============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 7 1.000 3.571 27.581 31.177 -99.200 -91.000 HIS 9 0.900 8.407 35.875 35.625 -99.200 -91.000 TYR 11 0.840 19.687 36.959 36.127 -99.200 -91.000 TRP 25 1.040 2.828 44.232 28.038 -99.200 -91.000 TRP6 25 1.020 2.544 42.346 26.649 -99.200 -91.000 TRP 49 1.040 2.362 23.439 36.446 -99.200 -91.000 TRP6 49 1.020 3.892 23.001 34.704 -99.200 -91.000 HIS 61 0.900 1.615 38.685 23.869 -99.200 -91.000 PHE 90 1.000 -1.707 30.563 23.570 -99.200 -91.000 TRP 92 1.040 6.303 36.599 20.716 -99.200 -91.000 TRP6 92 1.020 7.145 36.043 22.852 -99.200 -91.000 TYR 95 0.840 12.175 25.879 24.197 -99.200 -91.000 TYR 102 0.840 23.396 27.129 16.305 -99.200 -91.000 HIS 105 0.900 29.156 24.091 13.753 -99.200 -91.000 TRP 109 1.040 32.529 33.679 12.851 -99.200 -91.000 TRP6 109 1.020 31.533 35.059 14.481 -99.200 -91.000 TRP 125 1.040 18.086 15.199 27.138 -99.200 -91.000 TRP6 125 1.020 18.802 15.321 29.383 -99.200 -91.000 TRP 132 1.040 8.067 24.269 23.108 -99.200 -91.000 TRP6 132 1.020 5.992 25.102 23.857 -99.200 -91.000 HIS 141 0.900 7.572 34.506 17.439 -99.200 -91.000 PHE 143 1.000 12.896 34.845 21.128 -99.200 -91.000 TYR 149 0.840 27.465 39.750 30.743 -99.200 -91.000 PHE 156 1.000 33.067 43.016 38.288 -99.200 -91.000 PHE 174 1.000 33.136 28.299 27.155 -99.200 -91.000 HIS 178 0.900 23.499 43.060 31.032 -99.200 -91.000 TYR 198 0.840 13.869 36.048 15.864 -99.200 -91.000 TYR 214 0.840 37.869 44.510 31.186 -99.200 -91.000 PHE 229 1.000 39.746 20.432 28.230 -99.200 -91.000 PHE 240 1.000 28.891 23.358 30.808 -99.200 -91.000 TYR 241 0.840 36.517 24.894 29.359 -99.200 -91.000 TYR 262 0.840 24.902 46.469 29.309 -99.200 -91.000 TYR 265 0.840 35.518 40.424 27.530 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iusA1 THR 2 HA -0.85 -0.02 0.09 -0.75 4.39 2.85 3iusA1 THR 2 HB -1.66 -0.19 0.01 -0.04 4.32 2.44 3iusA1 THR 2 HG23 -0.26 0.01 -0.03 -0.04 1.22 0.90 3iusA1 GLY 3 H -1.66 0.18 0.11 -0.55 8.43 6.51 3iusA1 GLY 3 HA2 -0.32 0.11 0.38 -0.51 4.01 3.67 3iusA1 GLY 3 HA3 -0.48 0.02 0.40 -0.51 4.01 3.45 3iusA1 THR 4 H 0.10 0.15 0.23 -0.55 8.28 8.22 3iusA1 THR 4 HA 0.13 0.33 1.14 -0.75 4.39 5.23 3iusA1 THR 4 HB 0.10 0.10 0.35 -0.04 4.32 4.83 3iusA1 THR 4 HG23 0.07 -0.02 -0.23 -0.04 1.22 1.00 3iusA1 LEU 5 H 0.24 0.75 0.36 -0.55 8.37 9.17 3iusA1 LEU 5 HA 0.30 0.26 0.98 -0.75 4.35 5.14 3iusA1 LEU 5 HB2 0.18 0.02 -0.12 -0.04 1.64 1.68 3iusA1 LEU 5 HB3 0.12 0.02 0.09 -0.04 1.64 1.83 3iusA1 LEU 5 HG 0.08 -0.05 -0.56 -0.04 1.64 1.07 3iusA1 LEU 5 HD13 0.22 0.03 -0.38 -0.04 0.93 0.76 3iusA1 LEU 5 HD23 -0.10 -0.01 -0.20 -0.04 0.89 0.54 3iusA1 LEU 6 H 0.14 0.69 0.39 -0.55 8.37 9.05 3iusA1 LEU 6 HA -0.09 0.20 1.02 -0.75 4.35 4.73 3iusA1 LEU 6 HB2 -0.03 0.05 0.03 -0.04 1.64 1.65 3iusA1 LEU 6 HB3 0.00 0.01 0.21 -0.04 1.64 1.81 3iusA1 LEU 6 HG -0.88 -0.11 -0.25 -0.04 1.64 0.36 3iusA1 LEU 6 HD13 -0.38 0.02 -0.09 -0.04 0.93 0.44 3iusA1 LEU 6 HD23 -0.14 0.03 -0.14 -0.04 0.89 0.60 3iusA1 SER 7 H -0.15 0.92 0.34 -0.55 8.46 9.02 3iusA1 SER 7 HA 0.06 0.21 0.94 -0.75 4.49 4.94 3iusA1 SER 7 HB2 0.13 0.03 -0.16 -0.04 3.95 3.91 3iusA1 SER 7 HB3 0.13 0.06 0.09 -0.04 3.93 4.17 3iusA1 PHE 8 H 0.24 0.70 0.34 -0.55 8.34 9.06 3iusA1 PHE 8 HA 0.06 0.04 0.68 -0.75 4.62 4.65 3iusA1 PHE 8 HB2 0.08 -0.04 0.28 -0.04 3.15 3.43 3iusA1 PHE 8 HB3 0.13 -0.04 0.02 -0.04 3.06 3.13 3iusA1 PHE 8 HD2 -0.21 0.07 -0.00 -0.04 7.28 7.10 3iusA1 PHE 8 HE2 -0.43 0.05 -0.08 -0.04 7.38 6.87 3iusA1 PHE 8 HZ -0.16 0.06 -0.12 -0.04 7.32 7.06 3iusA1 GLY 9 H 0.26 0.17 0.14 -0.55 8.43 8.46 3iusA1 GLY 9 HA2 0.19 0.07 0.33 -0.51 4.01 4.10 3iusA1 GLY 9 HA3 0.19 -0.01 0.49 -0.51 4.01 4.17 3iusA1 HIS 10 H 0.20 0.48 0.12 -0.55 8.41 8.66 3iusA1 HIS 10 HA 0.02 -0.04 0.27 -0.75 4.63 4.13 3iusA1 HIS 10 HB2 -0.00 0.03 0.15 -0.04 3.26 3.40 3iusA1 HIS 10 HB3 0.02 0.04 0.09 -0.04 3.20 3.31 3iusA1 HIS 10 HD2 -0.01 -0.01 -0.12 -0.04 6.97 6.79 3iusA1 HIS 10 HE1 -0.06 0.07 -0.21 -0.04 7.75 7.50 3iusA1 GLY 11 H -0.06 0.19 0.23 -0.55 8.43 8.24 3iusA1 GLY 11 HA2 0.03 0.26 0.67 -0.51 4.01 4.46 3iusA1 GLY 11 HA3 0.03 -0.01 0.32 -0.51 4.01 3.84 3iusA1 TYR 12 H 0.13 0.18 0.12 -0.55 8.29 8.16 3iusA1 TYR 12 HA -0.06 0.14 0.26 -0.75 4.56 4.14 3iusA1 TYR 12 HB2 -0.04 0.06 0.12 -0.04 3.06 3.16 3iusA1 TYR 12 HB3 -0.05 -0.06 0.13 -0.04 2.98 2.96 3iusA1 TYR 12 HD2 -0.05 -0.02 -0.09 -0.04 7.15 6.95 3iusA1 TYR 12 HE2 -0.09 0.06 -0.13 -0.04 6.85 6.66 3iusA1 THR 13 H 0.04 0.09 -0.09 -0.55 8.28 7.77 3iusA1 THR 13 HA -0.18 0.08 0.40 -0.75 4.39 3.94 3iusA1 THR 13 HB -0.04 -0.01 0.08 -0.04 4.32 4.31 3iusA1 THR 13 HG23 -0.09 0.02 -0.18 -0.04 1.22 0.93 3iusA1 ALA 14 H -0.17 0.05 -0.16 -0.55 8.40 7.58 3iusA1 ALA 14 HA -0.19 0.07 0.28 -0.75 4.34 3.75 3iusA1 ALA 14 HB3 -0.30 0.02 -0.04 -0.04 1.41 1.04 3iusA1 ARG 15 H -0.35 0.52 -0.44 -0.55 8.46 7.63 3iusA1 ARG 15 HA -0.11 0.10 0.41 -0.75 4.34 3.98 3iusA1 ARG 15 HB2 -0.19 0.09 -0.02 -0.04 1.90 1.75 3iusA1 ARG 15 HB3 -0.08 0.00 -0.06 -0.04 1.80 1.62 3iusA1 ARG 15 HG2 0.11 0.02 -0.09 -0.04 1.67 1.67 3iusA1 ARG 15 HG3 -0.32 -0.01 -0.25 -0.04 1.67 1.05 3iusA1 ARG 15 HD2 -0.03 -0.09 -0.29 -0.04 3.22 2.78 3iusA1 ARG 15 HD3 0.03 0.04 -0.18 -0.04 3.22 3.07 3iusA1 VAL 16 H -0.25 0.34 -0.17 -0.55 8.24 7.61 3iusA1 VAL 16 HA -0.14 0.00 0.49 -0.75 4.13 3.72 3iusA1 VAL 16 HB -0.14 0.00 0.01 -0.04 2.12 1.94 3iusA1 VAL 16 HG13 -0.35 0.10 0.04 -0.04 0.97 0.71 3iusA1 VAL 16 HG23 -0.17 0.16 0.01 -0.04 0.95 0.90 3iusA1 LEU 17 H -0.18 0.33 -0.23 -0.55 8.37 7.75 3iusA1 LEU 17 HA -0.18 0.07 0.42 -0.75 4.35 3.91 3iusA1 LEU 17 HB2 -0.19 -0.05 0.03 -0.04 1.64 1.38 3iusA1 LEU 17 HB3 -0.17 0.12 0.09 -0.04 1.64 1.65 3iusA1 LEU 17 HG -0.29 0.02 -0.34 -0.04 1.64 0.99 3iusA1 LEU 17 HD13 -0.33 0.01 -0.03 -0.04 0.93 0.54 3iusA1 LEU 17 HD23 -0.25 -0.00 -0.15 -0.04 0.89 0.45 3iusA1 SER 18 H -0.08 0.57 -0.09 -0.55 8.46 8.32 3iusA1 SER 18 HA -0.09 -0.01 0.36 -0.75 4.49 3.99 3iusA1 SER 18 HB2 0.03 0.03 -0.10 -0.04 3.95 3.88 3iusA1 SER 18 HB3 0.22 -0.07 -0.02 -0.04 3.93 4.02 3iusA1 ARG 19 H -0.06 0.41 -0.22 -0.55 8.46 8.04 3iusA1 ARG 19 HA -0.03 0.00 0.41 -0.75 4.34 3.97 3iusA1 ARG 19 HB2 -0.06 0.00 0.11 -0.04 1.90 1.90 3iusA1 ARG 19 HB3 -0.04 0.00 0.07 -0.04 1.80 1.79 3iusA1 ARG 19 HG2 -0.02 0.00 0.07 -0.04 1.67 1.68 3iusA1 ARG 19 HG3 -0.03 0.29 0.19 -0.04 1.67 2.07 3iusA1 ARG 19 HD2 -0.07 -0.11 -0.04 -0.04 3.22 2.96 3iusA1 ARG 19 HD3 -0.04 0.00 -0.01 -0.04 3.22 3.14 3iusA1 ALA 20 H -0.11 0.31 -0.50 -0.55 8.40 7.56 3iusA1 ALA 20 HA -0.07 0.08 0.65 -0.75 4.34 4.25 3iusA1 ALA 20 HB3 -0.12 0.01 0.07 -0.04 1.41 1.33 3iusA1 LEU 21 H -0.17 0.37 0.02 -0.55 8.37 8.04 3iusA1 LEU 21 HA -0.22 0.10 0.51 -0.75 4.35 3.98 3iusA1 LEU 21 HB2 -0.30 0.00 0.04 -0.04 1.64 1.35 3iusA1 LEU 21 HB3 -0.73 -0.05 -0.07 -0.04 1.64 0.74 3iusA1 LEU 21 HG -0.44 0.13 -0.06 -0.04 1.64 1.22 3iusA1 LEU 21 HD13 -0.96 -0.02 -0.18 -0.04 0.93 -0.28 3iusA1 LEU 21 HD23 -0.85 0.01 -0.10 -0.04 0.89 -0.09 3iusA1 ALA 22 H -0.04 0.66 0.04 -0.55 8.40 8.51 3iusA1 ALA 22 HA 0.09 0.13 0.38 -0.75 4.34 4.18 3iusA1 ALA 22 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 3iusA1 PRO 23 HA 0.02 0.04 0.43 -0.51 4.44 4.42 3iusA1 PRO 23 HB2 0.00 0.06 -0.07 -0.04 2.28 2.23 3iusA1 PRO 23 HB3 0.00 -0.06 0.09 -0.04 2.02 2.01 3iusA1 PRO 23 HG2 -0.02 0.09 0.07 -0.04 2.03 2.13 3iusA1 PRO 23 HG3 -0.01 -0.04 0.05 -0.04 2.03 1.99 3iusA1 PRO 23 HD2 -0.02 0.19 -0.70 -0.04 3.68 3.11 3iusA1 PRO 23 HD3 -0.01 0.09 -0.07 -0.04 3.65 3.62 3iusA1 GLN 24 H 0.08 0.42 -0.53 -0.55 8.47 7.90 3iusA1 GLN 24 HA 0.06 0.07 0.64 -0.75 4.36 4.37 3iusA1 GLN 24 HB2 0.32 0.08 0.12 -0.04 2.15 2.63 3iusA1 GLN 24 HB3 0.16 -0.05 0.17 -0.04 2.02 2.25 3iusA1 GLN 24 HG2 0.03 -0.08 -0.02 -0.04 2.40 2.29 3iusA1 GLN 24 HG3 0.02 0.24 0.10 -0.04 2.39 2.71 3iusA1 GLN 24 HE21 -0.09 -0.10 -0.07 -0.04 6.97 6.67 3iusA1 GLN 24 HE22 -0.08 0.42 -0.02 -0.04 7.69 7.97 3iusA1 GLY 25 H 0.10 0.46 -0.28 -0.55 8.43 8.16 3iusA1 GLY 25 HA2 0.01 -0.02 0.27 -0.51 4.01 3.76 3iusA1 GLY 25 HA3 -0.02 0.12 0.73 -0.51 4.01 4.33 3iusA1 TRP 26 H 0.37 0.23 -0.08 -0.55 7.97 7.94 3iusA1 TRP 26 HA -0.06 0.08 0.56 -0.75 4.62 4.45 3iusA1 TRP 26 HB2 -0.08 0.01 -0.27 -0.04 3.23 2.85 3iusA1 TRP 26 HB3 -0.08 -0.03 -0.19 -0.04 3.23 2.88 3iusA1 TRP 26 HD1 -0.09 0.09 -0.08 -0.04 7.22 7.09 3iusA1 TRP 26 HE1 -0.13 0.06 -0.04 -0.04 10.20 10.05 3iusA1 TRP 26 HE3 -0.15 0.03 -0.25 -0.04 7.59 7.18 3iusA1 TRP 26 HZ2 -0.25 0.10 -0.11 -0.04 7.44 7.14 3iusA1 TRP 26 HZ3 -0.72 -0.08 -0.31 -0.04 7.13 5.98 3iusA1 TRP 26 HH2 -1.20 0.05 -0.20 -0.04 7.19 5.81 3iusA1 ARG 27 H 0.07 0.50 0.38 -0.55 8.46 8.86 3iusA1 ARG 27 HA 0.06 0.18 0.95 -0.75 4.34 4.77 3iusA1 ARG 27 HB2 0.01 0.05 0.11 -0.04 1.90 2.03 3iusA1 ARG 27 HB3 0.03 -0.03 0.23 -0.04 1.80 1.98 3iusA1 ARG 27 HG2 0.03 -0.03 -0.31 -0.04 1.67 1.32 3iusA1 ARG 27 HG3 0.01 0.02 0.03 -0.04 1.67 1.69 3iusA1 ARG 27 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 3iusA1 ARG 27 HD3 0.02 -0.01 -0.07 -0.04 3.22 3.12 3iusA1 ILE 28 H 0.03 0.32 0.18 -0.55 8.25 8.23 3iusA1 ILE 28 HA 0.05 0.27 1.11 -0.75 4.18 4.86 3iusA1 ILE 28 HB -0.05 0.10 -0.00 -0.04 1.89 1.90 3iusA1 ILE 28 HG12 -0.04 -0.07 -0.14 -0.04 1.49 1.21 3iusA1 ILE 28 HG13 0.07 0.02 -0.32 -0.04 1.21 0.94 3iusA1 ILE 28 HG23 -0.08 -0.03 -0.22 -0.04 0.93 0.56 3iusA1 ILE 28 HD13 0.06 0.02 -0.27 -0.04 0.88 0.65 3iusA1 ILE 29 