33 3iciA1 SER 107 H -0.54 0.65 0.39 -0.55 8.46 8.42 3iciA1 SER 107 HA -0.10 0.18 0.94 -0.75 4.49 4.76 3iciA1 SER 107 HB2 -0.28 -0.05 -0.38 -0.04 3.95 3.20 3iciA1 SER 107 HB3 -1.26 0.01 -0.14 -0.04 3.93 2.50 3iciA1 MET 108 H 0.29 0.55 0.21 -0.55 8.47 8.97 3iciA1 MET 108 HA 0.37 0.12 0.75 -0.75 4.52 5.01 3iciA1 MET 108 HB2 0.20 -0.18 0.22 -0.04 2.15 2.34 3iciA1 MET 108 HB3 0.16 0.15 0.05 -0.04 2.03 2.35 3iciA1 MET 108 HG2 0.19 0.02 0.05 -0.04 2.63 2.85 3iciA1 MET 108 HG3 0.02 -0.05 0.02 -0.04 2.56 2.51 3iciA1 MET 108 HE3 0.26 0.01 -0.20 -0.04 2.10 2.13 3iciA1 ALA 109 H 0.36 0.41 0.13 -0.55 8.40 8.75 3iciA1 ALA 109 HA 0.47 0.07 0.56 -0.75 4.34 4.69 3iciA1 ALA 109 HB3 0.21 -0.00 -0.08 -0.04 1.41 1.50 3iciA1 ASN 110 H 0.32 0.25 0.16 -0.55 8.53 8.72 3iciA1 ASN 110 HA 0.09 0.21 0.26 -0.75 4.76 4.56 3iciA1 ASN 110 HB2 0.00 -0.05 0.06 -0.04 2.88 2.85 3iciA1 ASN 110 HB3 0.04 0.08 -0.16 -0.04 2.79 2.70 3iciA1 ASN 110 HD21 -0.63 0.26 -0.03 -0.04 7.03 6.60 3iciA1 ASN 110 HD22 -0.10 -0.11 -0.06 -0.04 7.74 7.43 3iciA1 ALA 111 H 0.03 0.22 0.04 -0.55 8.40 8.14 3iciA1 ALA 111 HA 0.05 0.19 0.79 -0.75 4.34 4.61 3iciA1 ALA 111 HB3 0.03 0.02 0.08 -0.04 1.41 1.49 3iciA1 GLY 112 H -0.00 0.10 -0.21 -0.55 8.43 7.77 3iciA1 GLY 112 HA2 -0.01 0.04 0.26 -0.51 4.01 3.79 3iciA1 GLY 112 HA3 0.00 0.26 0.86 -0.51 4.01 4.62 3iciA1 LYS 113 H 0.00 0.15 0.11 -0.55 8.42 8.12 3iciA1 LYS 113 HA 0.03 0.01 0.34 -0.75 4.32 3.95 3iciA1 LYS 113 HB2 0.01 0.04 0.13 -0.04 1.87 2.01 3iciA1 LYS 113 HB3 0.01 0.03 0.12 -0.04 1.79 1.91 3iciA1 LYS 113 HG2 0.02 0.02 -0.14 -0.04 1.46 1.32 3iciA1 LYS 113 HG3 0.06 -0.08 0.06 -0.04 1.46 1.45 3iciA1 LYS 113 HD2 0.04 0.03 0.03 -0.04 1.69 1.75 3iciA1 LYS 113 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 3iciA1 LYS 113 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.96 3iciA1 LYS 113 HE3 0.06 0.02 0.00 -0.04 2.99 3.04 3iciA1 ASP 114 H 0.01 0.09 0.22 -0.55 8.40 8.17 3iciA1 ASP 114 HA -0.06 -0.17 0.41 -0.75 4.63 4.06 3iciA1 ASP 114 HB2 0.00 0.21 -0.17 -0.04 2.71 2.71 3iciA1 ASP 114 HB3 -0.01 0.02 0.11 -0.04 2.70 2.77 3iciA1 THR 115 H -0.05 0.10 -0.09 -0.55 8.28 7.69 3iciA1 THR 115 HA -0.02 0.00 0.86 -0.75 4.39 4.48 3iciA1 THR 115 HB 0.01 0.00 0.08 -0.04 4.32 4.37 3iciA1 THR 115 HG23 0.00 0.01 -0.35 -0.04 1.22 0.84 3iciA1 ASN 116 H -0.23 0.39 0.01 -0.55 8.53 8.15 3iciA1 ASN 116 HA -0.06 0.22 0.63 -0.75 4.76 4.80 3iciA1 ASN 116 HB2 -1.35 0.12 0.09 -0.04 2.88 1.70 3iciA1 ASN 116 HB3 -0.60 0.03 -0.01 -0.04 2.79 2.18 3iciA1 ASN 116 HD21 -0.22 -0.14 -0.09 -0.04 7.03 6.54 3iciA1 ASN 116 HD22 -0.52 0.29 -0.42 -0.04 7.74 7.06 3iciA1 GLY 117 H 0.12 0.16 0.05 -0.55 8.43 8.21 3iciA1 GLY 117 HA2 0.26 0.21 0.87 -0.51 4.01 4.84 3iciA1 GLY 117 HA3 0.12 0.05 0.32 -0.51 4.01 3.99 3iciA1 SER 118 H 0.14 0.09 0.11 -0.55 8.46 8.25 3iciA1 SER 118 HA 0.37 0.19 0.87 -0.75 4.49 5.17 3iciA1 SER 118 HB2 0.55 -0.03 0.16 -0.04 3.95 4.59 3iciA1 SER 118 HB3 0.36 0.29 0.07 -0.04 3.93 4.61 3iciA1 GLN 119 H 0.19 -0.04 0.11 -0.55 8.47 8.19 3iciA1 GLN 119 HA 0.17 0.13 0.59 -0.75 4.36 4.50 3iciA1 GLN 119 HB2 0.14 -0.02 0.09 -0.04 2.15 2.31 3iciA1 GLN 119 HB3 0.11 0.07 0.04 -0.04 2.02 2.20 3iciA1 GLN 119 HG2 0.05 -0.10 -0.31 -0.04 2.40 2.01 3iciA1 GLN 119 HG3 0.04 0.01 -0.05 -0.04 2.39 2.35 3iciA1 GLN 119 HE21 -0.04 0.31 -0.28 -0.04 6.97 6.92 3iciA1 GLN 119 HE22 -0.05 0.44 -0.07 -0.04 7.69 7.97 3iciA1 PHE 120 H -0.29 0.47 0.34 -0.55 8.34 8.30 3iciA1 PHE 120 HA 0.25 0.09 0.96 -0.75 4.62 5.16 3iciA1 PHE 120 HB2 0.11 0.02 0.03 -0.04 3.15 3.27 3iciA1 PHE 120 HB3 0.33 0.05 -0.17 -0.04 3.06 3.23 3iciA1 PHE 120 HD2 0.12 0.17 -0.23 -0.04 7.28 7.30 3iciA1 PHE 120 HE2 -0.18 -0.01 -0.16 -0.04 7.38 6.99 3iciA1 PHE 120 HZ -0.07 0.02 -0.15 -0.04 7.32 7.07 3iciA1 PHE 121 H 0.02 0.72 0.38 -0.55 8.34 8.90 3iciA1 PHE 121 HA 0.04 0.20 0.87 -0.75 4.62 4.97 3iciA1 PHE 121 HB2 -0.10 0.08 0.01 -0.04 3.15 3.10 3iciA1 PHE 121 HB3 -0.08 -0.01 -0.09 -0.04 3.06 2.83 3iciA1 PHE 121 HD2 -0.03 -0.03 -0.36 -0.04 7.28 6.82 3iciA1 PHE 121 HE2 -0.06 0.09 -0.29 -0.04 7.38 7.08 3iciA1 PHE 121 HZ -0.19 -0.00 -0.17 -0.04 7.32 6.92 3iciA1 ILE 122 H 0.27 0.72 0.34 -0.55 8.25 9.03 3iciA1 ILE 122 HA 0.04 0.24 0.95 -0.75 4.18 4.65 3iciA1 ILE 122 HB 0.20 -0.03 0.14 -0.04 1.89 2.16 3iciA1 ILE 122 HG12 0.18 -0.01 -0.18 -0.04 1.49 1.45 3iciA1 ILE 122 HG13 0.51 -0.05 -0.25 -0.04 1.21 1.37 3iciA1 ILE 122 HG23 0.13 0.04 -0.16 -0.04 0.93 0.90 3iciA1 ILE 122 HD13 0.53 -0.00 -0.12 -0.04 0.88 1.25 3iciA1 THR 123 H 0.12 0.68 0.28 -0.55 8.28 8.80 3iciA1 THR 123 HA 0.17 0.15 0.63 -0.75 4.39 4.59 3iciA1 THR 123 HB 0.18 0.23 0.20 -0.04 4.32 4.89 3iciA1 THR 123 HG23 0.27 0.01 0.03 -0.04 1.22 1.48 3iciA1 THR 124 H 0.15 0.67 0.25 -0.55 8.28 8.80 3iciA1 THR 124 HA 0.11 0.09 0.84 -0.75 4.39 4.67 3iciA1 THR 124 HB 0.08 -0.01 0.08 -0.04 4.32 4.42 3iciA1 THR 124 HG23 0.06 0.02 -0.23 -0.04 1.22 1.03 3iciA1 VAL 125 H 0.18 0.23 0.10 -0.55 8.24 8.20 3iciA1 VAL 125 HA 0.13 0.13 0.41 -0.75 4.13 4.04 3iciA1 VAL 125 HB 0.15 -0.02 0.14 -0.04 2.12 2.35 3iciA1 VAL 125 HG13 0.14 -0.01 -0.18 -0.04 0.97 0.88 3iciA1 VAL 125 HG23 0.27 0.05 -0.22 -0.04 0.95 1.01 3iciA1 LYS 126 H 0.11 0.16 0.07 -0.55 8.42 8.21 3iciA1 LYS 126 HA 0.04 0.08 0.46 -0.75 4.32 4.15 3iciA1 LYS 126 HB2 0.07 0.02 0.13 -0.04 1.87 2.05 3iciA1 LYS 126 HB3 0.08 -0.03 0.11 -0.04 1.79 1.91 3iciA1 LYS 126 HG2 -0.01 -0.18 -0.12 -0.04 1.46 1.12 3iciA1 LYS 126 HG3 -0.02 0.16 -0.22 -0.04 1.46 1.33 3iciA1 LYS 126 HD2 0.04 0.15 0.06 -0.04 1.69 1.90 3iciA1 LYS 126 HD3 0.05 -0.06 0.02 -0.04 1.68 1.64 3iciA1 LYS 126 HE2 0.01 -0.10 -0.02 -0.04 2.99 2.85 3iciA1 LYS 126 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 3iciA1 THR 127 H -0.10 0.28 0.05 -0.55 8.28 7.96 3iciA1 THR 127 HA -0.81 0.22 0.84 -0.75 4.39 3.88 3iciA1 THR 127 HB -1.46 -0.03 0.08 -0.04 4.32 2.87 3iciA1 THR 127 HG23 0.08 0.07 -0.18 -0.04 1.22 1.15 3iciA1 ALA 128 H -0.05 0.27 -0.13 -0.55 8.40 7.96 3iciA1 ALA 128 HA -0.13 0.02 0.25 -0.75 4.34 3.72 3iciA1 ALA 128 HB3 0.02 