H -0.04 0.76 0.37 -0.55 8.25 8.79 3iusA1 ILE 29 HA -0.10 0.17 0.98 -0.75 4.18 4.47 3iusA1 ILE 29 HB -0.09 -0.07 0.19 -0.04 1.89 1.88 3iusA1 ILE 29 HG12 -0.03 0.02 -0.09 -0.04 1.49 1.35 3iusA1 ILE 29 HG13 -0.02 -0.05 -0.40 -0.04 1.21 0.71 3iusA1 ILE 29 HG23 -0.10 0.00 -0.13 -0.04 0.93 0.66 3iusA1 ILE 29 HD13 -0.01 -0.00 -0.13 -0.04 0.88 0.69 3iusA1 GLY 30 H -0.18 0.57 0.05 -0.55 8.43 8.32 3iusA1 GLY 30 HA2 -0.15 0.25 1.10 -0.51 4.01 4.70 3iusA1 GLY 30 HA3 -0.41 -0.01 0.22 -0.51 4.01 3.31 3iusA1 THR 31 H -0.00 0.48 0.42 -0.55 8.28 8.62 3iusA1 THR 31 HA 0.06 0.39 1.13 -0.75 4.39 5.21 3iusA1 THR 31 HB 0.22 0.11 0.02 -0.04 4.32 4.62 3iusA1 THR 31 HG23 -0.27 0.06 -0.14 -0.04 1.22 0.82 3iusA1 SER 32 H 0.16 0.69 0.43 -0.55 8.46 9.19 3iusA1 SER 32 HA 0.16 -0.01 0.56 -0.75 4.49 4.46 3iusA1 SER 32 HB2 0.11 0.14 -0.01 -0.04 3.95 4.14 3iusA1 SER 32 HB3 0.09 0.10 0.02 -0.04 3.93 4.10 3iusA1 ARG 33 H 0.11 0.09 0.19 -0.55 8.46 8.30 3iusA1 ARG 33 HA 0.06 0.20 0.67 -0.75 4.34 4.52 3iusA1 ARG 33 HB2 -0.03 0.01 0.15 -0.04 1.90 1.99 3iusA1 ARG 33 HB3 0.03 0.08 0.24 -0.04 1.80 2.10 3iusA1 ARG 33 HG2 0.05 -0.07 0.06 -0.04 1.67 1.68 3iusA1 ARG 33 HG3 0.03 0.00 -0.26 -0.04 1.67 1.40 3iusA1 ARG 33 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 3iusA1 ARG 33 HD3 -0.02 0.01 0.02 -0.04 3.22 3.18 3iusA1 ASN 34 H 0.07 -0.00 -0.11 -0.55 8.53 7.94 3iusA1 ASN 34 HA 0.03 0.27 0.86 -0.75 4.76 5.17 3iusA1 ASN 34 HB2 0.04 0.03 0.03 -0.04 2.88 2.94 3iusA1 ASN 34 HB3 0.05 -0.02 0.14 -0.04 2.79 2.91 3iusA1 ASN 34 HD21 0.03 0.05 -0.05 -0.04 7.03 7.01 3iusA1 ASN 34 HD22 0.03 0.01 -0.03 -0.04 7.74 7.72 3iusA1 PRO 35 HA 0.04 0.10 0.30 -0.51 4.44 4.38 3iusA1 PRO 35 HB2 0.02 0.04 -0.02 -0.04 2.28 2.29 3iusA1 PRO 35 HB3 0.03 0.06 0.09 -0.04 2.02 2.15 3iusA1 PRO 35 HG2 0.02 0.00 0.06 -0.04 2.03 2.07 3iusA1 PRO 35 HG3 0.02 0.07 0.08 -0.04 2.03 2.16 3iusA1 PRO 35 HD2 0.02 0.05 0.28 -0.04 3.68 3.99 3iusA1 PRO 35 HD3 0.02 0.36 0.19 -0.04 3.65 4.18 3iusA1 ASP 36 H 0.03 0.05 -0.43 -0.55 8.40 7.50 3iusA1 ASP 36 HA 0.02 0.19 0.56 -0.75 4.63 4.65 3iusA1 ASP 36 HB2 0.02 0.04 0.12 -0.04 2.71 2.85 3iusA1 ASP 36 HB3 0.02 -0.02 0.03 -0.04 2.70 2.69 3iusA1 GLN 37 H 0.04 0.44 -0.50 -0.55 8.47 7.90 3iusA1 GLN 37 HA 0.04 0.16 0.69 -0.75 4.36 4.49 3iusA1 GLN 37 HB2 0.06 0.16 0.11 -0.04 2.15 2.44 3iusA1 GLN 37 HB3 0.06 -0.02 0.08 -0.04 2.02 2.10 3iusA1 GLN 37 HG2 0.04 -0.09 -0.21 -0.04 2.40 2.10 3iusA1 GLN 37 HG3 0.05 -0.07 -0.00 -0.04 2.39 2.33 3iusA1 GLN 37 HE21 0.04 0.02 -0.05 -0.04 6.97 6.93 3iusA1 GLN 37 HE22 0.03 -0.03 -0.13 -0.04 7.69 7.53 3iusA1 GLU 39 HA 0.02 0.00 0.34 -0.75 4.29 3.89 3iusA1 GLU 39 HB2 0.02 0.03 0.06 -0.04 2.09 2.16 3iusA1 GLU 39 HB3 0.02 -0.01 -0.09 -0.04 1.99 1.87 3iusA1 GLU 39 HG2 0.01 0.02 -0.04 -0.04 2.34 2.29 3iusA1 GLU 39 HG3 0.01 -0.02 0.01 -0.04 2.34 2.30 3iusA1 ALA 40 H 0.03 0.20 -0.67 -0.55 8.40 7.41 3iusA1 ALA 40 HA 0.03 0.03 0.36 -0.75 4.34 4.01 3iusA1 ALA 40 HB3 0.04 0.02 0.03 -0.04 1.41 1.46 3iusA1 ILE 41 H 0.05 0.55 0.17 -0.55 8.25 8.47 3iusA1 ILE 41 HA 0.13 0.04 0.42 -0.75 4.18 4.01 3iusA1 ILE 41 HB 0.03 0.01 -0.03 -0.04 1.89 1.86 3iusA1 ILE 41 HG12 0.20 0.07 -0.02 -0.04 1.49 1.70 3iusA1 ILE 41 HG13 0.09 0.09 0.04 -0.04 1.21 1.39 3iusA1 ILE 41 HG23 -0.11 0.05 -0.32 -0.04 0.93 0.51 3iusA1 ILE 41 HD13 0.08 -0.03 -0.25 -0.04 0.88 0.64 3iusA1 ARG 42 H 0.01 0.11 -0.20 -0.55 8.46 7.83 3iusA1 ARG 42 HA -0.02 0.45 0.52 -0.75 4.34 4.53 3iusA1 ARG 42 HB2 -0.00 -0.03 0.14 -0.04 1.90 1.97 3iusA1 ARG 42 HB3 0.01 0.09 0.17 -0.04 1.80 2.03 3iusA1 ARG 42 HG2 0.00 -0.00 -0.22 -0.04 1.67 1.41 3iusA1 ARG 42 HG3 -0.00 0.02 0.02 -0.04 1.67 1.67 3iusA1 ARG 42 HD2 0.00 -0.01 0.03 -0.04 3.22 3.20 3iusA1 ARG 42 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 3iusA1 ALA 43 H 0.01 0.54 -0.11 -0.55 8.40 8.30 3iusA1 ALA 43 HA 0.01 0.03 0.39 -0.75 4.34 4.01 3iusA1 ALA 43 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 3iusA1 SER 44 H 0.03 0.34 -0.55 -0.55 8.46 7.73 3iusA1 SER 44 HA 0.01 0.05 0.52 -0.75 4.49 4.31 3iusA1 SER 44 HB2 0.07 -0.08 0.16 -0.04 3.95 4.06 3iusA1 SER 44 HB3 0.06 0.06 0.09 -0.04 3.93 4.10 3iusA1 GLY 45 H 0.00 0.52 -0.49 -0.55 8.43 7.91 3iusA1 GLY 45 HA2 -0.01 0.03 0.24 -0.51 4.01 3.76 3iusA1 GLY 45 HA3 -0.00 0.08 0.48 -0.51 4.01 4.05 3iusA1 ALA 46 H -0.05 0.34 -0.06 -0.55 8.40 8.09 3iusA1 ALA 46 HA -0.09 0.28 0.92 -0.75 4.34 4.70 3iusA1 ALA 46 HB3 -0.35 -0.04 -0.27 -0.04 1.41 0.71 3iusA1 GLU 47 H -0.07 0.70 0.37 -0.55 8.60 9.06 3iusA1 GLU 47 HA -0.03 0.12 0.70 -0.75 4.29 4.32 3iusA1 GLU 47 HB2 -0.04 -0.09 0.22 -0.04 2.09 2.14 3iusA1 GLU 47 HB3 -0.02 0.01 0.02 -0.04 1.99 1.96 3iusA1 GLU 47 HG2 -0.02 -0.01 0.03 -0.04 2.34 2.31 3iusA1 GLU 47 HG3 -0.02 0.11 0.12 -0.04 2.34 2.50 3iusA1 PRO 48 HA -0.03 0.20 0.38 -0.51 4.44 4.48 3iusA1 PRO 48 HB2 0.01 -0.01 -0.09 -0.04 2.28 2.15 3iusA1 PRO 48 HB3 0.01 -0.02 -0.08 -0.04 2.02 1.88 3iusA1 PRO 48 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 3iusA1 PRO 48 HG3 -0.01 -0.02 0.03 -0.04 2.03 2.00 3iusA1 PRO 48 HD2 -0.01 0.06 0.18 -0.04 3.68 3.87 3iusA1 PRO 48 HD3 -0.02 0.23 0.35 -0.04 3.65 4.17 3iusA1 LEU 49 H 0.00 0.64 0.41 -0.55 8.37 8.87 3iusA1 LEU 49 HA 0.04 0.14 0.83 -0.75 4.35 4.60 3iusA1 LEU 49 HB2 -0.01 -0.04 -0.07 -0.04 1.64 1.47 3iusA1 LEU 49 HB3 0.05 0.03 -0.15 -0.04 1.64 1.53 3iusA1 LEU 49 HG -0.03 0.08 -0.30 -0.04 1.64 1.35 3iusA1 LEU 49 HD13 -0.07 -0.02 -0.11 -0.04 0.93 0.69 3iusA1 LEU 49 HD23 0.02 0.03 0.00 -0.04 0.89 0.90 3iusA1 LEU 50 H 0.09 0.15 0.09 -0.55 8.37 8.16 3iusA1 LEU 50 HA 0.12 0.22 0.82 -0.75 4.35 4.77 3iusA1 LEU 50 HB2 0.07 -0.02 0.05 -0.04 1.64 1.70 3iusA1 LEU 50 HB3 0.09 -0.06 0.15 -0.04 1.64 1.78 3iusA1 LEU 50 HG 0.06 0.17 -0.12 -0.04 1.64 1.71 3iusA1 LEU 50 HD13 0.06 0.05 -0.15 -0.04 0.93 0.85 3iusA1 LEU 50 HD23 0.04 -0.02 0.01 -0.04 0.89 0.87 3iusA1 TRP 51 H 0.23 0.69 0.19 -0.55 7.97 8.54 3iusA1 TRP 51 HA 0.06 -0.02 0.13 -0.75 4.62 4.04 3iusA1 TRP 51 HB2 0.08 0.11 -0.42 -0.04 3.23 2.95 3iusA1 TRP 51 HB3 0.12 -0.14 -0.12 -0.04 3.23 3.06 3iusA1 TRP 51 HD1 0.08 0.41 -0.12 -0.04 7.22 7.54 3iusA1 TRP 51 HE1 0.08 0.01 -0.09 -0.04 10.20 10.16 3iusA1 TRP 51 HE3 0.21 -0.08 -0.22 -0.04 7.59 7.46 3iusA1 TRP 51 HZ2 0.04 0.02 -0.06 -0.04 7.44 7.41 3iusA1 TRP 51 HZ3 0.11 -0.09 -0.15 -0.04 7.13 6.97 3iusA1 TRP 51 HH2 -0.01 0.01 -0.14 -0.04 7.19 7.01 3iusA1 PRO 52 HA -1.22 0.05 0.29 -0.51 4.44 3.04 3iusA1 PRO 52 HB2 -0.23 0.03 0.00 -0.04 2.28 2.04 3iusA1 PRO 52 HB3 -0.40 0.04 0.05 -0.04 2.02 1.67 3iusA1 PRO 52 HG2 -0.29 0.02 0.09 -0.04 2.03 1.82 3iusA1 PRO 52 HG3 -0.69 0.02 0.07 -0.04 2.03 1.40 3iusA1 PRO 52 HD2 -0.17 0.07 0.23 -0.04 3.68 3.77 3iusA1 PRO 52 HD3 -0.36 0.09 0.39 -0.04 3.65 3.73 3iusA1 GLY 53 H -0.11 0.27 0.04 -0.55 8.43 8.08 3iusA1 GLY 53 HA2 0.02 -0.01 0.29 -0.51 4.01 3.80 3iusA1 GLY 53 HA3 0.08 0.15 0.55 -0.51 4.01 4.29 3iusA1 GLU 54 H 0.14 0.15 0.13 -0.55 8.60 8.47 3iusA1 GLU 54 HA 0.13 0.06 0.67 -0.75 4.29 4.39 3iusA1 GLU 54 HB2 0.11 0.02 0.07 -0.04 2.09 2.25 3iusA1 GLU 54 HB3 0.09 0.08 0.02 -0.04 1.99 2.14 3iusA1 GLU 54 HG2 0.07 -0.04 0.05 -0.04 2.34 2.38 3iusA1 GLU 54 HG3 0.06 0.02 0.03 -0.04 2.34 2.41 3iusA1 GLU 55 H 0.15 0.08 0.13 -0.55 8.60 8.41 3iusA1 GLU 55 HA 0.27 0.10 0.48 -0.75 4.29 4.38 3iusA1 GLU 55 HB2 0.16 -0.01 0.11 -0.04 2.09 2.31 3iusA1 GLU 55 HB3 0.10 -0.06 0.11 -0.04 1.99 2.10 3iusA1 GLU 55 HG2 0.06 0.19 -0.26 -0.04 2.34 2.29 3iusA1 GLU 55 HG3 0.10 0.00 0.00 -0.04 2.34 2.41 3iusA1 PRO 56 HA -0.04 0.03 0.43 -0.51 4.44 4.35 3iusA1 PRO 56 HB2 -0.17 0.02 -0.11 -0.04 2.28 1.98 3iusA1 PRO 56 HB3 -0.22 0.04 -0.04 -0.04 2.02 1.76 3iusA1 PRO 56 HG2 -0.68 -0.04 -0.03 -0.04 2.03 1.24 3iusA1 PRO 56 HG3 -0.37 0.07 -0.05 -0.04 2.03 1.63 3iusA1 PRO 56 HD2 -0.34 0.04 0.13 -0.04 3.68 3.47 3iusA1 PRO 56 HD3 -0.38 0.22 0.21 -0.04 3.65 3.67 3iusA1 SER 57 H -0.01 0.11 0.12 -0.55 8.46 8.13 3iusA1 SER 57 HA 0.03 0.09 0.55 -0.75 4.49 4.40 3iusA1 SER 57 HB2 0.02 0.05 0.09 -0.04 3.95 4.06 3iusA1 SER 57 HB3 0.01 0.06 0.09 -0.04 3.93 4.04 3iusA1 LEU 58 H 0.05 0.11 0.13 -0.55 8.37 8.12 3iusA1 LEU 58 HA 0.12 0.23 0.71 -0.75 4.35 4.65 3iusA1 LEU 58 HB2 0.09 -0.03 0.01 -0.04 1.64 1.67 3iusA1 LEU 58 HB3 0.18 0.06 0.06 -0.04 1.64 1.90 3iusA1 LEU 58 HG 0.13 0.05 -0.19 -0.04 1.64 1.58 3iusA1 LEU 58 HD13 0.20 -0.00 -0.15 -0.04 0.93 0.94 3iusA1 LEU 58 HD23 0.28 0.02 -0.13 -0.04 0.89 1.02 3iusA1 ASP 59 H 0.03 -0.03 -0.12 -0.55 8.40 7.74 3iusA1 ASP 59 HA 0.01 0.06 0.44 -0.75 4.63 4.38 3iusA1 ASP 59 HB2 0.01 -0.04 0.08 -0.04 2.71 2.73 3iusA1 ASP 59 HB3 0.01 0.01 0.04 -0.04 2.70 2.73 3iusA1 GLY 60 H -0.00 0.14 0.18 -0.55 8.43 8.20 3iusA1 GLY 60 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 3iusA1 GLY 60 HA3 0.02 0.06 0.39 -0.51 4.01 3.97 3iusA1 VAL 61 H 0.07 0.33 -0.54 -0.55 8.24 7.55 3iusA1 VAL 61 HA 0.15 0.07 0.55 -0.75 4.13 4.15 3iusA1 VAL 61 HB 0.29 0.07 0.05 -0.04 2.12 2.48 3iusA1 VAL 61 HG13 0.33 -0.03 -0.16 -0.04 0.97 1.07 3iusA1 VAL 61 HG23 0.10 -0.01 -0.22 -0.04 0.95 0.78 3iusA1 THR 62 H 0.27 0.48 0.47 -0.55 8.28 8.95 3iusA1 THR 62 HA 0.19 0.31 0.96 -0.75 4.39 5.09 3iusA1 THR 62 HB 0.16 -0.01 0.17 -0.04 4.32 4.59 3iusA1 THR 62 HG23 0.07 0.07 0.02 -0.04 1.22 1.34 3iusA1 HIS 63 H 0.46 0.47 0.37 -0.55 8.41 9.17 3iusA1 HIS 63 HA 0.42 0.37 1.11 -0.75 4.63 5.78 3iusA1 HIS 63 HB2 0.39 -0.10 -0.05 -0.04 3.26 3.46 3iusA1 HIS 63 HB3 0.46 