0.04 0.06 -0.04 1.41 1.50 3iciA1 TRP 129 H 0.01 0.08 -0.38 -0.55 7.97 7.13 3iciA1 TRP 129 HA -0.04 0.16 0.44 -0.75 4.62 4.42 3iciA1 TRP 129 HB2 -0.06 0.05 0.10 -0.04 3.23 3.27 3iciA1 TRP 129 HB3 -0.07 -0.01 0.05 -0.04 3.23 3.16 3iciA1 TRP 129 HD1 -0.08 0.02 -0.20 -0.04 7.22 6.92 3iciA1 TRP 129 HE1 -0.21 0.01 -0.10 -0.04 10.20 9.86 3iciA1 TRP 129 HE3 -0.07 -0.06 -0.01 -0.04 7.59 7.41 3iciA1 TRP 129 HZ2 -1.17 0.02 -0.04 -0.04 7.44 6.21 3iciA1 TRP 129 HZ3 -0.07 0.12 0.09 -0.04 7.13 7.23 3iciA1 TRP 129 HH2 -0.24 0.09 0.02 -0.04 7.19 7.02 3iciA1 LEU 130 H -0.66 0.37 -0.36 -0.55 8.37 7.18 3iciA1 LEU 130 HA -0.08 0.18 0.66 -0.75 4.35 4.35 3iciA1 LEU 130 HB2 -1.08 0.07 0.00 -0.04 1.64 0.59 3iciA1 LEU 130 HB3 -0.27 -0.07 0.06 -0.04 1.64 1.32 3iciA1 LEU 130 HG -1.38 -0.05 -0.10 -0.04 1.64 0.07 3iciA1 LEU 130 HD13 -0.45 -0.00 -0.07 -0.04 0.93 0.36 3iciA1 LEU 130 HD23 -0.11 0.02 -0.13 -0.04 0.89 0.64 3iciA1 ASP 131 H -0.10 0.35 -0.23 -0.55 8.40 7.86 3iciA1 ASP 131 HA 0.17 -0.03 0.52 -0.75 4.63 4.54 3iciA1 ASP 131 HB2 -0.03 0.19 0.16 -0.04 2.71 2.99 3iciA1 ASP 131 HB3 -0.04 0.03 0.03 -0.04 2.70 2.69 3iciA1 GLY 132 H 0.01 0.18 0.21 -0.55 8.43 8.28 3iciA1 GLY 132 HA2 -0.50 -0.01 0.35 -0.51 4.01 3.34 3iciA1 GLY 132 HA3 -0.29 0.14 0.52 -0.51 4.01 3.86 3iciA1 LYS 133 H -0.09 0.26 -0.29 -0.55 8.42 7.74 3iciA1 LYS 133 HA -0.39 0.13 0.83 -0.75 4.32 4.14 3iciA1 LYS 133 HB2 0.06 0.10 -0.05 -0.04 1.87 1.94 3iciA1 LYS 133 HB3 -0.10 -0.09 -0.03 -0.04 1.79 1.54 3iciA1 LYS 133 HG2 -0.06 -0.06 -0.08 -0.04 1.46 1.22 3iciA1 LYS 133 HG3 -0.19 0.05 -0.39 -0.04 1.46 0.89 3iciA1 LYS 133 HD2 -0.06 0.01 -0.14 -0.04 1.69 1.47 3iciA1 LYS 133 HD3 -0.02 0.07 -0.30 -0.04 1.68 1.39 3iciA1 LYS 133 HE2 0.09 -0.03 0.01 -0.04 2.99 3.01 3iciA1 LYS 133 HE3 0.02 -0.10 -0.04 -0.04 2.99 2.84 3iciA1 HIS 134 H 0.31 0.29 0.19 -0.55 8.41 8.66 3iciA1 HIS 134 HA 0.31 0.17 0.90 -0.75 4.63 5.26 3iciA1 HIS 134 HB2 0.46 -0.03 0.00 -0.04 3.26 3.65 3iciA1 HIS 134 HB3 0.45 0.07 -0.11 -0.04 3.20 3.57 3iciA1 HIS 134 HD2 0.05 0.02 -0.10 -0.04 6.97 6.89 3iciA1 HIS 134 HE1 0.09 -0.10 0.02 -0.04 7.75 7.71 3iciA1 VAL 135 H 0.26 0.19 0.12 -0.55 8.24 8.26 3iciA1 VAL 135 HA 0.15 0.14 0.50 -0.75 4.13 4.17 3iciA1 VAL 135 HB 0.06 -0.04 0.20 -0.04 2.12 2.31 3iciA1 VAL 135 HG13 0.02 0.02 -0.07 -0.04 0.97 0.90 3iciA1 VAL 135 HG23 -0.31 0.02 0.05 -0.04 0.95 0.67 3iciA1 VAL 136 H 0.06 0.25 0.27 -0.55 8.24 8.27 3iciA1 VAL 136 HA -0.06 0.13 0.80 -0.75 4.13 4.25 3iciA1 VAL 136 HB -0.09 0.01 -0.04 -0.04 2.12 1.95 3iciA1 VAL 136 HG13 0.18 0.04 -0.12 -0.04 0.97 1.03 3iciA1 VAL 136 HG23 -0.71 0.02 -0.32 -0.04 0.95 -0.10 3iciA1 PHE 137 H -0.39 0.57 0.40 -0.55 8.34 8.36 3iciA1 PHE 137 HA 0.19 0.17 0.93 -0.75 4.62 5.16 3iciA1 PHE 137 HB2 -0.03 -0.09 0.05 -0.04 3.15 3.04 3iciA1 PHE 137 HB3 0.01 0.03 -0.27 -0.04 3.06 2.79 3iciA1 PHE 137 HD2 -0.19 0.01 -0.14 -0.04 7.28 6.91 3iciA1 PHE 137 HE2 -1.00 -0.02 -0.31 -0.04 7.38 6.01 3iciA1 PHE 137 HZ -0.77 0.02 -0.20 -0.04 7.32 6.34 3iciA1 