0.03 -0.09 -0.04 3.20 3.55 3iusA1 HIS 63 HD2 0.02 0.03 -0.17 -0.04 6.97 6.80 3iusA1 HIS 63 HE1 0.12 0.09 -0.13 -0.04 7.75 7.79 3iusA1 LEU 64 H 0.20 0.59 0.39 -0.55 8.37 9.01 3iusA1 LEU 64 HA 0.13 0.24 1.07 -0.75 4.35 5.04 3iusA1 LEU 64 HB2 -0.32 0.06 0.12 -0.04 1.64 1.46 3iusA1 LEU 64 HB3 -0.13 -0.08 -0.05 -0.04 1.64 1.34 3iusA1 LEU 64 HG 0.23 -0.04 -0.01 -0.04 1.64 1.77 3iusA1 LEU 64 HD13 0.05 0.02 -0.07 -0.04 0.93 0.89 3iusA1 LEU 64 HD23 -0.44 -0.00 -0.10 -0.04 0.89 0.30 3iusA1 LEU 65 H 0.15 0.71 0.38 -0.55 8.37 9.06 3iusA1 LEU 65 HA 0.05 0.26 0.96 -0.75 4.35 4.87 3iusA1 LEU 65 HB2 0.28 0.07 -0.11 -0.04 1.64 1.84 3iusA1 LEU 65 HB3 0.13 -0.06 0.03 -0.04 1.64 1.70 3iusA1 LEU 65 HG 0.05 -0.06 -0.29 -0.04 1.64 1.30 3iusA1 LEU 65 HD13 0.11 0.05 -0.03 -0.04 0.93 1.01 3iusA1 LEU 65 HD23 0.00 -0.02 -0.14 -0.04 0.89 0.70 3iusA1 ILE 66 H -0.05 0.58 0.30 -0.55 8.25 8.53 3iusA1 ILE 66 HA 0.19 0.11 1.16 -0.75 4.18 4.88 3iusA1 ILE 66 HB -0.05 -0.02 0.30 -0.04 1.89 2.08 3iusA1 ILE 66 HG12 -0.25 0.05 -0.32 -0.04 1.49 0.94 3iusA1 ILE 66 HG13 -0.77 0.00 -0.10 -0.04 1.21 0.30 3iusA1 ILE 66 HG23 0.28 -0.01 -0.03 -0.04 0.93 1.13 3iusA1 ILE 66 HD13 0.14 0.02 -0.11 -0.04 0.88 0.89 3iusA1 SER 67 H 0.14 0.63 0.27 -0.55 8.46 8.96 3iusA1 SER 67 HA -0.03 0.17 0.93 -0.75 4.49 4.81 3iusA1 SER 67 HB2 0.08 0.35 0.21 -0.04 3.95 4.55 3iusA1 SER 67 HB3 0.03 -0.12 0.23 -0.04 3.93 4.03 3iusA1 THR 68 H 0.18 0.00 -0.03 -0.55 8.28 7.88 3iusA1 THR 68 HA 0.15 0.01 0.41 -0.75 4.39 4.21 3iusA1 THR 68 HB 0.22 0.08 0.00 -0.04 4.32 4.59 3iusA1 THR 68 HG23 0.32 0.00 -0.13 -0.04 1.22 1.37 3iusA1 ALA 69 H 0.12 0.04 0.23 -0.55 8.40 8.25 3iusA1 ALA 69 HA 0.15 0.14 0.49 -0.75 4.34 4.37 3iusA1 ALA 69 HB3 0.13 -0.01 0.13 -0.04 1.41 1.62 3iusA1 PRO 70 HA 0.10 0.14 0.67 -0.51 4.44 4.84 3iusA1 PRO 70 HB2 0.19 0.09 -0.01 -0.04 2.28 2.50 3iusA1 PRO 70 HB3 0.21 0.01 -0.07 -0.04 2.02 2.13 3iusA1 PRO 70 HG2 0.37 -0.07 -0.07 -0.04 2.03 2.22 3iusA1 PRO 70 HG3 0.29 0.05 -0.22 -0.04 2.03 2.11 3iusA1 PRO 70 HD2 0.21 -0.00 0.21 -0.04 3.68 4.06 3iusA1 PRO 70 HD3 0.28 0.22 0.15 -0.04 3.65 4.26 3iusA1 ASP 71 H -0.14 0.51 0.31 -0.55 8.40 8.53 3iusA1 ASP 71 HA -0.66 0.20 0.70 -0.75 4.63 4.12 3iusA1 ASP 71 HB2 -0.45 -0.14 0.20 -0.04 2.71 2.28 3iusA1 ASP 71 HB3 -0.21 0.12 0.04 -0.04 2.70 2.61 3iusA1 SER 72 H -1.04 0.16 0.13 -0.55 8.46 7.17 3iusA1 SER 72 HA -1.58 0.00 0.28 -0.75 4.49 2.44 3iusA1 SER 72 HB2 -0.17 0.00 0.09 -0.04 3.95 3.83 3iusA1 SER 72 HB3 -0.46 0.00 0.11 -0.04 3.93 3.55 3iusA1 GLY 73 H -0.36 -0.00 -0.55 -0.55 8.43 6.97 3iusA1 GLY 73 HA2 -0.13 0.19 0.63 -0.51 4.01 4.18 3iusA1 GLY 73 HA3 -0.15 -0.01 0.19 -0.51 4.01 3.53 3iusA1 GLY 74 H -0.24 0.56 -0.14 -0.55 8.43 8.07 3iusA1 GLY 74 HA2 -0.00 0.25 0.38 -0.51 4.01 4.12 3iusA1 GLY 74 HA3 -0.06 0.14 0.90 -0.51 4.01 4.47 3iusA1 ASP 75 H -0.10 0.20 0.16 -0.55 8.40 8.11 3iusA1 ASP 75 HA 0.09 0.25 0.61 -0.75 4.63 4.83 3iusA1 ASP 75 HB2 0.01 0.13 0.12 -0.04 2.71 2.93 3iusA1 ASP 75 HB3 -0.26 -0.05 0.17 -0.04 2.70 2.52 3iusA1 PRO 76 HA 0.01 0.08 0.35 -0.51 4.44 4.36 3iusA1 PRO 76 HB2 0.15 0.01 -0.04 -0.04 2.28 2.36 3iusA1 PRO 76 HB3 0.01 0.03 0.05 -0.04 2.02 2.07 3iusA1 PRO 76 HG2 0.09 0.23 0.06 -0.04 2.03 2.37 3iusA1 PRO 76 HG3 0.01 -0.03 0.07 -0.04 2.03 2.04 3iusA1 PRO 76 HD2 0.17 0.11 0.09 -0.04 3.68 4.01 3iusA1 PRO 76 HD3 0.08 0.31 0.42 -0.04 3.65 4.43 3iusA1 VAL 77 H 0.15 0.18 -0.17 -0.55 8.24 7.85 3iusA1 VAL 77 HA 0.20 0.13 0.42 -0.75 4.13 4.12 3iusA1 VAL 77 HB 0.21 -0.00 0.03 -0.04 2.12 2.31 3iusA1 VAL 77 HG13 -0.54 0.03 -0.20 -0.04 0.97 0.21 3iusA1 VAL 77 HG23 -0.10 0.01 -0.01 -0.04 0.95 0.81 3iusA1 LEU 78 H -0.18 0.12 -0.21 -0.55 8.37 7.55 3iusA1 LEU 78 HA -0.34 0.05 0.38 -0.75 4.35 3.69 3iusA1 LEU 78 HB2 -0.46 0.08 0.06 -0.04 1.64 1.28 3iusA1 LEU 78 HB3 -0.46 0.05 -0.02 -0.04 1.64 1.17 3iusA1 LEU 78 HG -1.79 -0.08 -0.04 -0.04 1.64 -0.31 3iusA1 LEU 78 HD13 -1.42 0.03 -0.15 -0.04 0.93 -0.65 3iusA1 LEU 78 HD23 -1.14 0.02 -0.07 -0.04 0.89 -0.34 3iusA1 ALA 79 H -0.08 0.33 -0.33 -0.55 8.40 7.78 3iusA1 ALA 79 HA -0.08 0.06 0.35 -0.75 4.34 3.92 3iusA1 ALA 79 HB3 -0.05 0.03 0.01 -0.04 1.41 1.36 3iusA1 ALA 80 H 0.07 0.29 -0.35 -0.55 8.40 7.87 3iusA1 ALA 80 HA 0.08 0.14 0.66 -0.75 4.34 4.47 3iusA1 ALA 80 HB3 0.36 -0.00 0.06 -0.04 1.41 1.78 3iusA1 LEU 81 H -0.01 0.31 -0.07 -0.55 8.37 8.06 3iusA1 LEU 81 HA 0.03 0.17 0.91 -0.75 4.35 4.71 3iusA1 LEU 81 HB2 -0.09 0.16 0.01 -0.04 1.64 1.67 3iusA1 LEU 81 HB3 -0.01 -0.08 0.09 -0.04 1.64 1.60 3iusA1 LEU 81 HG 0.15 -0.01 -0.43 -0.04 1.64 1.31 3iusA1 LEU 81 HD13 -0.25 -0.00 -0.06 -0.04 0.93 0.58 3iusA1 LEU 81 HD23 0.06 0.00 0.01 -0.04 0.89 0.92 3iusA1 GLY 82 H -0.08 0.52 0.03 -0.55 8.43 8.36 3iusA1 GLY 82 HA2 -0.19 -0.00 0.33 -0.51 4.01 3.64 3iusA1 GLY 82 HA3 -0.17 0.19 0.37 -0.51 4.01 3.90 3iusA1 ASP 83 H -0.04 0.15 -0.20 -0.55 8.40 7.76 3iusA1 ASP 83 HA -0.02 0.09 0.39 -0.75 4.63 4.34 3iusA1 ASP 83 HB2 -0.00 -0.01 0.02 -0.04 2.71 2.68 3iusA1 ASP 83 HB3 -0.00 0.03 -0.06 -0.04 2.70 2.63 3iusA1 GLN 84 H 0.02 0.15 -0.27 -0.55 8.47 7.82 3iusA1 GLN 84 HA 0.04 0.05 0.38 -0.75 4.36 4.08 3iusA1 GLN 84 HB2 0.06 0.12 0.12 -0.04 2.15 2.41 3iusA1 GLN 84 HB3 0.07 0.00 -0.03 -0.04 2.02 2.02 3iusA1 GLN 84 HG2 0.05 0.01 0.01 -0.04 2.40 2.43 3iusA1 GLN 84 HG3 0.03 -0.02 -0.01 -0.04 2.39 2.35 3iusA1 GLN 84 HE21 0.05 0.09 0.06 -0.04 6.97 7.14 3iusA1 GLN 84 HE22 0.05 -0.02 0.02 -0.04 7.69 7.70 3iusA1 ILE 85 H 0.05 0.50 -0.06 -0.55 8.25 8.18 3iusA1 ILE 85 HA 0.29 0.04 0.28 -0.75 4.18 4.04 3iusA1 ILE 85 HB 0.01 0.03 0.04 -0.04 1.89 1.94 3iusA1 ILE 85 HG12 0.17 0.01 -0.07 -0.04 1.49 1.56 3iusA1 ILE 85 HG13 0.08 0.05 -0.03 -0.04 1.21 1.27 3iusA1 ILE 85 HG23 0.17 0.01 -0.22 -0.04 0.93 0.85 3iusA1 ILE 85 HD13 0.05 -0.03 -0.19 -0.04 0.88 0.67 3iusA1 ALA 86 H 0.03 0.52 -0.21 -0.55 8.40 8.19 3iusA1 ALA 86 HA 0.07 0.07 0.38 -0.75 4.34 4.10 3iusA1 ALA 86 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 3iusA1 ALA 87 H 0.04 0.43 -0.16 -0.55 8.40 8.16 3iusA1 ALA 87 HA 0.02 0.00 0.41 -0.75 4.34 4.02 3iusA1 ALA 87 HB3 0.02 0.00 0.12 -0.04 1.41 1.51 3iusA1 ARG 88 H 0.08 0.43 -0.37 -0.55 8.46 8.05 3iusA1 ARG 88 HA -0.06 0.09 0.71 -0.75 4.34 4.33 3iusA1 ARG 88 HB2 0.06 0.09 0.03 -0.04 1.90 2.04 3iusA1 ARG 88 HB3 -0.31 -0.07 0.14 -0.04 1.80 1.52 3iusA1 ARG 88 HG2 -0.05 -0.04 -0.04 -0.04 1.67 1.49 3iusA1 ARG 88 HG3 0.01 0.03 -0.08 -0.04 1.67 1.59 3iusA1 ARG 88 HD2 0.10 0.01 -0.12 -0.04 3.22 3.16 3iusA1 ARG 88 HD3 -0.03 0.05 -0.06 -0.04 3.22 3.14 3iusA1 ALA 89 H 0.08 0.47 -0.45 -0.55 8.40 7.96 3iusA1 ALA 89 HA 0.36 -0.01 0.25 -0.75 4.34 4.19 3iusA1 ALA 89 HB3 0.10 0.01 -0.04 -0.04 1.41 1.44 3iusA1 ALA 90 H -0.00 0.08 -0.28 -0.55 8.40 7.66 3iusA1 ALA 90 HA 0.04 0.21 0.39 -0.75 4.34 4.22 3iusA1 ALA 90 HB3 -0.00 -0.02 0.07 -0.04 1.41 1.41 3iusA1 GLN 91 H -0.23 0.52 -0.26 -0.55 8.47 7.95 3iusA1 GLN 91 HA -0.10 0.00 0.63 -0.75 4.36 4.14 3iusA1 GLN 91 HB2 -0.19 -0.06 0.13 -0.04 2.15 1.99 3iusA1 GLN 91 HB3 -0.18 -0.12 0.06 -0.04 2.02 1.74 3iusA1 GLN 91 HG2 -0.80 0.50 0.15 -0.04 2.40 2.21 3iusA1 GLN 91 HG3 -0.75 0.00 -0.10 -0.04 2.39 1.49 3iusA1 GLN 91 HE21 -0.10 -0.10 0.00 -0.04 6.97 6.73 3iusA1 GLN 91 HE22 -0.15 0.01 0.04 -0.04 7.69 7.54 3iusA1 PHE 92 H -0.14 0.33 -0.16 -0.55 8.34 7.82 3iusA1 PHE 92 HA 0.04 0.17 0.76 -0.75 4.62 4.83 3iusA1 PHE 92 HB2 0.06 0.10 0.02 -0.04 3.15 3.28 3iusA1 PHE 92 HB3 0.07 -0.05 -0.03 -0.04 3.06 3.01 3iusA1 PHE 92 HD2 0.09 0.06 -0.24 -0.04 7.28 7.15 3iusA1 PHE 92 HE2 0.10 0.02 -0.19 -0.04 7.38 7.27 3iusA1 PHE 92 HZ 0.10 -0.11 -0.11 -0.04 7.32 7.16 3iusA1 ARG 93 H 0.05 0.62 0.42 -0.55 8.46 9.00 3iusA1 ARG 93 HA 0.11 0.00 0.88 -0.75 4.34 4.58 3iusA1 ARG 93 HB2 0.04 0.00 0.10 -0.04 1.90 2.00 3iusA1 ARG 93 HB3 -0.23 0.00 0.13 -0.04 1.80 1.65 3iusA1 ARG 93 HG2 0.17 0.01 -0.17 -0.04 1.67 1.64 3iusA1 ARG 93 HG3 0.13 -0.02 0.11 -0.04 1.67 1.85 3iusA1 ARG 93 HD2 0.11 -0.04 0.02 -0.04 3.22 3.27 3iusA1 ARG 93 HD3 0.24 -0.02 -0.04 -0.04 3.22 3.36 3iusA1 TRP 94 H 0.16 0.26 0.19 -0.55 7.97 8.04 3iusA1 TRP 94 HA 0.17 0.22 0.75 -0.75 4.62 5.00 3iusA1 TRP 94 HB2 0.05 0.18 -0.40 -0.04 3.23 3.02 3iusA1 TRP 94 HB3 0.02 -0.11 -0.08 -0.04 3.23 3.02 3iusA1 TRP 94 HD1 -0.32 0.07 -0.03 -0.04 7.22 6.90 3iusA1 TRP 94 HE1 -0.38 -0.07 -0.08 -0.04 10.20 9.63 3iusA1 TRP 94 HE3 0.19 -0.14 -0.26 -0.04 7.59 7.33 3iusA1 TRP 94 HZ2 0.05 -0.05 -0.10 -0.04 7.44 7.29 3iusA1 TRP 94 HZ3 0.01 -0.08 -0.24 -0.04 7.13 6.79 3iusA1 TRP 94 HH2 -0.12 -0.13 -0.09 -0.04 7.19 6.81 3iusA1 VAL 95 H -0.35 0.75 0.24 -0.55 8.24 8.34 3iusA1 VAL 95 HA -0.36 0.16 0.89 -0.75 4.13 4.07 3iusA1 VAL 95 HB -0.23 -0.01 -0.19 -0.04 2.12 1.65 3iusA1 VAL 95 HG13 -0.43 -0.04 -0.25 -0.04 0.97 0.21 3iusA1 VAL 95 HG23 -0.25 -0.01 -0.20 -0.04 0.95 0.45 3iusA1 GLY 96 H -0.65 0.71 0.31 -0.55 8.43 8.25 3iusA1 GLY 96 HA2 -0.38 0.33 1.14 -0.51 4.01 4.59 3iusA1 GLY 96 HA3 -0.49 -0.02 0.34 -0.51 4.01 3.32 3iusA1 TYR 97 H -0.09 0.76 0.35 -0.55 8.29 8.77 3iusA1 TYR 97 HA -0.35 0.10 1.05 -0.75 4.56 4.60 3iusA1 TYR 97 HB2 -1.00 -0.01 -0.00 -0.04 3.06 2.01 3iusA1 TYR 97 HB3 -0.32 -0.00 0.13 -0.04 2.98 2.76 3iusA1 TYR 97 HD2 -0.26 -0.09 -0.09 -0.04 7.15 6.68 3iusA1 TYR 97 HE2 0.13 -0.04 -0.09 -0.04 6.85 6.80 3iusA1 LEU 98 H -0.40 0.60 0.28 -0.55 8.37 8.30 3iusA1 LEU 98 HA -0.06 0.09 0.91 -0.75 4.35 4.53 3iusA1 LEU 98 HB2 -0.19 0.05 0.32 -0.04 1.64 1.78 3iusA1 LEU 98 HB3 -0.10 -0.00 0.12 -0.04 1.64 1.62 3iusA1 LEU 98 HG -0.08 0.04 -0.05 -0.04 1.64 1.51 3iusA1 LEU 98 HD13 -0.06 -0.03 -0.04 -0.04 0.93 0.75 3iusA1 LEU 98 HD23 -0.06 -0.00 -0.12 -0.04 0.89 0.67 3iusA1 SER 99 H -0.06 0.80 0.37 -0.55 8.46 9.02 3iusA1 SER 99 HA -0.12 0.18 0.78 -0.75 4.49 4.58 3iusA1 SER 99 HB2 0.17 0.04 -0.11 -0.04 3.95 4.01 3iusA1 SER 99 HB3 0.06 -0.03 -0.12 -0.04 3.93 3.80 3iusA1 THR 100 H 0.04 0.22 0.21 -0.55 8.28 8.20 3iusA1 THR 100 HA 0.03 0.30 0.90 -0.75 4.39 4.87 3iusA1 THR 100 HB 0.02 0.03 0.19 -0.04 4.32 4.52 3iusA1 THR 100 HG23 0.02 0.04 -0.20 -0.04 1.22 1.05 3iusA1 THR 101 H 0.05 0.43 0.09 -0.55 8.28 8.30 3iusA1 THR 101 HA 0.08 0.17 0.51 -0.75 4.39 4.40 3iusA1 THR 101 HB 0.23 0.01 0.05 -0.04 4.32 4.57 3iusA1 THR 101 HG23 0.15 0.03 -0.32 -0.04 1.22 1.04 3iusA1 ALA 102 H 0.03 0.09 -0.39 -0.55 8.40 7.58 3iusA1 ALA 102 HA 0.06 0.13 0.40 -0.75 4.34 4.17 3iusA1 ALA 102 HB3 0.02 0.01 0.01 -0.04 1.41 1.42 3iusA1 VAL 103 H -0.08 0.20 -0.48 -0.55 8.24 7.33 3iusA1 VAL 103 HA -0.04 0.08 0.31 -0.75 4.13 3.73 3iusA1 VAL 103 HB -0.16 0.05 -0.02 -0.04 2.12 1.95 3iusA1 VAL 103 HG13 -0.03 0.00 -0.04 -0.04 0.97 0.86 3iusA1 VAL 103 HG23 -0.59 0.03 -0.13 -0.04 0.95 0.22 3iusA1 TYR 104 H -0.03 0.26 -0.46 -0.55 8.29 7.50 3iusA1 TYR 104 HA 0.10 0.16 0.37 -0.75 4.56 4.43 3iusA1 TYR 104 HB2 0.02 0.06 -0.02 -0.04 3.06 3.09 3iusA1 TYR 104 HB3 -0.02 0.02 -0.11 -0.04 2.98 2.83 3iusA1 TYR 104 HD2 0.02 0.14 -0.08 -0.04 7.15 7.19 3iusA1 TYR 104 HE2 0.02 0.05 -0.10 -0.04 6.85 6.78 3iusA1 GLY 105 H 0.14 0.08 -0.29 -0.55 8.43 7.82 3iusA1 GLY 105 HA2 0.07 -0.16 0.27 -0.51 4.01 3.68 3iusA1 GLY 105 HA3 0.08 0.46 0.40 -0.51 4.01 4.44 3iusA1 ASP 106 H 0.00 0.26 0.19 -0.55 8.40 8.30 3iusA1 ASP 106 HA 0.07 -0.08 0.61 -0.75 4.63 4.48 3iusA1 ASP 106 HB2 0.00 0.07 0.22 -0.04 2.71 2.97 3iusA1 ASP 106 HB3 -0.04 0.08 0.21 -0.04 2.70 2.92 3iusA1 HIS 107 H 0.10 0.36 0.30 -0.55 8.41 8.64 3iusA1 HIS 107 HA -0.01 0.22 0.83 -0.75 4.63 4.92 3iusA1 HIS 107 HB2 -0.05 0.01 0.08 -0.04 3.26 3.26 3iusA1 HIS 107 HB3 -0.03 -0.07 0.12 -0.04 3.20 3.17 3iusA1 HIS 107 HD2 0.04 0.10 -0.81 -0.04 6.97 6.25 3iusA1 HIS 107 HE1 0.04 -0.02 -0.04 -0.04 7.75 7.68 3iusA1 ASP 108 H 0.00 -0.01 0.17 -0.55 8.40 8.02 3iusA1 ASP 108 HA -0.03 0.00 0.35 -0.75 4.63 4.20 3iusA1 ASP 108 HB2 -0.02 -0.02 -0.11 -0.04 2.71 2.53 3iusA1 ASP 108 HB3 -0.01 0.13 0.01 -0.04 2.70 2.80 3iusA1 GLY 109 H -0.04 0.49 -0.44 -0.55 8.43 7.89 3iusA1 GLY 109 HA2 -0.17 -0.08 -0.02 -0.51 4.01 3.24 3iusA1 GLY 109 HA3 -0.11 0.14 0.36 -0.51 4.01 3.89 3iusA1 ALA 110 H -0.02 0.53 -0.39 -0.55 8.40 7.97 3iusA1 ALA 110 HA -0.02 0.04 0.48 -0.75 4.34 4.09 3iusA1 ALA 110 HB3 0.08 0.01 0.11 -0.04 1.41 1.56 3iusA1 TRP 111 H 0.25 0.10 0.19 -0.55 7.97 7.96 3iusA1 TRP 111 HA -0.10 0.29 0.75 -0.75 4.62 4.81 3iusA1 TRP 111 HB2 -0.04 -0.03 0.14 -0.04 3.23 3.25 3iusA1 TRP 111 HB3 -0.07 -0.02 -0.02 -0.04 3.23 3.08 3iusA1 TRP 111 HD1 -0.02 -0.02 0.06 -0.04 7.22 7.20 3iusA1 TRP 111 HE1 -0.02 0.01 -0.00 -0.04 10.20 10.15 3iusA1 TRP 111 HE3 -0.05 0.00 -0.37 -0.04 7.59 7.12 3iusA1 TRP 111 HZ2 -0.01 0.02 0.01 -0.04 7.44 7.42 3iusA1 TRP 111 HZ3 -0.01 0.16 -0.32 -0.04 7.13 6.92 3iusA1 TRP 111 HH2 -0.00 0.10 -0.00 -0.04 7.19 7.25 3iusA1 VAL 112 H -0.03 0.63 0.50 -0.55 8.24 8.78 3iusA1 VAL 112 HA -0.16 0.16 0.91 -0.75 4.13 4.30 3iusA1 VAL 112 HB -0.69 0.07 0.10 -0.04 2.12 1.55 3iusA1 VAL 112 HG13 -0.83 0.04 -0.22 -0.04 0.97 -0.08 3iusA1 VAL 112 HG23 -0.67 0.02 -0.09 -0.04 0.95 0.17 3iusA1 ASP 113 H -0.12 0.19 0.21 -0.55 8.40 8.13 3iusA1 ASP 113 HA -0.05 0.19 0.77 -0.75 4.63 4.79 3iusA1 ASP 113 HB2 0.02 -0.12 0.25 -0.04 2.71 2.82 3iusA1 ASP 113 HB3 0.01 0.07 0.02 -0.04 2.70 2.76 3iusA1 GLU 114 H 0.04 0.12 0.17 -0.55 8.60 8.39 3iusA1 GLU 114 HA 0.21 0.14 0.30 -0.75 4.29 4.18 3iusA1 GLU 114 HB2 0.01 -0.02 0.11 -0.04 2.09 2.16 3iusA1 GLU 114 HB3 0.00 0.12 0.09 -0.04 1.99 2.16 3iusA1 GLU 114 HG2 -0.01 0.35 -0.19 -0.04 2.34 2.45 3iusA1 GLU 114 HG3 0.12 -0.01 -0.11 -0.04 2.34 2.30 3iusA1 THR 115 H 0.04 -0.11 -0.46 -0.55 8.28 7.20 3iusA1 THR 115 HA 0.04 0.26 0.77 -0.75 4.39 4.72 3iusA1 THR 115 HB 0.03 0.05 0.09 -0.04 4.32 4.45 3iusA1 THR 115 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.12 3iusA1 THR 116 H 0.09 0.26 -0.19 -0.55 8.28 7.88 3iusA1 THR 116 HA 0.08 0.08 0.50 -0.75 4.39 4.30 3iusA1 THR 116 HB 0.03 0.08 0.13 -0.04 4.32 4.52 3iusA1 THR 116 HG23 0.08 0.08 -0.03 -0.04 1.22 1.30 3iusA1 PRO 117 HA 0.08 0.03 0.39 -0.51 4.44 4.44 3iusA1 PRO 117 HB2 0.09 0.02 -0.05 -0.04 2.28 2.30 3iusA1 PRO 117 HB3 0.06 0.02 0.06 -0.04 2.02 2.12 3iusA1 PRO 117 HG2 0.07 -0.00 0.08 -0.04 2.03 2.13 3iusA1 PRO 117 HG3 0.06 0.05 0.10 -0.04 2.03 2.20 3iusA1 PRO 117 HD2 0.13 0.05 0.20 -0.04 3.68 4.03 3iusA1 PRO 117 HD3 0.08 0.17 0.27 -0.04 3.65 4.13 3iusA1 LEU 118 H 0.06 0.09 0.13 -0.55 8.37 8.10 3iusA1 LEU 118 HA 0.09 0.16 0.73 -0.75 4.35 4.58 3iusA1 LEU 118 HB2 0.01 -0.06 0.17 -0.04 1.64 1.72 3iusA1 LEU 118 HB3 -0.02 0.08 0.04 -0.04 1.64 1.70 3iusA1 LEU 118 HG 0.01 -0.02 0.02 -0.04 1.64 1.62 3iusA1 LEU 118 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.82 3iusA1 LEU 118 HD23 -0.13 0.01 -0.29 -0.04 0.89 0.45 3iusA1 THR 119 H 0.11 0.33 -0.00 -0.55 8.28 8.16 3iusA1 THR 119 HA 0.02 0.15 0.80 -0.75 4.39 4.61 3iusA1 THR 119 HB -0.00 -0.06 0.09 -0.04 4.32 4.31 3iusA1 THR 119 HG23 0.03 -0.00 -0.33 -0.04 1.22 0.87 3iusA1 PRO 120 HA 0.01 -0.01 0.37 -0.51 4.44 4.30 3iusA1 PRO 120 HB2 -0.05 -0.13 -0.18 -0.04 2.28 1.89 3iusA1 PRO 120 HB3 -0.02 0.08 -0.06 -0.04 2.02 1.98 3iusA1 PRO 120 HG2 -0.01 -0.01 -0.12 -0.04 2.03 1.85 3iusA1 PRO 120 HG3 -0.00 0.11 -0.23 -0.04 2.03 1.87 3iusA1 PRO 120 HD2 0.01 0.17 -0.12 -0.04 3.68 3.69 3iusA1 PRO 120 HD3 0.01 0.31 -0.11 -0.04 3.65 3.81 3iusA1 THR 121 H -0.02 0.04 0.20 -0.55 8.28 7.95 3iusA1 THR 121 HA -0.03 0.32 0.91 -0.75 4.39 4.84 3iusA1 THR 121 HB -0.03 0.01 0.17 -0.04 4.32 4.44 3iusA1 THR 121 HG23 -0.01 0.03 0.04 -0.04 1.22 1.24 3iusA1 ALA 122 H -0.09 0.04 0.00 -0.55 8.40 7.81 3iusA1 ALA 122 HA -0.13 0.31 0.85 -0.75 4.34 4.62 3iusA1 ALA 122 HB3 -0.16 -0.00 0.01 -0.04 1.41 1.22 3iusA1 ALA 123 H -0.30 0.21 0.13 -0.55 8.40 7.89 3iusA1 ALA 123 HA -0.47 0.15 0.27 -0.75 4.34 3.53 3iusA1 ALA 123 HB3 -0.70 0.03 0.08 -0.04 1.41 0.77 3iusA1 ARG 124 H -0.56 0.09 -0.11 -0.55 8.46 7.33 3iusA1 ARG 124 HA -0.53 0.13 0.34 -0.75 4.34 3.52 3iusA1 ARG 124 HB2 -0.19 -0.06 0.02 -0.04 1.90 1.63 3iusA1 ARG 124 HB3 -0.06 0.07 -0.04 -0.04 1.80 1.72 3iusA1 ARG 124 HG2 -0.35 -0.07 0.03 -0.04 1.67 1.23 3iusA1 ARG 124 HG3 -0.09 0.05 -0.00 -0.04 1.67 1.59 3iusA1 ARG 124 HD2 -0.00 0.01 0.00 -0.04 3.22 3.19 3iusA1 ARG 124 HD3 0.05 0.01 -0.01 -0.04 3.22 3.22 3iusA1 GLY 125 H -0.19 0.06 -0.31 -0.55 8.43 7.43 3iusA1 GLY 125 HA2 -0.02 -0.01 0.29 -0.51 4.01 3.77 3iusA1 GLY 125 HA3 -0.06 0.06 0.17 -0.51 4.01 3.67 3iusA1 ARG 126 H -0.19 0.39 -0.21 -0.55 8.46 7.90 3iusA1 ARG 126 HA 0.01 0.08 0.46 -0.75 4.34 4.14 3iusA1 ARG 126 HB2 -0.13 0.02 0.06 -0.04 1.90 1.81 3iusA1 ARG 126 HB3 0.07 0.01 -0.04 -0.04 1.80 1.79 3iusA1 ARG 126 HG2 -0.02 0.05 -0.07 -0.04 1.67 1.60 3iusA1 ARG 126 HG3 -0.08 0.05 -0.19 -0.04 1.67 1.41 3iusA1 ARG 126 HD2 0.02 0.01 -0.07 -0.04 3.22 3.14 3iusA1 ARG 126 HD3 -0.02 0.04 -0.14 -0.04 3.22 3.06 3iusA1 TRP 127 H -0.11 0.51 -0.17 -0.55 7.97 7.66 3iusA1 TRP 127 HA 0.02 0.07 0.38 -0.75 4.62 4.34 3iusA1 TRP 127 HB2 0.04 0.05 0.01 -0.04 3.23 3.29 3iusA1 TRP 127 HB3 0.04 0.02 -0.12 -0.04 3.23 3.13 3iusA1 TRP 127 HD1 0.01 0.05 -0.19 -0.04 7.22 7.05 3iusA1 TRP 127 HE1 0.00 0.01 -0.04 -0.04 10.20 10.13 3iusA1 TRP 127 HE3 0.03 0.18 -0.16 -0.04 7.59 7.60 3iusA1 TRP 127 HZ2 0.00 0.03 -0.03 -0.04 7.44 7.39 3iusA1 TRP 127 HZ3 0.02 0.05 -0.03 -0.04 7.13 7.13 3iusA1 TRP 127 HH2 0.00 0.02 -0.02 -0.04 7.19 7.15 3iusA1 ARG 128 H 0.17 0.35 -0.23 -0.55 8.46 8.20 3iusA1 ARG 128 HA 0.24 0.03 0.49 -0.75 4.34 4.34 3iusA1 ARG 128 HB2 0.08 0.11 0.14 -0.04 1.90 2.18 3iusA1 ARG 128 HB3 0.12 -0.10 -0.02 -0.04 1.80 1.76 3iusA1 ARG 128 HG2 0.15 0.15 0.04 -0.04 1.67 1.96 3iusA1 ARG 128 HG3 0.08 -0.18 -0.03 -0.04 1.67 1.51 3iusA1 ARG 128 HD2 0.14 -0.14 0.06 -0.04 3.22 3.24 3iusA1 ARG 128 HD3 0.25 0.08 0.06 -0.04 3.22 3.57 3iusA1 VAL 129 H 0.08 0.45 -0.20 -0.55 8.24 8.02 3iusA1 VAL 129 HA 0.04 -0.03 0.27 -0.75 4.13 3.66 3iusA1 VAL 129 HB 0.05 0.16 0.17 -0.04 2.12 2.45 3iusA1 VAL 129 HG13 0.02 -0.01 0.08 -0.04 0.97 1.02 3iusA1 VAL 129 HG23 0.00 0.03 0.04 -0.04 0.95 0.98 3iusA1 ALA 131 HA -0.04 -0.22 0.39 -0.75 4.34 3.71 3iusA1 ALA 131 HB3 0.12 0.00 0.05 -0.04 1.41 1.54 3iusA1 GLU 132 H 0.06 0.76 -0.54 -0.55 8.60 8.33 3iusA1 GLU 132 HA -0.05 -0.04 0.36 -0.75 4.29 3.81 3iusA1 GLU 132 HB2 0.04 0.16 0.14 -0.04 2.09 2.38 3iusA1 GLU 132 HB3 0.03 -0.04 -0.03 -0.04 1.99 1.91 3iusA1 GLU 132 HG2 0.24 -0.07 -0.03 -0.04 2.34 2.44 3iusA1 GLU 132 HG3 0.17 0.19 -0.04 -0.04 2.34 2.61 3iusA1 GLN 133 H 0.01 0.66 0.24 -0.55 8.47 8.83 3iusA1 GLN 133 HA -0.00 0.04 0.38 -0.75 4.36 4.02 3iusA1 GLN 133 HB2 -0.01 0.04 0.01 -0.04 2.15 2.15 3iusA1 GLN 133 HB3 -0.02 -0.03 -0.03 -0.04 2.02 1.90 3iusA1 GLN 133 HG2 -0.00 -0.04 0.03 -0.04 2.40 2.35 3iusA1 GLN 133 HG3 0.01 0.06 0.09 -0.04 2.39 2.51 3iusA1 GLN 133 HE21 0.01 -0.02 0.02 -0.04 6.97 6.95 3iusA1 GLN 133 HE22 0.01 -0.01 0.03 -0.04 7.69 7.67 3iusA1 GLN 134 H -0.07 0.17 -0.26 -0.55 8.47 7.77 3iusA1 GLN 134 HA -0.13 0.06 0.43 -0.75 4.36 3.97 3iusA1 GLN 134 HB2 -0.27 0.10 0.18 -0.04 2.15 2.12 3iusA1 GLN 134 HB3 -0.35 -0.05 0.02 -0.04 2.02 1.61 3iusA1 GLN 134 HG2 -0.13 0.01 0.02 -0.04 2.40 2.25 3iusA1 GLN 134 HG3 -0.09 0.00 -0.00 -0.04 2.39 2.25 3iusA1 GLN 134 HE21 -0.09 0.42 0.23 -0.04 6.97 7.48 3iusA1 GLN 134 HE22 -0.08 -0.03 0.02 -0.04 7.69 7.56 3iusA1 TRP 135 H -0.04 0.57 -0.08 -0.55 7.97 7.88 3iusA1 TRP 135 HA -0.13 0.01 0.45 -0.75 4.62 4.19 3iusA1 TRP 135 HB2 -0.27 0.14 0.14 -0.04 3.23 3.20 3iusA1 TRP 135 HB3 -0.16 -0.01 -0.05 -0.04 3.23 2.96 3iusA1 TRP 135 HD1 -0.83 0.18 -0.13 -0.04 7.22 6.39 3iusA1 TRP 135 HE1 -0.25 -0.08 -0.04 -0.04 10.20 9.80 3iusA1 TRP 135 HE3 -0.12 0.07 -0.04 -0.04 7.59 7.46 3iusA1 TRP 135 HZ2 -0.11 -0.13 -0.08 -0.04 7.44 7.07 3iusA1 TRP 135 HZ3 -0.13 0.06 -0.12 -0.04 7.13 6.90 3iusA1 TRP 135 HH2 -0.18 0.00 -0.15 -0.04 7.19 6.82 3iusA1 GLN 136 H 0.07 0.57 -0.12 -0.55 8.47 8.44 3iusA1 GLN 136 HA 0.03 0.00 0.31 -0.75 4.36 3.94 3iusA1 GLN 136 HB2 0.00 0.00 0.08 -0.04 2.15 2.20 3iusA1 GLN 136 HB3 -0.01 0.00 0.07 -0.04 2.02 2.04 3iusA1 GLN 136 HG2 0.02 0.00 0.02 -0.04 2.40 2.40 3iusA1 GLN 136 HG3 -0.00 0.00 -0.05 -0.04 2.39 2.29 3iusA1 GLN 136 HE21 -0.09 0.24 -0.12 -0.04 6.97 6.96 3iusA1 GLN 136 HE22 -0.05 -0.11 -0.09 -0.04 7.69 7.41 3iusA1 ALA 137 H -0.02 0.29 -0.68 -0.55 8.40 7.44 3iusA1 ALA 137 HA -0.02 0.08 0.60 -0.75 4.34 4.25 3iusA1 ALA 137 HB3 -0.05 0.01 0.08 -0.04 1.41 1.40 3iusA1 VAL 138 H -0.01 0.36 -0.20 -0.55 8.24 7.84 3iusA1 VAL 138 HA -0.03 0.03 0.42 -0.75 4.13 3.80 3iusA1 VAL 138 HB 0.07 0.02 0.14 -0.04 2.12 2.31 3iusA1 VAL 138 HG13 0.04 0.01 -0.12 -0.04 0.97 0.85 3iusA1 VAL 138 HG23 -0.12 0.00 0.08 -0.04 0.95 0.87 3iusA1 PRO 139 HA 0.01 0.01 0.35 -0.51 4.44 4.30 3iusA1 PRO 139 HB2 0.01 0.01 0.07 -0.04 2.28 2.33 3iusA1 PRO 139 HB3 0.01 -0.01 0.10 -0.04 2.02 2.07 3iusA1 PRO 139 HG2 -0.00 -0.04 0.11 -0.04 2.03 2.06 3iusA1 PRO 139 HG3 -0.01 0.07 0.15 -0.04 2.03 2.20 3iusA1 PRO 139 HD2 -0.00 0.01 0.21 -0.04 3.68 3.86 3iusA1 PRO 139 HD3 -0.02 0.27 0.37 -0.04 3.65 4.23 3iusA1 ASN 140 H 0.02 0.13 0.17 -0.55 8.53 8.30 3iusA1 ASN 140 HA 0.03 0.00 0.28 -0.75 4.76 4.32 3iusA1 ASN 140 HB2 0.04 0.19 -0.16 -0.04 2.88 2.90 3iusA1 ASN 140 HB3 0.04 -0.00 0.09 -0.04 2.79 2.88 3iusA1 ASN 140 HD21 0.01 -0.04 -0.01 -0.04 7.03 6.96 3iusA1 ASN 140 HD22 0.02 0.06 0.03 -0.04 7.74 7.81 3iusA1 LEU 141 H 0.05 0.33 -0.45 -0.55 8.37 7.75 3iusA1 LEU 141 HA 0.13 0.22 0.64 -0.75 4.35 4.58 3iusA1 LEU 141 HB2 0.10 0.06 -0.08 -0.04 1.64 1.68 3iusA1 LEU 141 HB3 0.07 -0.04 0.03 -0.04 1.64 1.66 3iusA1 LEU 141 HG 0.06 -0.03 -0.21 -0.04 1.64 1.41 3iusA1 LEU 141 HD13 0.18 0.03 -0.08 -0.04 0.93 1.02 3iusA1 LEU 141 HD23 0.30 -0.03 -0.09 -0.04 0.89 1.02 3iusA1 PRO 142 HA -0.01 0.06 0.44 -0.51 4.44 4.42 3iusA1 PRO 142 HB2 0.17 -0.18 0.04 -0.04 2.28 2.27 3iusA1 PRO 142 HB3 0.16 0.13 -0.01 -0.04 2.02 2.26 3iusA1 PRO 142 HG2 0.20 -0.13 -0.48 -0.04 2.03 1.58 3iusA1 PRO 142 HG3 0.14 0.20 -0.05 -0.04 2.03 2.28 3iusA1 PRO 142 HD2 0.12 -0.05 -0.05 -0.04 3.68 3.66 3iusA1 PRO 142 HD3 0.17 0.37 0.26 -0.04 3.65 4.41 3iusA1 LEU 143 H -0.11 0.56 -0.01 -0.55 8.37 8.26 3iusA1 LEU 143 HA -0.21 0.12 0.36 -0.75 4.35 3.88 3iusA1 LEU 143 HB2 -0.02 0.03 -0.11 -0.04 1.64 1.49 3iusA1 LEU 143 HB3 -0.09 0.02 0.03 -0.04 1.64 1.55 3iusA1 LEU 143 HG -0.14 0.01 -0.48 -0.04 1.64 0.99 3iusA1 LEU 143 HD13 -0.22 -0.01 -0.15 -0.04 0.93 0.51 3iusA1 LEU 143 HD23 0.04 0.02 -0.35 -0.04 0.89 0.56 3iusA1 HIS 144 H -0.22 0.46 0.36 -0.55 8.41 8.46 3iusA1 HIS 144 HA -0.19 0.31 0.84 -0.75 4.63 4.84 3iusA1 HIS 144 HB2 -0.23 -0.05 0.14 -0.04 3.26 3.07 3iusA1 HIS 144 HB3 -0.19 -0.03 -0.00 -0.04 3.20 2.94 3iusA1 HIS 144 HD2 0.33 0.02 -0.03 -0.04 6.97 7.25 3iusA1 HIS 144 HE1 0.07 0.11 -0.03 -0.04 7.75 7.85 3iusA1 VAL 145 H -0.23 0.66 0.31 -0.55 8.24 8.44 3iusA1 VAL 145 HA -0.02 0.21 1.06 -0.75 4.13 4.63 3iusA1 VAL 145 HB -0.09 0.02 0.15 -0.04 2.12 2.16 3iusA1 VAL 145 HG13 0.08 -0.03 -0.21 -0.04 0.97 0.77 3iusA1 VAL 145 HG23 0.01 0.01 -0.12 -0.04 0.95 0.81 3iusA1 PHE 146 H 0.16 0.69 0.30 -0.55 8.34 8.93 3iusA1 PHE 146 HA 0.16 0.29 0.98 -0.75 4.62 5.30 3iusA1 PHE 146 HB2 0.01 -0.04 0.12 -0.04 3.15 3.21 3iusA1 PHE 146 HB3 0.07 -0.03 -0.08 -0.04 3.06 2.97 3iusA1 PHE 146 HD2 0.06 0.00 -0.20 -0.04 7.28 7.10 3iusA1 PHE 146 HE2 -0.05 0.04 -0.16 -0.04 7.38 7.17 3iusA1 PHE 146 HZ 0.37 0.11 -0.13 -0.04 7.32 7.62 3iusA1 ARG 147 H 0.16 0.60 0.13 -0.55 8.46 8.79 3iusA1 ARG 147 HA 0.07 -0.01 0.32 -0.75 4.34 3.97 3iusA1 ARG 147 HB2 0.15 -0.08 0.02 -0.04 1.90 1.95 3iusA1 ARG 147 HB3 0.06 0.03 -0.41 -0.04 1.80 1.45 3iusA1 ARG 147 HG2 0.01 -0.01 -0.16 -0.04 1.67 1.48 3iusA1 ARG 147 HG3 0.05 0.02 -0.22 -0.04 1.67 1.48 3iusA1 ARG 147 HD2 0.05 -0.04 -0.16 -0.04 3.22 3.02 3iusA1 ARG 147 HD3 -0.28 -0.01 -0.10 -0.04 3.22 2.79 3iusA1 LEU 148 H 0.06 0.57 -0.02 -0.55 8.37 8.44 3iusA1 LEU 148 HA 0.09 0.11 0.49 -0.75 4.35 4.30 3iusA1 LEU 148 HB2 0.02 0.04 0.21 -0.04 1.64 1.88 3iusA1 LEU 148 HB3 0.04 0.03 0.07 -0.04 1.64 1.73 3iusA1 LEU 148 HG 0.04 0.18 0.07 -0.04 1.64 1.89 3iusA1 LEU 148 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 3iusA1 LEU 148 HD23 0.06 -0.03 -0.14 -0.04 0.89 0.74 3iusA1 ALA 149 H 0.08 0.49 0.19 -0.55 8.40 8.62 3iusA1 ALA 149 HA 0.04 0.01 0.63 -0.75 4.34 4.27 3iusA1 ALA 149 HB3 0.07 -0.01 -0.22 -0.04 1.41 1.21 3iusA1 GLY 150 H -0.02 0.45 0.19 -0.55 8.43 8.50 3iusA1 GLY 150 HA2 -0.07 0.02 0.56 -0.51 4.01 4.00 3iusA1 GLY 150 HA3 -0.10 0.07 0.43 -0.51 4.01 3.90 3iusA1 ILE 151 H -0.03 0.11 0.24 -0.55 8.25 8.02 3iusA1 ILE 151 HA 0.07 0.22 0.58 -0.75 4.18 4.30 3iusA1 ILE 151 HB -0.02 -0.03 0.14 -0.04 1.89 1.94 3iusA1 ILE 151 HG12 0.03 -0.00 -0.04 -0.04 1.49 1.44 3iusA1 ILE 151 HG13 0.01 0.12 0.11 -0.04 1.21 1.41 3iusA1 ILE 151 HG23 0.09 -0.02 -0.09 -0.04 0.93 0.87 3iusA1 ILE 151 HD13 0.03 -0.02 0.03 -0.04 0.88 0.88 3iusA1 TYR 152 H 0.06 0.48 0.43 -0.55 8.29 8.71 3iusA1 TYR 152 HA -0.13 0.28 0.63 -0.75 4.56 4.59 3iusA1 TYR 152 HB2 -0.08 0.14 0.27 -0.04 3.06 3.35 3iusA1 TYR 152 HB3 -0.07 0.03 -0.10 -0.04 2.98 2.80 3iusA1 TYR 152 HD2 -0.02 0.08 -0.11 -0.04 7.15 7.06 3iusA1 TYR 152 HE2 0.09 -0.05 -0.29 -0.04 6.85 6.56 3iusA1 GLY 153 H -0.03 0.57 0.15 -0.55 8.43 8.58 3iusA1 GLY 153 HA2 -0.73 0.01 0.37 -0.51 4.01 3.16 3iusA1 GLY 153 HA3 -0.33 0.07 0.50 -0.51 4.01 3.74 3iusA1 PRO 154 HA 0.06 0.04 0.44 -0.51 4.44 4.47 3iusA1 PRO 154 HB2 0.04 0.06 0.04 -0.04 2.28 2.38 3iusA1 PRO 154 HB3 0.04 0.11 0.09 -0.04 2.02 2.22 3iusA1 PRO 154 HG2 0.02 0.09 0.06 -0.04 2.03 2.17 3iusA1 PRO 154 HG3 0.06 0.10 0.07 -0.04 2.03 2.22 3iusA1 PRO 154 HD2 -0.04 0.11 0.17 -0.04 3.68 3.87 3iusA1 PRO 154 HD3 -0.08 0.05 0.22 -0.04 3.65 3.81 3iusA1 GLY 155 H 0.07 0.14 0.18 -0.55 8.43 8.28 3iusA1 GLY 155 HA2 0.05 0.03 0.38 -0.51 4.01 3.96 3iusA1 GLY 155 HA3 0.09 0.14 0.44 -0.51 4.01 4.17 3iusA1 ARG 156 H 0.03 0.42 -0.92 -0.55 8.46 7.44 3iusA1 ARG 156 HA -0.10 0.21 0.79 -0.75 4.34 4.49 3iusA1 ARG 156 HB2 -0.56 0.03 -0.16 -0.04 1.90 1.18 3iusA1 ARG 156 HB3 -0.27 -0.14 0.03 -0.04 1.80 1.38 3iusA1 ARG 156 HG2 -0.15 0.00 0.12 -0.04 1.67 1.60 3iusA1 ARG 156 HG3 -0.20 0.05 0.07 -0.04 1.67 1.54 3iusA1 ARG 156 HD2 -0.49 -0.08 -0.11 -0.04 3.22 2.50 3iusA1 ARG 156 HD3 -0.24 0.03 0.03 -0.04 3.22 3.00 3iusA1 GLY 157 H 0.02 0.16 -0.07 -0.55 8.43 7.99 3iusA1 GLY 157 HA2 0.05 0.19 0.91 -0.51 4.01 4.65 3iusA1 GLY 157 HA3 0.11 -0.01 0.30 -0.51 4.01 3.90 3iusA1 PRO 158 HA -0.12 0.18 0.45 -0.51 4.44 4.43 3iusA1 PRO 158 HB2 -0.30 0.08 0.01 -0.04 2.28 2.02 3iusA1 PRO 158 HB3 -0.20 0.03 0.01 -0.04 2.02 1.82 3iusA1 PRO 158 HG2 -1.20 0.09 -0.03 -0.04 2.03 0.85 3iusA1 PRO 158 HG3 -0.37 0.04 0.02 -0.04 2.03 1.69 3iusA1 PRO 158 HD2 -0.25 0.09 0.16 -0.04 3.68 3.64 3iusA1 PRO 158 HD3 -0.09 0.13 0.21 -0.04 3.65 3.86 3iusA1 PHE 159 H -0.05 0.08 -0.19 -0.55 8.34 7.63 3iusA1 PHE 159 HA -0.00 0.16 0.39 -0.75 4.62 4.42 3iusA1 PHE 159 HB2 0.01 -0.01 -0.01 -0.04 3.15 3.09 3iusA1 PHE 159 HB3 -0.00 0.11 0.04 -0.04 3.06 3.17 3iusA1 PHE 159 HD2 0.01 0.01 -0.05 -0.04 7.28 7.21 3iusA1 PHE 159 HE2 -0.00 0.05 0.03 -0.04 7.38 7.42 3iusA1 PHE 159 HZ -0.01 0.02 -0.04 -0.04 7.32 7.25 3iusA1 SER 160 H 0.08 0.07 -0.24 -0.55 8.46 7.82 3iusA1 SER 160 HA 0.06 0.15 0.58 -0.75 4.49 4.53 3iusA1 SER 160 HB2 0.02 0.05 0.05 -0.04 3.95 4.03 3iusA1 SER 160 HB3 0.05 -0.07 0.06 -0.04 3.93 3.93 3iusA1 LYS 161 H -0.01 0.07 -0.53 -0.55 8.42 7.40 3iusA1 LYS 161 HA -0.01 0.09 0.29 -0.75 4.32 3.94 3iusA1 LYS 161 HB2 -0.04 -0.06 0.05 -0.04 1.87 1.79 3iusA1 LYS 161 HB3 -0.06 0.24 0.11 -0.04 1.79 2.05 3iusA1 LYS 161 HG2 -0.03 -0.02 -0.04 -0.04 1.46 1.33 3iusA1 LYS 161 HG3 -0.02 0.04 0.08 -0.04 1.46 1.52 3iusA1 LYS 161 HD2 -0.04 -0.00 0.01 -0.04 1.69 1.62 3iusA1 LYS 161 HD3 -0.06 -0.05 0.01 -0.04 1.68 1.54 3iusA1 LYS 161 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 3iusA1 LYS 161 HE3 -0.02 0.02 0.02 -0.04 2.99 2.98 3iusA1 LEU 162 H 0.02 0.17 -0.67 -0.55 8.37 7.35 3iusA1 LEU 162 HA 0.00 0.08 0.52 -0.75 4.35 4.20 3iusA1 LEU 162 HB2 0.06 0.14 -0.01 -0.04 1.64 1.80 3iusA1 LEU 162 HB3 0.03 -0.06 0.05 -0.04 1.64 1.63 3iusA1 LEU 162 HG -0.03 0.14 -0.04 -0.04 1.64 1.67 3iusA1 LEU 162 HD13 0.10 -0.01 -0.11 -0.04 0.93 0.87 3iusA1 LEU 162 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.70 3iusA1 GLY 163 H 0.01 0.12 0.12 -0.55 8.43 8.14 3iusA1 GLY 163 HA2 0.01 0.00 