GLY 138 H -0.37 0.34 0.36 -0.55 8.43 8.21 3iciA1 GLY 138 HA2 -1.25 0.13 0.64 -0.51 4.01 3.02 3iciA1 GLY 138 HA3 -0.76 0.02 0.45 -0.51 4.01 3.21 3iciA1 LYS 139 H -0.58 0.56 0.38 -0.55 8.42 8.23 3iciA1 LYS 139 HA -0.58 0.00 0.93 -0.75 4.32 3.92 3iciA1 LYS 139 HB2 -1.63 0.00 -0.08 -0.04 1.87 0.12 3iciA1 LYS 139 HB3 -0.51 -0.07 0.03 -0.04 1.79 1.20 3iciA1 LYS 139 HG2 -0.38 0.11 -0.30 -0.04 1.46 0.84 3iciA1 LYS 139 HG3 -0.71 0.00 -0.00 -0.04 1.46 0.71 3iciA1 LYS 139 HD2 -1.24 0.00 -0.04 -0.04 1.69 0.37 3iciA1 LYS 139 HD3 -0.29 -0.07 -0.03 -0.04 1.68 1.25 3iciA1 LYS 139 HE2 -0.17 0.00 0.01 -0.04 2.99 2.79 3iciA1 LYS 139 HE3 -0.07 0.00 -0.06 -0.04 2.99 2.82 3iciA1 VAL 140 H -0.20 0.82 0.33 -0.55 8.24 8.64 3iciA1 VAL 140 HA -0.20 0.05 0.81 -0.75 4.13 4.03 3iciA1 VAL 140 HB -0.09 0.02 0.20 -0.04 2.12 2.21 3iciA1 VAL 140 HG13 -0.17 -0.01 -0.22 -0.04 0.97 0.53 3iciA1 VAL 140 HG23 -0.01 0.02 -0.00 -0.04 0.95 0.92 3iciA1 LEU 141 H -0.19 0.67 0.55 -0.55 8.37 8.85 3iciA1 LEU 141 HA -0.08 0.20 0.88 -0.75 4.35 4.60 3iciA1 LEU 141 HB2 -0.06 -0.01 -0.00 -0.04 1.64 1.54 3iciA1 LEU 141 HB3 0.00 0.00 0.04 -0.04 1.64 1.65 3iciA1 LEU 141 HG -0.11 -0.01 0.04 -0.04 1.64 1.52 3iciA1 LEU 141 HD13 0.09 -0.01 -0.07 -0.04 0.93 0.90 3iciA1 LEU 141 HD23 -0.00 0.03 -0.05 -0.04 0.89 0.82 3iciA1 GLU 142 H -0.16 0.37 0.35 -0.55 8.60 8.61 3iciA1 GLU 142 HA -0.07 0.15 0.71 -0.75 4.29 4.33 3iciA1 GLU 142 HB2 -0.09 -0.05 0.01 -0.04 2.09 1.92 3iciA1 GLU 142 HB3 -0.06 -0.01 0.11 -0.04 1.99 1.99 3iciA1 GLU 142 HG2 -0.05 0.12 -0.01 -0.04 2.34 2.36 3iciA1 GLU 142 HG3 -0.05 -0.09 -0.50 -0.04 2.34 1.66 3iciA1 GLY 143 H -0.06 0.18 0.21 -0.55 8.43 8.21 3iciA1 GLY 143 HA2 -0.05 0.04 0.44 -0.51 4.01 3.93 3iciA1 GLY 143 HA3 -0.09 0.35 0.90 -0.51 4.01 4.65 3iciA1 MET 144 H -0.05 0.17 -0.11 -0.55 8.47 7.93 3iciA1 MET 144 HA -0.04 0.09 0.38 -0.75 4.52 4.20 3iciA1 MET 144 HB2 -0.03 0.07 -0.01 -0.04 2.15 2.14 3iciA1 MET 144 HB3 -0.01 0.03 -0.00 -0.04 2.03 2.01 3iciA1 MET 144 HG2 0.01 0.10 -0.06 -0.04 2.63 2.63 3iciA1 MET 144 HG3 0.01 -0.01 -0.04 -0.04 2.56 2.48 3iciA1 MET 144 HE3 0.05 0.03 -0.01 -0.04 2.10 2.14 3iciA1 GLU 145 H -0.02 0.03 -0.26 -0.55 8.60 7.80 3iciA1 GLU 145 HA -0.01 0.11 0.36 -0.75 4.29 4.00 3iciA1 GLU 145 HB2 -0.01 0.08 0.06 -0.04 2.09 2.18 3iciA1 GLU 145 HB3 -0.01 -0.00 0.07 -0.04 1.99 2.01 3iciA1 GLU 145 HG2 -0.01 0.10 -0.20 -0.04 2.34 2.18 3iciA1 GLU 145 HG3 -0.01 0.08 -0.03 -0.04 2.34 2.34 3iciA1 VAL 146 H -0.03 0.18 -0.33 -0.55 8.24 7.51 3iciA1 VAL 146 HA -0.01 0.14 0.50 -0.75 4.13 4.00 3iciA1 VAL 146 HB -0.03 0.11 -0.02 -0.04 2.12 2.14 3iciA1 VAL 146 HG13 0.00 0.02 -0.34 -0.04 0.97 0.60 3iciA1 VAL 146 HG23 -0.01 0.00 -0.00 -0.04 0.95 0.90 3iciA1 VAL 147 H -0.04 0.41 -0.05 -0.55 8.24 8.01 3iciA1 VAL 147 HA -0.06 0.02 0.48 -0.75 4.13 3.81 3iciA1 VAL 147 HB -0.01 0.15 0.14 -0.04 2.12 2.36 3iciA1 VAL 147 HG13 0.02 -0.00 -0.13 -0.04 0.97 0.81 3iciA1 VAL 147 HG23 -0.01 0.01 -0.00 -0.04 0.95 0.91 3iciA1 ARG 148 H -0.01 0.40 -0.34 -0.55 8.46 7.96 3iciA1 ARG 148 HA 0.01 0.01 0.38 -0.75 4.34 3.99 3iciA1 ARG 148 HB2 0.00 0.11 0.10 -0.04 1.90 2.07 3iciA1 ARG 148 HB3 0.01 -0.01 0.03 -0.04 1.80 1.78 3iciA1 ARG 148 HG2 0.01 0.16 0.01 -0.04 1.67 1.81 3iciA1 ARG 148 HG3 0.01 -0.05 -0.05 -0.04 1.67 1.54 3iciA1 ARG 148 HD2 0.03 0.00 0.01 -0.04 3.22 3.22 3iciA1 ARG 148 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.15 3iciA1 LYS 149 H -0.01 0.32 -0.28 -0.55 8.42 7.89 3iciA1 LYS 149 HA -0.00 0.04 0.40 -0.75 4.32 4.00 3iciA1 LYS 149 HB2 -0.01 0.12 0.13 -0.04 1.87 2.06 3iciA1 LYS 149 HB3 -0.00 -0.04 -0.02 -0.04 1.79 1.68 3iciA1 LYS 149 HG2 -0.00 -0.05 0.03 -0.04 1.46 1.40 3iciA1 LYS 149 HG3 -0.01 0.30 0.16 -0.04 1.46 1.88 3iciA1 LYS 149 HD2 -0.00 -0.00 0.05 -0.04 1.69 1.69 3iciA1 LYS 149 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 3iciA1 LYS 149 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.87 3iciA1 LYS 149 HE3 -0.01 -0.10 -0.15 -0.04 2.99 2.70 3iciA1 VAL 150 H -0.04 0.43 -0.20 -0.55 8.24 7.87 3iciA1 VAL 150 HA -0.04 0.04 0.45 -0.75 4.13 3.84 3iciA1 VAL 150 HB -0.15 0.09 0.13 -0.04 2.12 2.15 3iciA1 VAL 150 HG13 -0.22 -0.01 -0.09 -0.04 0.97 0.60 3iciA1 VAL 150 HG23 -0.13 0.03 -0.05 -0.04 0.95 0.75 3iciA1 GLU 151 H -0.03 0.56 -0.11 -0.55 8.60 8.47 3iciA1 GLU 151 HA -0.00 -0.02 0.24 -0.75 4.29 3.76 3iciA1 GLU 151 HB2 0.01 0.04 0.05 -0.04 2.09 2.15 3iciA1 GLU 151 HB3 0.01 0.14 0.08 -0.04 1.99 2.18 3iciA1 GLU 151 HG2 0.04 -0.00 -0.10 -0.04 2.34 2.23 3iciA1 GLU 151 HG3 0.04 -0.01 -0.08 -0.04 2.34 2.25 3iciA1 SER 152 H 0.00 0.30 -0.60 -0.55 8.46 7.62 3iciA1 SER 152 HA 0.02 0.08 0.61 -0.75 4.49 4.44 3iciA1 SER 152 HB2 0.01 -0.08 0.11 -0.04 3.95 3.95 3iciA1 SER 152 HB3 0.02 -0.06 0.02 -0.04 3.93 3.86 3iciA1 THR 153 H 0.00 0.44 -0.33 -0.55 8.28 7.85 3iciA1 THR 153 HA 0.01 -0.06 0.47 -0.75 4.39 4.06 3iciA1 THR 153 HB 0.00 0.07 0.21 -0.04 4.32 4.56 3iciA1 THR 153 HG23 0.02 0.05 -0.06 -0.04 1.22 1.18 3iciA1 LYS 154 H 0.02 0.03 0.19 -0.55 8.42 8.10 3iciA1 LYS 154 HA 0.02 0.10 0.55 -0.75 4.32 4.23 3iciA1 LYS 154 HB2 0.02 -0.10 0.16 -0.04 1.87 1.91 3iciA1 LYS 154 HB3 0.02 0.04 0.02 -0.04 1.79 1.82 3iciA1 LYS 154 HG2 0.01 0.07 0.08 -0.04 1.46 1.58 3iciA1 LYS 154 HG3 0.01 -0.01 0.11 -0.04 1.46 1.54 3iciA1 LYS 154 HD2 0.01 0.02 0.03 -0.04 1.69 1.72 3iciA1 LYS 154 HD3 0.01 -0.00 0.03 -0.04 1.68 1.68 3iciA1 LYS 154 HE2 0.01 -0.02 0.02 -0.04 2.99 2.97 3iciA1 LYS 154 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 3iciA1 THR 155 H 0.02 0.20 0.23 -0.55 8.28 8.18 3iciA1 THR 155 HA 0.02 0.14 0.91 -0.75 4.39 4.70 3iciA1 THR 155 HB 0.03 -0.13 -0.33 -0.04 4.32 3.85 3iciA1 THR 155 HG23 0.02 0.10 -0.29 -0.04 1.22 1.01 3iciA1 ASP 156 H 0.02 0.60 0.15 -0.55 8.40 8.63 3iciA1 ASP 156 HA 0.02 0.18 0.73 -0.75 4.63 4.81 3iciA1 ASP 156 HB2 0.02 -0.12 0.22 -0.04 2.71 2.79 3iciA1 ASP 156 HB3 0.02 0.10 0.10 -0.04 2.70 2.88 3iciA1 SER 157 H 0.02 0.16 0.17 -0.55 8.46 8.27 3iciA1 SER 157 HA 0.02 0.15 0.33 -0.75 4.49 4.23 3iciA1 SER 157 HB2 0.01 0.04 0.14 -0.04 3.95 4.10 3iciA1 SER 157 HB3 0.01 0.01 0.15 -0.04 3.93 4.06 3iciA1 ARG 158 H 0.02 -0.00 -0.33 -0.55 8.46 7.59 3iciA1 ARG 158 HA 0.02 0.29 0.96 -0.75 4.34 4.86 3iciA1 ARG 158 HB2 0.03 -0.02 0.07 -0.04 1.90 1.94 3iciA1 ARG 158 HB3 0.03 0.06 0.18 -0.04 1.80 2.03 3iciA1 ARG 158 HG2 0.02 0.03 0.00 -0.04 1.67 1.68 3iciA1 ARG 158 HG3 0.02 0.07 -0.16 -0.04 1.67 1.56 3iciA1 ARG 158 HD2 0.01 0.04 -0.03 -0.04 3.22 3.20 3iciA1 ARG 158 HD3 0.02 -0.15 -0.08 -0.04 3.22 2.97 3iciA1 ASP 159 H 0.03 0.46 -0.31 -0.55 8.40 8.03 3iciA1 ASP 159 HA 0.03 0.12 0.25 -0.75 4.63 4.27 3iciA1 ASP 159 HB2 0.02 0.08 0.00 -0.04 2.71 2.77 3iciA1 ASP 159 HB3 0.03 0.18 0.14 -0.04 2.70 3.01 3iciA1 LYS 160 H 0.03 -0.12 -0.34 -0.55 8.42 7.44 3iciA1 LYS 160 HA 0.04 0.39 0.74 -0.75 4.32 4.75 3iciA1 LYS 160 HB2 0.05 0.08 0.05 -0.04 1.87 2.01 3iciA1 LYS 160 HB3 0.04 -0.23 0.08 -0.04 1.79 1.64 3iciA1 LYS 160 HG2 0.04 0.18 -0.20 -0.04 1.46 1.44 3iciA1 LYS 160 HG3 0.07 0.09 0.09 -0.04 1.46 1.67 3iciA1 LYS 160 HD2 0.04 0.00 0.04 -0.04 1.69 1.73 3iciA1 LYS 160 HD3 0.03 -0.13 -0.00 -0.04 1.68 1.54 3iciA1 LYS 160 HE2 0.03 -0.06 0.00 -0.04 2.99 2.92 3iciA1 LYS 160 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 3iciA1 PRO 161 HA 0.03 0.20 0.53 -0.51 4.44 4.69 3iciA1 PRO 161 HB2 0.05 -0.02 0.03 -0.04 2.28 2.30 3iciA1 PRO 161 HB3 0.04 0.04 0.12 -0.04 2.02 2.17 3iciA1 PRO 161 HG2 0.08 0.14 0.13 -0.04 2.03 2.34 3iciA1 PRO 161 HG3 0.04 0.04 0.01 -0.04 2.03 2.08 3iciA1 PRO 161 HD2 0.06 0.10 0.17 -0.04 3.68 3.98 3iciA1 PRO 161 HD3 0.04 0.16 0.09 -0.04 3.65 3.90 3iciA1 LEU 162 H 0.03 0.62 0.29 -0.55 8.37 8.76 3iciA1 LEU 162 HA 0.03 0.08 0.51 -0.75 4.35 4.22 3iciA1 LEU 162 HB2 0.02 -0.01 0.02 -0.04 1.64 1.63 3iciA1 LEU 162 HB3 0.02 -0.04 0.02 -0.04 1.64 1.60 3iciA1 LEU 162 HG 0.02 -0.00 -0.28 -0.04 1.64 1.34 3iciA1 LEU 162 HD13 0.02 -0.00 -0.14 -0.04 0.93 0.76 3iciA1 LEU 162 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.80 3iciA1 LYS 163 H 0.03 0.14 -0.02 -0.55 8.42 8.02 3iciA1 LYS 163 HA 0.03 0.15 0.80 -0.75 4.32 4.55 3iciA1 LYS 163 HB2 0.03 -0.00 0.05 -0.04 1.87 1.90 3iciA1 LYS 163 HB3 0.03 -0.05 -0.07 -0.04 1.79 1.65 3iciA1 LYS 163 HG2 0.02 0.00 0.06 -0.04 1.46 1.51 3iciA1 LYS 163 HG3 0.02 -0.00 -0.12 -0.04 1.46 1.32 3iciA1 LYS 163 HD2 0.02 0.00 -0.05 -0.04 1.69 1.63 3iciA1 LYS 163 HD3 0.02 -0.01 -0.09 -0.04 1.68 1.56 3iciA1 LYS 163 HE2 0.02 -0.02 0.01 -0.04 2.99 2.95 3iciA1 LYS 163 HE3 0.02 0.02 -0.02 -0.04 2.99 2.96 3iciA1 ASP 164 H 0.04 0.10 0.06 -0.55 8.40 8.05 3iciA1 ASP 164 HA 0.06 0.13 0.32 -0.75 4.63 4.39 3iciA1 ASP 164 HB2 0.04 -0.06 0.10 -0.04 2.71 2.75 3iciA1 ASP 164 HB3 0.05 0.04 -0.11 -0.04 2.70 2.65 3iciA1 VAL 165 H 0.10 0.23 0.22 -0.55 8.24 8.24 3iciA1 VAL 165 HA 0.08 0.38 1.06 -0.75 4.13 4.90 3iciA1 VAL 165 HB 0.18 -0.01 0.32 -0.04 2.12 2.56 3iciA1 VAL 165 HG13 0.07 -0.02 -0.07 -0.04 0.97 0.90 3iciA1 VAL 165 HG23 0.04 0.04 0.05 -0.04 0.95 1.04 3iciA1 ILE 166 H 0.10 0.56 0.32 -0.55 8.25 8.68 3iciA1 