0.36 -0.51 4.01 3.88 3iusA1 GLY 163 HA3 0.02 0.15 0.26 -0.51 4.01 3.92 3iusA1 LYS 164 H 0.01 0.23 -0.59 -0.55 8.42 7.51 3iusA1 LYS 164 HA 0.01 0.20 0.97 -0.75 4.32 4.74 3iusA1 LYS 164 HB2 0.01 -0.05 0.15 -0.04 1.87 1.93 3iusA1 LYS 164 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.73 3iusA1 LYS 164 HG2 0.01 0.12 -0.23 -0.04 1.46 1.32 3iusA1 LYS 164 HG3 0.00 0.03 -0.11 -0.04 1.46 1.35 3iusA1 LYS 164 HD2 0.01 -0.10 -0.02 -0.04 1.69 1.54 3iusA1 LYS 164 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 3iusA1 LYS 164 HE2 0.01 0.23 0.03 -0.04 2.99 3.22 3iusA1 LYS 164 HE3 0.00 -0.11 -0.03 -0.04 2.99 2.81 3iusA1 GLY 165 H 0.01 -0.02 -0.20 -0.55 8.43 7.66 3iusA1 GLY 165 HA2 0.00 -0.01 0.30 -0.51 4.01 3.79 3iusA1 GLY 165 HA3 0.00 0.06 0.30 -0.51 4.01 3.87 3iusA1 GLY 166 H 0.00 0.09 0.15 -0.55 8.43 8.12 3iusA1 GLY 166 HA2 0.00 -0.02 0.31 -0.51 4.01 3.79 3iusA1 GLY 166 HA3 0.00 0.09 0.37 -0.51 4.01 3.96 3iusA1 ILE 167 H 0.00 0.02 -0.34 -0.55 8.25 7.39 3iusA1 ILE 167 HA 0.00 0.19 0.91 -0.75 4.18 4.53 3iusA1 ILE 167 HB -0.00 -0.03 -0.10 -0.04 1.89 1.71 3iusA1 ILE 167 HG12 0.00 -0.00 -0.23 -0.04 1.49 1.22 3iusA1 ILE 167 HG13 0.00 -0.05 0.02 -0.04 1.21 1.14 3iusA1 ILE 167 HG23 -0.01 0.07 -0.07 -0.04 0.93 0.88 3iusA1 ILE 167 HD13 -0.00 0.03 -0.02 -0.04 0.88 0.84 3iusA1 ARG 168 H 0.01 0.26 0.13 -0.55 8.46 8.31 3iusA1 ARG 168 HA 0.00 0.29 0.77 -0.75 4.34 4.64 3iusA1 ARG 168 HB2 0.00 -0.02 -0.15 -0.04 1.90 1.69 3iusA1 ARG 168 HB3 0.00 0.05 -0.22 -0.04 1.80 1.58 3iusA1 ARG 168 HG2 0.01 -0.04 -0.02 -0.04 1.67 1.58 3iusA1 ARG 168 HG3 0.01 -0.04 -0.18 -0.04 1.67 1.42 3iusA1 ARG 168 HD2 0.00 -0.01 -0.26 -0.04 3.22 2.91 3iusA1 ARG 168 HD3 0.00 0.04 -0.12 -0.04 3.22 3.10 3iusA1 ARG 169 H 0.01 0.73 0.19 -0.55 8.46 8.83 3iusA1 ARG 169 HA 0.03 0.10 0.86 -0.75 4.34 4.58 3iusA1 ARG 169 HB2 0.01 0.04 0.01 -0.04 1.90 1.92 3iusA1 ARG 169 HB3 0.01 -0.08 -0.04 -0.04 1.80 1.65 3iusA1 ARG 169 HG2 0.01 -0.06 -0.05 -0.04 1.67 1.52 3iusA1 ARG 169 HG3 0.01 0.03 -0.26 -0.04 1.67 1.41 3iusA1 ARG 169 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.17 3iusA1 ARG 169 HD3 0.01 -0.04 -0.09 -0.04 3.22 3.06 3iusA1 ILE 170 H 0.06 0.20 0.09 -0.55 8.25 8.05 3iusA1 ILE 170 HA -0.02 0.23 0.67 -0.75 4.18 4.30 3iusA1 ILE 170 HB 0.04 -0.04 0.11 -0.04 1.89 1.95 3iusA1 ILE 170 HG12 0.06 0.04 -0.03 -0.04 1.49 1.52 3iusA1 ILE 170 HG13 0.03 0.03 -0.04 -0.04 1.21 1.19 3iusA1 ILE 170 HG23 -0.29 -0.00 -0.18 -0.04 0.93 0.42 3iusA1 ILE 170 HD13 -0.02 0.01 -0.20 -0.04 0.88 0.63 3iusA1 ILE 171 H -0.01 0.62 0.27 -0.55 8.25 8.59 3iusA1 ILE 171 HA 0.00 0.16 0.83 -0.75 4.18 4.42 3iusA1 ILE 171 HB 0.00 -0.10 0.10 -0.04 1.89 1.85 3iusA1 ILE 171 HG12 -0.00 0.11 -0.13 -0.04 1.49 1.43 3iusA1 ILE 171 HG13 -0.00 0.00 -0.12 -0.04 1.21 1.05 3iusA1 ILE 171 HG23 -0.01 0.00 -0.16 -0.04 0.93 0.72 3iusA1 ILE 171 HD13 -0.00 0.03 -0.27 -0.04 0.88 0.59 3iusA1 LYS 172 H -0.01 0.28 0.15 -0.55 8.42 8.29 3iusA1 LYS 172 HA -0.04 0.14 0.98 -0.75 4.32 4.64 3iusA1 LYS 172 HB2 -0.36 -0.02 0.05 -0.04 1.87 1.49 3iusA1 LYS 172 HB3 -0.01 -0.03 0.17 -0.04 1.79 1.88 3iusA1 LYS 172 HG2 -0.23 0.05 -0.01 -0.04 1.46 1.23 3iusA1 LYS 172 HG3 -0.18 0.15 -0.23 -0.04 1.46 1.16 3iusA1 LYS 172 HD2 -0.37 -0.09 0.11 -0.04 1.69 1.30 3iusA1 LYS 172 HD3 -1.69 -0.00 0.05 -0.04 1.68 -0.01 3iusA1 LYS 172 HE2 -0.16 0.02 0.01 -0.04 2.99 2.82 3iusA1 LYS 172 HE3 -0.24 -0.06 0.03 -0.04 2.99 2.68 3iusA1 PRO 173 HA -0.04 -0.01 0.33 -0.51 4.44 4.21 3iusA1 PRO 173 HB2 -0.03 0.06 0.07 -0.04 2.28 2.35 3iusA1 PRO 173 HB3 -0.02 0.04 0.08 -0.04 2.02 2.08 3iusA1 PRO 173 HG2 0.00 0.06 0.10 -0.04 2.03 2.15 3iusA1 PRO 173 HG3 -0.00 0.03 0.08 -0.04 2.03 2.09 3iusA1 PRO 173 HD2 -0.04 0.14 0.20 -0.04 3.68 3.94 3iusA1 PRO 173 HD3 0.01 0.14 0.27 -0.04 3.65 4.03 3iusA1 GLY 174 H -0.06 0.11 0.18 -0.55 8.43 8.11 3iusA1 GLY 174 HA2 -0.07 0.01 0.32 -0.51 4.01 3.76 3iusA1 GLY 174 HA3 -0.07 0.11 0.36 -0.51 4.01 3.90 3iusA1 GLN 175 H -0.12 0.42 -0.47 -0.55 8.47 7.75 3iusA1 GLN 175 HA -0.21 0.02 0.33 -0.75 4.36 3.75 3iusA1 GLN 175 HB2 -0.15 0.01 0.02 -0.04 2.15 1.98 3iusA1 GLN 175 HB3 -0.18 -0.07 0.18 -0.04 2.02 1.91 3iusA1 GLN 175 HG2 -0.48 -0.08 -0.00 -0.04 2.40 1.79 3iusA1 GLN 175 HG3 -0.85 0.01 -0.22 -0.04 2.39 1.28 3iusA1 GLN 175 HE21 -0.09 0.33 0.20 -0.04 6.97 7.38 3iusA1 GLN 175 HE22 -0.60 0.17 0.13 -0.04 7.69 7.34 3iusA1 VAL 176 H -0.29 0.22 0.27 -0.55 8.24 7.89 3iusA1 VAL 176 HA -0.32 0.09 0.44 -0.75 4.13 3.59 3iusA1 VAL 176 HB -0.17 -0.11 -0.24 -0.04 2.12 1.55 3iusA1 VAL 176 HG13 -0.16 0.04 -0.31 -0.04 0.97 0.50 3iusA1 VAL 176 HG23 -0.22 0.01 -0.09 -0.04 0.95 0.62 3iusA1 PHE 177 H -0.15 0.76 0.32 -0.55 8.34 8.71 3iusA1 PHE 177 HA -0.13 0.21 1.01 -0.75 4.62 4.96 3iusA1 PHE 177 HB2 -0.16 -0.00 0.14 -0.04 3.15 3.08 3iusA1 PHE 177 HB3 -0.15 0.03 0.11 -0.04 3.06 3.01 3iusA1 PHE 177 HD2 -0.17 -0.02 0.16 -0.04 7.28 7.20 3iusA1 PHE 177 HE2 -0.34 0.13 0.11 -0.04 7.38 7.23 3iusA1 PHE 177 HZ -1.12 -0.02 -0.14 -0.04 7.32 6.00 3iusA1 SER 178 H 0.08 0.16 0.23 -0.55 8.46 8.38 3iusA1 SER 178 HA 0.02 0.15 0.97 -0.75 4.49 4.88 3iusA1 SER 178 HB2 0.04 -0.08 0.13 -0.04 3.95 4.00 3iusA1 SER 178 HB3 0.05 0.05 0.08 -0.04 3.93 4.07 3iusA1 ARG 179 H 0.06 0.21 0.24 -0.55 8.46 8.41 3iusA1 ARG 179 HA 0.06 0.32 1.01 -0.75 4.34 4.97 3iusA1 ARG 179 HB2 0.09 -0.10 -0.08 -0.04 1.90 1.77 3iusA1 ARG 179 HB3 0.01 0.09 0.02 -0.04 1.80 1.88 3iusA1 ARG 179 HG2 -0.05 0.08 -0.38 -0.04 1.67 1.28 3iusA1 ARG 179 HG3 -0.03 0.05 -0.09 -0.04 1.67 1.56 3iusA1 ARG 179 HD2 -0.19 0.01 -0.06 -0.04 3.22 2.94 3iusA1 ARG 179 HD3 -0.16 -0.10 -0.04 -0.04 3.22 2.88 3iusA1 ILE 180 H 0.21 0.78 0.18 -0.55 8.25 8.86 3iusA1 ILE 180 HA 0.22 0.03 0.59 -0.75 4.18 4.27 3iusA1 ILE 180 HB 0.12 0.02 -0.18 -0.04 1.89 1.81 3iusA1 ILE 180 HG12 0.08 0.04 -0.29 -0.04 1.49 1.28 3iusA1 ILE 180 HG13 0.10 0.12 -0.24 -0.04 1.21 1.15 3iusA1 ILE 180 HG23 0.08 0.01 -0.25 -0.04 0.93 0.72 3iusA1 ILE 180 HD13 0.12 -0.03 -0.26 -0.04 0.88 0.67 3iusA1 HIS 181 H 0.22 0.14 0.10 -0.55 8.41 8.32 3iusA1 HIS 181 HA -0.62 0.32 0.76 -0.75 4.63 4.33 3iusA1 HIS 181 HB2 -0.28 0.06 0.10 -0.04 3.26 3.10 3iusA1 HIS 181 HB3 0.09 -0.12 0.14 -0.04 3.20 3.27 3iusA1 HIS 181 HD2 -0.93 -0.02 -0.03 -0.04 6.97 5.96 3iusA1 HIS 181 HE1 -0.10 0.11 0.07 -0.04 7.75 7.79 3iusA1 VAL 182 H -0.50 0.67 0.41 -0.55 8.24 8.28 3iusA1 VAL 182 HA -0.02 0.04 0.32 -0.75 4.13 3.71 3iusA1 VAL 182 HB 0.07 0.07 0.07 -0.04 2.12 2.28 3iusA1 VAL 182 HG13 -0.23 0.03 0.05 -0.04 0.97 0.78 3iusA1 VAL 182 HG23 -0.24 0.01 -0.03 -0.04 0.95 0.65 3iusA1 GLU 183 H 0.60 0.10 -0.16 -0.55 8.60 8.59 3iusA1 GLU 183 HA 0.03 0.14 0.46 -0.75 4.29 4.17 3iusA1 GLU 183 HB2 0.22 -0.07 0.06 -0.04 2.09 2.26 3iusA1 GLU 183 HB3 0.04 0.08 -0.03 -0.04 1.99 2.04 3iusA1 GLU 183 HG2 0.19 -0.07 0.04 -0.04 2.34 2.46 3iusA1 GLU 183 HG3 0.14 0.08 0.02 -0.04 2.34 2.54 3iusA1 ASP 184 H 0.17 0.19 -0.27 -0.55 8.40 7.94 3iusA1 ASP 184 HA -0.00 0.12 0.51 -0.75 4.63 4.50 3iusA1 ASP 184 HB2 0.12 0.09 0.11 -0.04 2.71 2.99 3iusA1 ASP 184 HB3 0.06 0.05 -0.06 -0.04 2.70 2.71 3iusA1 ILE 185 H 0.02 0.34 -0.19 -0.55 8.25 7.87 3iusA1 ILE 185 HA -0.03 0.04 0.44 -0.75 4.18 3.88 3iusA1 ILE 185 HB -0.05 0.15 0.08 -0.04 1.89 2.03 3iusA1 ILE 185 HG12 0.02 0.00 -0.09 -0.04 1.49 1.38 3iusA1 ILE 185 HG13 0.02 0.06 -0.15 -0.04 1.21 1.11 3iusA1 ILE 185 HG23 -0.10 -0.01 -0.14 -0.04 0.93 0.64 3iusA1 ILE 185 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 3iusA1 ALA 186 H -0.07 0.43 -0.26 -0.55 8.40 7.95 3iusA1 ALA 186 HA -0.16 -0.00 0.29 -0.75 4.34 3.71 3iusA1 ALA 186 HB3 -0.11 0.05 0.01 -0.04 1.41 1.31 3iusA1 GLN 187 H -0.07 0.30 -0.28 -0.55 8.47 7.87 3iusA1 GLN 187 HA -0.11 0.09 0.38 -0.75 4.36 3.96 3iusA1 GLN 187 HB2 -0.05 0.03 0.15 -0.04 2.15 2.23 3iusA1 GLN 187 HB3 -0.06 -0.00 -0.10 -0.04 2.02 1.81 3iusA1 GLN 187 HG2 -0.08 0.05 0.01 -0.04 2.40 2.34 3iusA1 GLN 187 HG3 -0.07 0.03 0.01 -0.04 2.39 2.33 3iusA1 GLN 187 HE21 -0.07 0.42 -0.01 -0.04 6.97 7.26 3iusA1 GLN 187 HE22 -0.06 -0.18 -0.02 -0.04 7.69 7.39 3iusA1 VAL 188 H -0.08 0.43 -0.22 -0.55 8.24 7.82 3iusA1 VAL 188 HA -0.07 0.05 0.33 -0.75 4.13 3.69 3iusA1 VAL 188 HB -0.08 0.07 0.11 -0.04 2.12 2.18 3iusA1 VAL 188 HG13 0.05 -0.01 -0.22 -0.04 0.97 0.74 3iusA1 VAL 188 HG23 0.02 0.01 -0.03 -0.04 0.95 0.91 3iusA1 LEU 189 H -0.24 0.56 -0.14 -0.55 8.37 8.00 3iusA1 LEU 189 HA -0.37 -0.01 0.28 -0.75 4.35 3.50 3iusA1 LEU 189 HB2 -0.28 0.06 0.05 -0.04 1.64 1.43 3iusA1 LEU 189 HB3 -0.33 -0.00 -0.11 -0.04 1.64 1.16 3iusA1 LEU 189 HG -0.37 0.10 -0.05 -0.04 1.64 1.28 3iusA1 LEU 189 HD13 -0.18 -0.04 -0.17 -0.04 0.93 0.50 3iusA1 LEU 189 HD23 -0.73 -0.01 -0.12 -0.04 0.89 -0.01 3iusA1 ALA 190 H -0.26 0.50 -0.21 -0.55 8.40 7.89 3iusA1 ALA 190 HA -0.42 0.01 0.34 -0.75 4.34 3.51 3iusA1 ALA 190 HB3 -0.22 -0.01 0.05 -0.04 1.41 1.19 3iusA1 ALA 191 H -0.15 0.49 -0.20 -0.55 8.40 7.99 3iusA1 ALA 191 HA -0.09 0.01 0.34 -0.75 4.34 3.85 3iusA1 ALA 191 HB3 -0.07 -0.00 0.06 -0.04 1.41 1.36 3iusA1 SER 192 H -0.11 0.54 -0.24 -0.55 8.46 8.10 3iusA1 SER 192 HA 0.04 0.06 0.16 -0.75 4.49 3.99 3iusA1 SER 192 HB2 0.19 -0.11 -0.04 -0.04 3.95 3.95 3iusA1 SER 192 HB3 0.31 0.08 0.04 -0.04 3.93 4.32 3iusA1 ALA 194 HA 0.01 -0.14 0.34 -0.75 4.34 3.79 3iusA1 ALA 194 HB3 -0.03 -0.02 0.06 -0.04 1.41 1.38 3iusA1 ARG 195 H 0.01 0.52 -0.93 -0.55 8.46 7.51 3iusA1 ARG 195 HA 0.08 0.10 0.93 -0.75 4.34 4.71 3iusA1 ARG 195 HB2 0.07 -0.02 0.11 -0.04 1.90 2.02 3iusA1 ARG 195 HB3 0.09 -0.09 0.08 -0.04 1.80 1.84 3iusA1 ARG 195 HG2 0.04 -0.03 -0.09 -0.04 1.67 1.56 3iusA1 ARG 195 HG3 0.02 0.04 -0.21 -0.04 1.67 1.48 3iusA1 ARG 195 HD2 0.04 0.03 0.03 -0.04 3.22 3.28 3iusA1 ARG 195 HD3 0.05 -0.07 0.00 -0.04 3.22 3.16 3iusA1 PRO 196 HA 0.42 0.00 0.47 -0.51 4.44 4.81 3iusA1 PRO 196 HB2 0.27 -0.07 0.07 -0.04 2.28 2.51 3iusA1 PRO 196 HB3 0.47 0.03 0.13 -0.04 2.02 2.61 3iusA1 PRO 196 HG2 0.20 -0.03 0.05 -0.04 2.03 2.21 3iusA1 PRO 196 HG3 0.25 0.06 -0.03 -0.04 2.03 2.27 3iusA1 PRO 196 HD2 0.14 0.01 0.11 -0.04 3.68 3.89 3iusA1 PRO 196 HD3 0.11 0.18 -0.43 -0.04 3.65 3.47 3iusA1 ASP 197 H 1.12 0.09 0.01 -0.55 8.40 9.07 3iusA1 ASP 197 HA 0.16 0.15 0.72 -0.75 4.63 4.90 3iusA1 ASP 197 HB2 0.23 0.17 -0.19 -0.04 2.71 2.89 3iusA1 ASP 197 HB3 0.31 -0.11 0.13 -0.04 2.70 2.99 3iusA1 PRO 198 HA -0.39 0.06 0.26 -0.51 4.44 3.86 3iusA1 PRO 198 HB2 -0.03 -0.02 0.09 -0.04 2.28 2.28 3iusA1 PRO 198 HB3 -0.05 0.06 0.06 -0.04 2.02 2.06 3iusA1 PRO 198 HG2 0.05 0.03 0.02 -0.04 2.03 2.10 3iusA1 PRO 198 HG3 0.07 0.07 0.03 -0.04 2.03 2.17 3iusA1 PRO 198 HD2 0.07 0.09 0.08 -0.04 3.68 3.88 3iusA1 PRO 198 HD3 0.17 0.18 -0.21 -0.04 3.65 3.75 3iusA1 GLY 199 H -0.35 0.81 0.37 -0.55 8.43 8.73 3iusA1 GLY 199 HA2 -0.13 -0.07 0.37 -0.51 4.01 3.67 3iusA1 GLY 199 HA3 -0.10 0.09 0.73 -0.51 4.01 4.21 3iusA1 ALA 200 H -0.24 0.49 0.08 -0.55 8.40 8.19 3iusA1 ALA 200 HA -0.23 -0.02 0.38 -0.75 4.34 3.71 3iusA1 ALA 200 HB3 -0.25 0.00 0.09 -0.04 1.41 1.21 3iusA1 VAL 201 H -0.34 0.16 0.25 -0.55 8.24 7.76 3iusA1 VAL 201 HA -0.27 0.22 0.96 -0.75 4.13 4.29 3iusA1 VAL 201 HB -0.12 -0.04 0.14 -0.04 2.12 2.06 3iusA1 VAL 201 HG13 -0.03 -0.03 -0.15 -0.04 0.97 0.72 3iusA1 VAL 201 HG23 -0.09 0.04 -0.05 -0.04 0.95 0.81 3iusA1 TYR 202 H -0.07 0.73 0.30 -0.55 8.29 8.70 3iusA1 TYR 202 HA 0.04 0.05 0.98 -0.75 4.56 4.88 3iusA1 TYR 202 HB2 0.06 -0.00 0.00 -0.04 3.06 3.08 3iusA1 TYR 202 HB3 0.12 -0.03 -0.09 -0.04 2.98 2.95 3iusA1 TYR 202 HD2 -0.31 -0.08 -0.22 -0.04 7.15 6.51 3iusA1 TYR 202 HE2 0.08 0.04 -0.14 -0.04 6.85 6.78 3iusA1 ASN 203 H 0.17 0.06 0.13 -0.55 8.53 8.34 3iusA1 ASN 203 HA 0.19 0.13 0.72 -0.75 4.76 5.05 3iusA1 ASN 203 HB2 0.14 -0.01 0.24 -0.04 2.88 3.21 3iusA1 ASN 203 HB3 0.15 0.01 -0.10 -0.04 2.79 2.81 3iusA1 ASN 203 HD21 0.05 -0.05 -0.24 -0.04 7.03 6.75 3iusA1 ASN 203 HD22 0.08 0.35 0.12 -0.04 7.74 8.25 3iusA1 VAL 204 H 0.17 0.72 0.08 -0.55 8.24 8.66 3iusA1 VAL 204 HA 0.15 0.18 0.91 -0.75 4.13 4.61 3iusA1 VAL 204 HB 0.14 -0.05 -0.03 -0.04 2.12 2.13 3iusA1 VAL 204 HG13 0.08 -0.01 -0.17 -0.04 0.97 0.83 3iusA1 VAL 204 HG23 0.28 0.04 -0.33 -0.04 0.95 0.90 3iusA1 CYS 205 H 0.12 0.39 0.06 -0.55 8.50 8.52 3iusA1 CYS 205 HA 0.12 0.06 0.56 -0.75 4.58 4.55 3iusA1 CYS 205 HB2 0.10 -0.01 0.05 -0.04 2.97 3.07 3iusA1 CYS 205 HB3 0.10 -0.05 -0.20 -0.04 2.97 2.78 3iusA1 ASP 206 H 0.14 0.56 0.31 -0.55 8.40 8.86 3iusA1 ASP 206 HA 0.12 0.14 0.75 -0.75 4.63 4.89 3iusA1 ASP 206 HB2 0.16 0.06 0.12 -0.04 2.71 3.01 3iusA1 ASP 206 HB3 0.19 -0.07 0.09 -0.04 2.70 2.87 3iusA1 ASP 207 H 0.12 0.61 0.37 -0.55 8.40 8.95 3iusA1 ASP 207 HA 0.14 0.11 0.43 -0.75 4.63 4.55 3iusA1 ASP 207 HB2 0.08 0.13 0.19 -0.04 2.71 3.07 3iusA1 ASP 207 HB3 0.08 -0.01 0.14 -0.04 2.70 2.87 3iusA1 GLU 208 H 0.14 0.02 -0.24 -0.55 8.60 7.98 3iusA1 GLU 208 HA 0.15 0.32 1.08 -0.75 4.29 5.09 3iusA1 GLU 208 HB2 0.11 0.02 -0.13 -0.04 2.09 2.05 3iusA1 GLU 208 HB3 0.16 -0.22 0.20 -0.04 1.99 2.09 3iusA1 GLU 208 HG2 0.14 0.01 -0.17 -0.04 2.34 2.28 3iusA1 GLU 208 HG3 0.11 0.15 0.00 -0.04 2.34 2.56 3iusA1 PRO 209 HA -0.04 0.08 0.59 -0.51 4.44 4.56 3iusA1 PRO 209 HB2 -0.16 0.04 0.04 -0.04 2.28 2.16 3iusA1 PRO 209 HB3 -0.21 0.06 0.02 -0.04 2.02 1.85 3iusA1 PRO 209 HG2 -0.50 0.06 0.07 -0.04 2.03 1.61 3iusA1 PRO 209 HG3 -0.21 -0.07 0.09 -0.04 2.03 1.81 3iusA1 PRO 209 HD2 0.21 0.18 0.21 -0.04 3.68 4.23 3iusA1 PRO 209 HD3 0.18 0.17 -0.20 -0.04 3.65 3.76 3iusA1 VAL 210 H -0.08 0.50 0.37 -0.55 8.24 8.48 3iusA1 VAL 210 HA -0.11 0.25 0.98 -0.75 4.13 4.49 3iusA1 VAL 210 HB -0.12 0.09 -0.15 -0.04 2.12 1.89 3iusA1 VAL 210 HG13 -0.24 -0.02 0.04 -0.04 0.97 0.70 3iusA1 VAL 210 HG23 -0.67 0.03 -0.06 -0.04 0.95 0.21 3iusA1 PRO 211 HA -0.24 0.30 0.72 -0.51 4.44 4.72 3iusA1 PRO 211 HB2 -0.10 -0.20 0.12 -0.04 2.28 2.06 3iusA1 PRO 211 HB3 -0.11 0.13 0.17 -0.04 2.02 2.17 3iusA1 PRO 211 HG2 -0.07 0.01 0.10 -0.04 2.03 2.02 3iusA1 PRO 211 HG3 -0.11 0.19 0.08 -0.04 2.03 2.15 3iusA1 PRO 211 HD2 -0.12 0.03 0.25 -0.04 3.68 3.80 3iusA1 PRO 211 HD3 -0.10 0.24 0.21 -0.04 3.65 3.96 3iusA1 PRO 212 HA -0.04 0.06 0.37 -0.51 4.44 4.32 3iusA1 PRO 212 HB2 0.15 0.04 0.03 -0.04 2.28 2.46 3iusA1 PRO 212 HB3 0.36 0.06 0.14 -0.04 2.02 2.54 3iusA1 PRO 212 HG2 0.05 0.05 0.16 -0.04 2.03 2.24 3iusA1 PRO 212 HG3 -0.15 0.10 0.08 -0.04 2.03 2.01 3iusA1 PRO 212 HD2 -0.32 0.23 0.23 -0.04 3.68 3.77 3iusA1 PRO 212 HD3 -0.63 0.15 0.16 -0.04 3.65 3.29 3iusA1 GLN 213 H -0.04 0.19 -0.27 -0.55 8.47 7.81 3iusA1 GLN 213 HA -0.00 0.08 0.37 -0.75 4.36 4.05 3iusA1 GLN 213 HB2 0.00 0.03 -0.02 -0.04 2.15 2.12 3iusA1 GLN 213 HB3 0.01 0.10 -0.06 -0.04 2.02 2.03 3iusA1 GLN 213 HG2 -0.03 0.03 -0.22 -0.04 2.40 2.14 3iusA1 GLN 213 HG3 -0.01 0.03 -0.12 -0.04 2.39 2.24 3iusA1 GLN 213 HE21 -0.05 0.07 0.03 -0.04 6.97 6.98 3iusA1 GLN 213 HE22 -0.03 0.01 -0.04 -0.04 7.69 7.58 3iusA1 ASP 214 H -0.11 0.51 -0.39 -0.55 8.40 7.87 3iusA1 ASP 214 HA -0.00 0.10 0.50 -0.75 4.63 4.46 3iusA1 ASP 214 HB2 -0.23 0.23 0.11 -0.04 2.71 2.78 3iusA1 ASP 214 HB3 -0.08 -0.04 -0.01 -0.04 2.70 2.53 3iusA1 VAL 215 H -0.19 0.32 -0.16 -0.55 8.24 7.65 3iusA1 VAL 215 HA -0.06 0.03 0.47 -0.75 4.13 3.82 3iusA1 VAL 215 HB -0.14 0.13 0.15 -0.04 2.12 2.22 3iusA1 VAL 215 HG13 -0.11 -0.01 -0.10 -0.04 0.97 0.72 3iusA1 VAL 215 HG23 -0.44 0.01 -0.02 -0.04 0.95 0.46 3iusA1 ILE 216 H -0.05 0.38 -0.06 -0.55 8.25 7.97 3iusA1 ILE 216 HA -0.06 0.04 0.38 -0.75 4.18 3.78 3iusA1 ILE 216 HB -0.01 0.05 0.07 -0.04 1.89 1.96 3iusA1 ILE 216 HG12 -0.04 0.01 0.01 -0.04 1.49 1.43 3iusA1 ILE 216 HG13 -0.04 -0.00 0.07 -0.04 1.21 1.20 3iusA1 ILE 216 HG23 -0.01 0.02 -0.23 -0.04 0.93 0.67 3iusA1 ILE 216 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 3iusA1 ALA 217 H 0.02 0.40 -0.33 -0.55 8.40 7.94 3iusA1 ALA 217 HA 0.04 0.06 0.40 -0.75 4.34 4.09 3iusA1 ALA 217 HB3 0.06 0.02 0.10 -0.04 1.41 1.55 3iusA1 TYR 218 H 0.21 0.50 -0.26 -0.55 8.29 8.19 3iusA1 TYR 218 HA 0.07 0.02 0.38 -0.75 4.56 4.28 3iusA1 TYR 218 HB2 0.25 0.08 0.13 -0.04 3.06 3.48 3iusA1 TYR 218 HB3 0.20 0.03 0.09 -0.04 2.98 3.25 3iusA1 TYR 218 HD2 0.07 0.01 -0.03 -0.04 7.15 7.15 3iusA1 TYR 218 HE2 0.01 0.07 0.03 -0.04 6.85 6.92 3iusA1 ALA 219 H 0.03 0.56 -0.15 -0.55 8.40 8.29 3iusA1 ALA 219 HA -0.08 -0.01 0.40 -0.75 4.34 3.90 3iusA1 ALA 219 HB3 -0.37 0.01 0.01 -0.04 1.41 1.02 3iusA1 ALA 220 H -0.01 0.48 -0.24 -0.55 8.40 8.08 3iusA1 ALA 220 HA 0.02 -0.01 0.34 -0.75 4.34 3.94 3iusA1 ALA 220 HB3 0.01 0.06 -0.03 -0.04 1.41 1.41 3iusA1 GLU 221 H -0.00 0.52 -0.12 -0.55 8.60 8.46 3iusA1 GLU 221 HA -0.00 0.05 0.42 -0.75 4.29 4.00 3iusA1 GLU 221 HB2 0.05 0.02 0.11 -0.04 2.09 2.22 3iusA1 GLU 221 HB3 -0.10 0.08 0.18 -0.04 1.99 2.11 3iusA1 GLU 221 HG2 -0.04 0.02 -0.22 -0.04 2.34 2.06 3iusA1 GLU 221 HG3 0.03 -0.02 0.01 -0.04 2.34 2.32 3iusA1 LEU 222 H -0.17 0.60 -0.12 -0.55 8.37 8.13 3iusA1 LEU 222 HA -0.11 -0.00 0.43 -0.75 4.35 3.91 3iusA1 LEU 222 HB2 0.12 0.11 0.13 -0.04 1.64 1.96 3iusA1 LEU 222 HB3 -0.04 -0.04 0.01 -0.04 1.64 1.53 3iusA1 LEU 222 HG -0.77 0.11 0.06 -0.04 1.64 0.99 3iusA1 LEU 222 HD13 0.01 -0.03 -0.16 -0.04 0.93 0.71 3iusA1 LEU 222 HD23 -0.15 -0.01 0.01 -0.04 0.89 0.69 3iusA1 GLN 223 H 0.05 0.35 -0.44 -0.55 8.47 7.87 3iusA1 GLN 223 HA 0.01 0.07 0.47 -0.75 4.36 4.16 3iusA1 GLN 223 HB2 0.20 0.02 0.06 -0.04 2.15 2.39 3iusA1 GLN 223 HB3 0.07 0.00 0.05 -0.04 2.02 2.10 3iusA1 GLN 223 HG2 0.08 -0.06 -0.01 -0.04 2.40 2.37 3iusA1 GLN 223 HG3 0.03 0.01 0.11 -0.04 2.39 2.51 3iusA1 GLN 223 HE21 0.02 -0.02 0.00 -0.04 6.97 6.94 3iusA1 GLN 223 HE22 0.05 -0.01 -0.00 -0.04 7.69 7.68 3iusA1 GLY 224 H 0.00 0.37 -0.38 -0.55 8.43 7.87 3iusA1 GLY 224 HA2 0.00 0.01 0.30 -0.51 4.01 3.81 3iusA1 GLY 224 HA3 0.00 -0.00 0.45 -0.51 4.01 3.95 3iusA1 LEU 225 H 0.02 0.52 -0.04 -0.55 8.37 8.32 3iusA1 LEU 225 HA 0.01 0.17 0.83 -0.75 4.35 4.61 3iusA1 LEU 225 HB2 0.02 -0.05 0.01 -0.04 1.64 1.58 3iusA1 LEU 225 HB3 0.02 -0.00 0.05 -0.04 1.64 1.66 3iusA1 LEU 225 HG 0.03 0.10 -0.35 -0.04 1.64 1.38 3iusA1 LEU 225 HD13 0.04 -0.04 -0.03 -0.04 0.93 0.86 3iusA1 LEU 225 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 3iusA1 PRO 226 HA 0.01 0.01 0.39 -0.51 4.44 4.34 3iusA1 PRO 226 HB2 0.01 0.02 -0.12 -0.04 2.28 2.15 3iusA1 PRO 226 HB3 0.01 0.01 0.03 -0.04 2.02 2.03 3iusA1 PRO 226 HG2 0.01 0.01 0.05 -0.04 2.03 2.06 3iusA1 PRO 226 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 3iusA1 PRO 226 HD2 0.01 0.05 0.16 -0.04 3.68 3.86 3iusA1 PRO 226 HD3 0.01 0.19 0.22 -0.04 3.65 4.03 3iusA1 LEU 227 H 0.01 0.06 0.11 -0.55 8.37 8.00 3iusA1 LEU 227 HA 0.02 0.09 0.48 -0.75 4.35 4.19 3iusA1 LEU 227 HB2 0.02 -0.01 0.11 -0.04 1.64 1.72 3iusA1 LEU 227 HB3 0.01 -0.07 0.14 -0.04 1.64 1.68 3iusA1 LEU 227 HG 0.01 0.22 -0.23 -0.04 1.64 1.61 3iusA1 LEU 227 HD13 0.02 -0.01 0.01 -0.04 0.93 0.92 3iusA1 LEU 227 HD23 0.02 -0.03 -0.02 -0.04 0.89 