ILE 166 HA 0.10 0.26 0.84 -0.75 4.18 4.62 3iciA1 ILE 166 HB 0.06 -0.06 -0.05 -0.04 1.89 1.79 3iciA1 ILE 166 HG12 0.06 -0.02 -0.39 -0.04 1.49 1.10 3iciA1 ILE 166 HG13 0.04 0.02 -0.15 -0.04 1.21 1.08 3iciA1 ILE 166 HG23 0.04 0.05 -0.35 -0.04 0.93 0.63 3iciA1 ILE 166 HD13 0.06 0.05 -0.31 -0.04 0.88 0.64 3iciA1 ILE 167 H 0.03 0.73 0.16 -0.55 8.25 8.62 3iciA1 ILE 167 HA 0.04 0.10 0.81 -0.75 4.18 4.38 3iciA1 ILE 167 HB -0.13 0.12 0.18 -0.04 1.89 2.02 3iciA1 ILE 167 HG12 -0.17 -0.03 -0.09 -0.04 1.49 1.15 3iciA1 ILE 167 HG13 -0.05 0.04 -0.10 -0.04 1.21 1.06 3iciA1 ILE 167 HG23 -0.28 -0.04 -0.18 -0.04 0.93 0.38 3iciA1 ILE 167 HD13 -0.76 -0.01 -0.10 -0.04 0.88 -0.03 3iciA1 ALA 168 H 0.06 0.60 0.33 -0.55 8.40 8.85 3iciA1 ALA 168 HA 0.03 0.05 0.41 -0.75 4.34 4.08 3iciA1 ALA 168 HB3 0.05 -0.01 -0.03 -0.04 1.41 1.38 3iciA1 ASP 169 H 0.08 0.36 0.16 -0.55 8.40 8.45 3iciA1 ASP 169 HA 0.04 0.16 0.56 -0.75 4.63 4.64 3iciA1 ASP 169 HB2 0.09 0.06 -0.21 -0.04 2.71 2.61 3iciA1 ASP 169 HB3 0.19 -0.11 -0.07 -0.04 2.70 2.67 3iciA1 CYS 170 H -0.01 0.39 0.25 -0.55 8.50 8.58 3iciA1 CYS 170 HA -0.29 0.18 0.65 -0.75 4.58 4.36 3iciA1 CYS 170 HB2 0.09 -0.01 0.20 -0.04 2.97 3.21 3iciA1 CYS 170 HB3 0.03 -0.01 0.09 -0.04 2.97 3.04 3iciA1 GLY 171 H -0.66 0.40 0.37 -0.55 8.43 8.00 3iciA1 GLY 171 HA2 -0.20 0.14 0.35 -0.51 4.01 3.80 3iciA1 GLY 171 HA3 -0.29 0.08 0.28 -0.51 4.01 3.57 3iciA1 LYS 172 H 0.01 0.19 0.19 -0.55 8.42 8.26 3iciA1 LYS 172 HA 0.05 0.24 1.24 -0.75 4.32 5.10 3iciA1 LYS 172 HB2 0.03 0.07 0.13 -0.04 1.87 2.06 3iciA1 LYS 172 HB3 -0.02 -0.02 0.04 -0.04 1.79 1.76 3iciA1 LYS 172 HG2 0.00 -0.01 0.08 -0.04 1.46 1.49 3iciA1 LYS 172 HG3 0.04 -0.01 -0.21 -0.04 1.46 1.23 3iciA1 LYS 172 HD2 0.01 -0.01 -0.08 -0.04 1.69 1.57 3iciA1 LYS 172 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 3iciA1 LYS 172 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 3iciA1 LYS 172 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.89 3iciA1 ILE 173 H 0.09 0.74 0.26 -0.55 8.25 8.79 3iciA1 ILE 173 HA 0.08 0.14 0.82 -0.75 4.18 4.47 3iciA1 ILE 173 HB 0.09 -0.10 0.00 -0.04 1.89 1.85 3iciA1 ILE 173 HG12 0.05 0.07 -0.12 -0.04 1.49 1.45 3iciA1 ILE 173 HG13 0.31 -0.07 -0.65 -0.04 1.21 0.75 3iciA1 ILE 173 HG23 0.04 0.05 -0.12 -0.04 0.93 0.85 3iciA1 ILE 173 HD13 0.06 -0.01 -0.19 -0.04 0.88 0.69 3iciA1 GLU 174 H 0.04 0.15 0.10 -0.55 8.60 8.34 3iciA1 GLU 174 HA 0.04 0.05 0.50 -0.75 4.29 4.12 3iciA1 GLU 174 HB2 0.03 -0.00 -0.01 -0.04 2.09 2.06 3iciA1 GLU 174 HB3 0.03 0.07 -0.01 -0.04 1.99 2.04 3iciA1 GLU 174 HG2 0.03 -0.06 0.04 -0.04 2.34 2.30 3iciA1 GLU 174 HG3 0.02 0.04 0.02 -0.04 2.34 2.37 3iciA1 VAL 175 H 0.04 0.30 0.11 -0.55 8.24 8.15 3iciA1 VAL 175 HA 0.09 0.12 0.74 -0.75 4.13 4.32 3iciA1 VAL 175 HB 0.06 0.12 -0.24 -0.04 2.12 2.02 3iciA1 VAL 175 HG13 0.19 0.01 -0.39 -0.04 0.97 0.75 3iciA1 VAL 175 HG23 0.11 -0.01 -0.31 -0.04 0.95 0.70 3iciA1 GLU 176 H 0.05 0.16 0.02 -0.55 8.60 8.29 3iciA1 GLU 176 HA 0.03 0.07 0.29 -0.75 4.29 3.93 3iciA1 GLU 176 HB2 0.03 -0.01 0.07 -0.04 2.09 2.14 3iciA1 GLU 176 HB3 0.02 0.03 0.00 -0.04 1.99 2.01 3iciA1 GLU 176 HG2 0.02 -0.04 -0.03 -0.04 2.34 2.25 3iciA1 GLU 176 HG3 0.01 0.02 -0.00 -0.04 2.34 2.33 3iciA1 LYS 177 H 0.09 0.06 -0.21 -0.55 8.42 7.80 3iciA1 LYS 177 HA 0.06 0.21 0.80 -0.75 4.32 4.64 3iciA1 LYS 177 HB2 0.06 -0.06 0.12 -0.04 1.87 1.95 3iciA1 LYS 177 HB3 0.06 0.09 0.03 -0.04 1.79 1.93 3iciA1 LYS 177 HG2 0.03 -0.09 -0.39 -0.04 1.46 0.98 3iciA1 LYS 177 HG3 0.02 -0.02 -0.05 -0.04 1.46 1.37 3iciA1 LYS 177 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 3iciA1 LYS 177 HD3 0.03 0.08 -0.00 -0.04 1.68 1.75 3iciA1 LYS 177 HE2 0.02 0.01 -0.04 -0.04 2.99 2.93 3iciA1 LYS 177 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.89 3iciA1 PRO 178 HA 0.06 0.22 0.61 -0.51 4.44 4.82 3iciA1 PRO 178 HB2 0.03 -0.04 -0.04 -0.04 2.28 2.20 3iciA1 PRO 178 HB3 -0.01 -0.03 -0.10 -0.04 2.02 1.84 3iciA1 PRO 178 HG2 0.03 -0.00 0.05 -0.04 2.03 2.07 3iciA1 PRO 178 HG3 0.03 0.05 0.09 -0.04 2.03 2.15 3iciA1 PRO 178 HD2 0.05 0.09 0.19 -0.04 3.68 3.97 3iciA1 PRO 178 HD3 0.05 0.28 -0.23 -0.04 3.65 3.71 3iciA1 PHE 179 H -0.30 0.31 0.30 -0.55 8.34 8.10 3iciA1 PHE 179 HA 0.02 0.18 0.91 -0.75 4.62 4.98 3iciA1 PHE 179 HB2 0.01 0.07 0.00 -0.04 3.15 3.20 3iciA1 PHE 179 HB3 0.01 0.12 -0.12 -0.04 3.06 3.03 3iciA1 PHE 179 HD2 0.01 0.20 -0.12 -0.04 7.28 7.33 3iciA1 PHE 179 HE2 -0.00 -0.02 -0.06 -0.04 7.38 7.25 3iciA1 PHE 179 HZ -0.02 -0.04 -0.04 -0.04 7.32 7.17 3iciA1 ALA 180 H 0.13 0.18 0.13 -0.55 8.40 8.30 3iciA1 ALA 180 HA -0.00 0.12 0.41 -0.75 4.34 4.12 3iciA1 ALA 180 HB3 0.03 0.05 -0.02 -0.04 1.41 1.42 3iciA1 ILE 181 H 0.01 0.42 0.12 -0.55 8.25 8.25 3iciA1 ILE 181 HA 0.11 0.21 0.87 -0.75 4.18 4.61 3iciA1 ILE 181 HB 0.07 -0.04 0.17 -0.04 1.89 2.05 3iciA1 ILE 181 HG12 0.09 0.04 -0.01 -0.04 1.49 1.58 3iciA1 ILE 181 HG13 0.07 0.07 -0.21 -0.04 1.21 1.10 3iciA1 ILE 181 HG23 0.13 0.00 -0.11 -0.04 0.93 0.92 3iciA1 ILE 181 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.73 3iciA1 ALA 182 H 0.07 0.10 0.14 -0.55 8.40 8.17 3iciA1 ALA 182 HA 0.01 0.19 0.62 -0.75 4.34 4.41 3iciA1 ALA 182 HB3 0.05 0.02 0.03 -0.04 1.41 1.46 3iciA1 LYS 183 H -0.10 0.30 0.06 -0.55 8.42 8.12 3iciA1 LYS 183 HA -0.38 0.05 0.52 -0.75 4.32 3.76 3iciA1 LYS 183 HB2 -0.33 0.10 0.14 -0.04 1.87 1.75 3iciA1 LYS 183 HB3 -1.10 -0.05 0.14 -0.04 1.79 0.75 3iciA1 LYS 183 HG2 -0.82 -0.09 0.02 -0.04 1.46 0.52 3iciA1 LYS 183 HG3 -0.28 -0.04 -0.09 -0.04 1.46 1.00 3iciA1 LYS 183 HD2 -0.16 0.07 -0.06 -0.04 1.69 1.51 3iciA1 LYS 183 HD3 -0.17 0.17 -0.13 -0.04 1.68 1.50 3iciA1 LYS 183 HE2 -0.20 -0.03 0.01 -0.04 2.99 2.74 3iciA1 LYS 183 HE3 -0.17 -0.10 0.02 -0.04 2.99 2.70 3iciA1 GLU 184 H 0.33 0.53 -0.17 -0.55 8.60 8.75 3iciA1 GLU 184 HA 0.07 0.24 0.40 -0.75 4.29 4.24 3iciA1 GLU 184 HB2 0.08 0.03 -0.04 -0.04 2.09 2.12 3iciA1 GLU 184 HB3 0.03 0.10 -0.47 -0.04 1.99 1.61 3iciA1 GLU 184 HG2 0.13 -0.04 -0.25 -0.04 2.34 2.14 3iciA1 GLU 184 HG3 0.13 0.01 -0.08 -0.04 2.34 2.36