0.81 3iusA1 PRO 228 HA 0.01 0.08 0.38 -0.51 4.44 4.40 3iusA1 PRO 228 HB2 0.00 -0.08 -0.18 -0.04 2.28 1.99 3iusA1 PRO 228 HB3 0.00 0.10 -0.08 -0.04 2.02 2.01 3iusA1 PRO 228 HG2 -0.00 -0.04 -0.09 -0.04 2.03 1.85 3iusA1 PRO 228 HG3 0.00 0.06 0.01 -0.04 2.03 2.06 3iusA1 PRO 228 HD2 0.01 -0.02 0.08 -0.04 3.68 3.71 3iusA1 PRO 228 HD3 0.01 0.30 0.24 -0.04 3.65 4.15 3iusA1 PRO 229 HA 0.00 0.05 0.45 -0.51 4.44 4.44 3iusA1 PRO 229 HB2 -0.00 0.04 -0.04 -0.04 2.28 2.24 3iusA1 PRO 229 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 3iusA1 PRO 229 HG2 0.00 0.02 0.10 -0.04 2.03 2.11 3iusA1 PRO 229 HG3 0.00 0.02 0.09 -0.04 2.03 2.09 3iusA1 PRO 229 HD2 0.00 0.20 0.25 -0.04 3.68 4.09 3iusA1 PRO 229 HD3 0.00 0.13 0.20 -0.04 3.65 3.94 3iusA1 ALA 230 H 0.00 0.13 0.19 -0.55 8.40 8.18 3iusA1 ALA 230 HA 0.00 0.21 0.99 -0.75 4.34 4.79 3iusA1 ALA 230 HB3 0.00 -0.00 0.03 -0.04 1.41 1.40 3iusA1 VAL 231 H -0.01 0.73 0.30 -0.55 8.24 8.71 3iusA1 VAL 231 HA -0.01 0.00 0.75 -0.75 4.13 4.11 3iusA1 VAL 231 HB -0.02 0.00 -0.13 -0.04 2.12 1.94 3iusA1 VAL 231 HG13 -0.02 0.00 -0.18 -0.04 0.97 0.74 3iusA1 VAL 231 HG23 -0.04 0.03 -0.29 -0.04 0.95 0.61 3iusA1 ASP 232 H -0.02 0.21 0.08 -0.55 8.40 8.12 3iusA1 ASP 232 HA 0.01 0.14 0.57 -0.75 4.63 4.60 3iusA1 ASP 232 HB2 -0.02 0.03 0.11 -0.04 2.71 2.79 3iusA1 ASP 232 HB3 0.01 -0.05 0.02 -0.04 2.70 2.64 3iusA1 PHE 233 H 0.11 0.70 0.30 -0.55 8.34 8.89 3iusA1 PHE 233 HA -0.19 0.05 0.31 -0.75 4.62 4.04 3iusA1 PHE 233 HB2 -0.24 -0.02 -0.16 -0.04 3.15 2.68 3iusA1 PHE 233 HB3 -0.10 0.02 0.21 -0.04 3.06 3.16 3iusA1 PHE 233 HD2 -0.29 -0.04 -0.04 -0.04 7.28 6.88 3iusA1 PHE 233 HE2 -0.00 0.01 -0.02 -0.04 7.38 7.32 3iusA1 PHE 233 HZ 0.03 0.03 -0.07 -0.04 7.32 7.27 3iusA1 ASP 234 H 0.02 0.11 -0.17 -0.55 8.40 7.82 3iusA1 ASP 234 HA -0.46 0.13 0.45 -0.75 4.63 4.00 3iusA1 ASP 234 HB2 -0.07 0.04 0.16 -0.04 2.71 2.79 3iusA1 ASP 234 HB3 0.04 -0.00 0.10 -0.04 2.70 2.79 3iusA1 LYS 235 H -0.14 0.54 -0.69 -0.55 8.42 7.57 3iusA1 LYS 235 HA -0.09 0.20 0.85 -0.75 4.32 4.52 3iusA1 LYS 235 HB2 -0.05 -0.08 -0.00 -0.04 1.87 1.70 3iusA1 LYS 235 HB3 -0.05 0.00 0.09 -0.04 1.79 1.79 3iusA1 LYS 235 HG2 -0.03 -0.01 0.02 -0.04 1.46 1.40 3iusA1 LYS 235 HG3 -0.05 0.10 0.05 -0.04 1.46 1.52 3iusA1 LYS 235 HD2 -0.04 -0.05 -0.37 -0.04 1.69 1.18 3iusA1 LYS 235 HD3 -0.03 -0.08 -0.08 -0.04 1.68 1.46 3iusA1 LYS 235 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 3iusA1 LYS 235 HE3 -0.03 0.05 -0.03 -0.04 2.99 2.94 3iusA1 ALA 236 H -0.20 0.36 -0.03 -0.55 8.40 7.98 3iusA1 ALA 236 HA -0.07 0.11 0.27 -0.75 4.34 3.89 3iusA1 ALA 236 HB3 -0.11 0.01 -0.06 -0.04 1.41 1.21 3iusA1 ASP 237 H -0.12 0.04 -0.50 -0.55 8.40 7.28 3iusA1 ASP 237 HA -0.09 -0.01 0.24 -0.75 4.63 4.02 3iusA1 ASP 237 HB2 -0.05 0.00 -0.06 -0.04 2.71 2.56 3iusA1 ASP 237 HB3 -0.04 0.10 0.08 -0.04 2.70 2.79 3iusA1 LEU 238 H -0.11 0.05 -0.09 -0.55 8.37 7.67 3iusA1 LEU 238 HA -0.01 0.20 0.74 -0.75 4.35 4.52 3iusA1 LEU 238 HB2 -0.04 -0.04 -0.07 -0.04 1.64 1.45 3iusA1 LEU 238 HB3 0.04 0.01 -0.05 -0.04 1.64 1.60 3iusA1 LEU 238 HG -0.11 -0.09 -0.25 -0.04 1.64 1.14 3iusA1 LEU 238 HD13 0.04 -0.01 -0.17 -0.04 0.93 0.75 3iusA1 LEU 238 HD23 0.01 0.05 -0.14 -0.04 0.89 0.77 3iusA1 THR 239 H 0.01 0.12 0.14 -0.55 8.28 8.00 3iusA1 THR 239 HA -0.01 0.13 0.55 -0.75 4.39 4.31 3iusA1 THR 239 HB 0.00 0.01 0.14 -0.04 4.32 4.43 3iusA1 THR 239 HG23 0.01 0.02 0.08 -0.04 1.22 1.29 3iusA1 PRO 240 HA -0.02 0.09 0.25 -0.51 4.44 4.26 3iusA1 PRO 240 HB2 -0.03 0.02 0.12 -0.04 2.28 2.35 3iusA1 PRO 240 HB3 -0.03 0.03 0.12 -0.04 2.02 2.10 3iusA1 PRO 240 HG2 -0.02 0.05 0.09 -0.04 2.03 2.11 3iusA1 PRO 240 HG3 -0.02 0.07 0.08 -0.04 2.03 2.13 3iusA1 PRO 240 HD2 -0.01 0.10 0.20 -0.04 3.68 3.93 3iusA1 PRO 240 HD3 -0.01 0.18 0.20 -0.04 3.65 3.98 3iusA1 ALA 242 HA 0.31 -0.03 0.32 -0.75 4.34 4.18 3iusA1 ALA 242 HB3 0.14 0.01 0.06 -0.04 1.41 1.58 3iusA1 ARG 243 H 0.06 0.69 -0.94 -0.55 8.46 7.72 3iusA1 ARG 243 HA 0.35 0.02 0.36 -0.75 4.34 4.32 3iusA1 ARG 243 HB2 0.04 0.01 -0.07 -0.04 1.90 1.84 3iusA1 ARG 243 HB3 0.04 0.12 0.03 -0.04 1.80 1.96 3iusA1 ARG 243 HG2 0.15 -0.04 -0.29 -0.04 1.67 1.44 3iusA1 ARG 243 HG3 0.30 -0.03 -0.03 -0.04 1.67 1.87 3iusA1 ARG 243 HD2 0.02 -0.01 -0.07 -0.04 3.22 3.13 3iusA1 ARG 243 HD3 0.06 -0.01 -0.06 -0.04 3.22 3.17 3iusA1 SER 244 H -0.09 0.47 0.28 -0.55 8.46 8.57 3iusA1 SER 244 HA -0.03 0.00 0.32 -0.75 4.49 4.02 3iusA1 SER 244 HB2 -0.19 0.00 0.11 -0.04 3.95 3.83 3iusA1 SER 244 HB3 -0.50 0.00 -0.06 -0.04 3.93 3.34 3iusA1 PHE 245 H -0.01 0.39 -0.49 -0.55 8.34 7.68 3iusA1 PHE 245 HA -0.06 0.06 0.55 -0.75 4.62 4.42 3iusA1 PHE 245 HB2 -0.04 0.21 0.09 -0.04 3.15 3.38 3iusA1 PHE 245 HB3 -0.36 -0.02 0.10 -0.04 3.06 2.75 3iusA1 PHE 245 HD2 -0.08 0.06 0.05 -0.04 7.28 7.26 3iusA1 PHE 245 HE2 -0.06 -0.00 -0.01 -0.04 7.38 7.26 3iusA1 PHE 245 HZ -0.06 -0.00 -0.02 -0.04 7.32 7.20 3iusA1 TYR 246 H 0.35 0.44 -0.26 -0.55 8.29 8.27 3iusA1 TYR 246 HA 0.08 0.18 0.81 -0.75 4.56 4.87 3iusA1 TYR 246 HB2 0.06 0.11 0.11 -0.04 3.06 3.30 3iusA1 TYR 246 HB3 -0.65 -0.05 0.17 -0.04 2.98 2.41 3iusA1 TYR 246 HD2 0.03 0.09 0.02 -0.04 7.15 7.25 3iusA1 TYR 246 HE2 0.09 0.00 -0.01 -0.04 6.85 6.89 3iusA1 SER 247 H 0.08 0.23 -0.46 -0.55 8.46 7.77 3iusA1 SER 247 HA 0.01 0.18 0.76 -0.75 4.49 4.69 3iusA1 SER 247 HB2 0.02 -0.02 0.12 -0.04 3.95 4.04 3iusA1 SER 247 HB3 0.06 0.01 -0.01 -0.04 3.93 3.96 3iusA1 GLU 248 H 0.05 0.26 -0.18 -0.55 8.60 8.18 3iusA1 GLU 248 HA 0.01 0.10 0.80 -0.75 4.29 4.45 3iusA1 GLU 248 HB2 0.06 0.01 0.00 -0.04 2.09 2.13 3iusA1 GLU 248 HB3 0.06 0.11 -0.30 -0.04 1.99 1.83 3iusA1 GLU 248 HG2 0.02 0.07 -0.09 -0.04 2.34 2.30 3iusA1 GLU 248 HG3 0.01 -0.01 -0.36 -0.04 2.34 1.94 3iusA1 ASN 249 H 0.01 0.04 0.17 -0.55 8.53 8.20 3iusA1 ASN 249 HA -0.04 0.29 0.98 -0.75 4.76 5.24 3iusA1 ASN 249 HB2 -0.08 0.08 -0.21 -0.04 2.88 2.62 3iusA1 ASN 249 HB3 -0.06 -0.16 0.07 -0.04 2.79 2.60 3iusA1 ASN 249 HD21 -0.14 0.31 -0.08 -0.04 7.03 7.08 3iusA1 ASN 249 HD22 -0.09 -0.07 -0.30 -0.04 7.74 7.23 3iusA1 LYS 250 H -0.07 0.37 0.20 -0.55 8.42 8.36 3iusA1 LYS 250 HA -0.13 0.07 0.41 -0.75 4.32 3.91 3iusA1 LYS 250 HB2 -0.21 0.14 0.04 -0.04 1.87 1.80 3iusA1 LYS 250 HB3 0.03 0.02 -0.23 -0.04 1.79 1.57 3iusA1 LYS 250 HG2 -0.11 -0.07 -0.46 -0.04 1.46 0.79 3iusA1 LYS 250 HG3 -0.12 0.02 -0.20 -0.04 1.46 1.11 3iusA1 LYS 250 HD2 0.10 0.29 -0.17 -0.04 1.69 1.87 3iusA1 LYS 250 HD3 0.03 -0.11 -0.14 -0.04 1.68 1.41 3iusA1 LYS 250 HE2 0.06 -0.11 -0.12 -0.04 2.99 2.78 3iusA1 LYS 250 HE3 0.18 0.14 -0.06 -0.04 2.99 3.21 3iusA1 ARG 251 H -0.41 0.73 0.14 -0.55 8.46 8.38 3iusA1 ARG 251 HA -0.50 0.08 0.79 -0.75 4.34 3.95 3iusA1 ARG 251 HB2 -1.83 0.03 -0.11 -0.04 1.90 -0.04 3iusA1 ARG 251 HB3 -2.81 -0.02 -0.03 -0.04 1.80 -1.10 3iusA1 ARG 251 HG2 -0.64 -0.06 -0.02 -0.04 1.67 0.91 3iusA1 ARG 251 HG3 -0.59 0.02 -0.33 -0.04 1.67 0.73 3iusA1 ARG 251 HD2 -0.83 0.15 -0.01 -0.04 3.22 2.48 3iusA1 ARG 251 HD3 -1.12 -0.06 -0.02 -0.04 3.22 1.98 3iusA1 VAL 252 H -0.16 0.18 0.09 -0.55 8.24 7.79 3iusA1 VAL 252 HA -0.04 0.21 0.95 -0.75 4.13 4.50 3iusA1 VAL 252 HB 0.06 -0.04 0.01 -0.04 2.12 2.10 3iusA1 VAL 252 HG13 0.05 0.05 -0.17 -0.04 0.97 0.85 3iusA1 VAL 252 HG23 -0.04 0.00 -0.19 -0.04 0.95 0.68 3iusA1 ARG 253 H 0.15 0.66 0.39 -0.55 8.46 9.11 3iusA1 ARG 253 HA 0.23 0.11 0.59 -0.75 4.34 4.51 3iusA1 ARG 253 HB2 0.06 -0.05 0.26 -0.04 1.90 2.13 3iusA1 ARG 253 HB3 0.03 -0.16 0.12 -0.04 1.80 1.75 3iusA1 ARG 253 HG2 0.25 0.12 0.01 -0.04 1.67 2.01 3iusA1 ARG 253 HG3 0.00 -0.03 -0.04 -0.04 1.67 1.57 3iusA1 ARG 253 HD2 -0.23 -0.04 0.03 -0.04 3.22 2.94 3iusA1 ARG 253 HD3 -0.33 0.04 -0.04 -0.04 3.22 2.85 3iusA1 ASN 254 H 0.09 0.20 0.15 -0.55 8.53 8.43 3iusA1 ASN 254 HA 0.12 0.19 0.88 -0.75 4.76 5.19 3iusA1 ASN 254 HB2 0.11 -0.01 0.21 -0.04 2.88 3.15 3iusA1 ASN 254 HB3 0.12 0.08 -0.10 -0.04 2.79 2.85 3iusA1 ASN 254 HD21 0.09 -0.11 -0.22 -0.04 7.03 6.76 3iusA1 ASN 254 HD22 0.11 0.42 -0.03 -0.04 7.74 8.19 3iusA1 ASP 255 H 0.05 0.13 -0.04 -0.55 8.40 7.99 3iusA1 ASP 255 HA 0.03 0.17 0.43 -0.75 4.63 4.51 3iusA1 ASP 255 HB2 0.02 -0.01 0.10 -0.04 2.71 2.78 3iusA1 ASP 255 HB3 0.01 0.09 0.07 -0.04 2.70 2.83 3iusA1 ARG 256 H 0.09 0.07 -0.06 -0.55 8.46 8.01 3iusA1 ARG 256 HA 0.10 0.00 0.35 -0.75 4.34 4.04 3iusA1 ARG 256 HB2 0.09 0.00 0.18 -0.04 1.90 2.13 3iusA1 ARG 256 HB3 0.25 0.00 0.09 -0.04 1.80 2.10 3iusA1 ARG 256 HG2 0.17 0.00 -0.01 -0.04 1.67 1.79 3iusA1 ARG 256 HG3 0.09 -0.01 0.08 -0.04 1.67 1.79 3iusA1 ARG 256 HD2 -0.12 0.00 0.18 -0.04 3.22 3.23 3iusA1 ARG 256 HD3 -0.06 0.06 0.06 -0.04 3.22 3.23 3iusA1 ILE 257 H 0.16 0.17 -0.21 -0.55 8.25 7.83 3iusA1 ILE 257 HA 0.08 0.14 0.36 -0.75 4.18 4.01 3iusA1 ILE 257 HB 0.04 0.02 0.00 -0.04 1.89 1.92 3iusA1 ILE 257 HG12 0.11 -0.02 0.09 -0.04 1.49 1.63 3iusA1 ILE 257 HG13 0.07 0.06 -0.10 -0.04 1.21 1.20 3iusA1 ILE 257 HG23 0.15 -0.00 -0.03 -0.04 0.93 1.00 3iusA1 ILE 257 HD13 0.09 0.01 0.03 -0.04 0.88 0.97 3iusA1 LYS 258 H 0.07 0.16 -0.36 -0.55 8.42 7.74 3iusA1 LYS 258 HA 0.03 0.28 0.56 -0.75 4.32 4.44 3iusA1 LYS 258 HB2 0.03 0.01 0.24 -0.04 1.87 2.11 3iusA1 LYS 258 HB3 0.02 0.02 0.04 -0.04 1.79 1.83 3iusA1 LYS 258 HG2 0.02 0.12 0.05 -0.04 1.46 1.61 3iusA1 LYS 258 HG3 0.04 0.00 0.06 -0.04 1.46 1.53 3iusA1 LYS 258 HD2 0.02 -0.07 0.00 -0.04 1.69 1.60 3iusA1 LYS 258 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 3iusA1 LYS 258 HE2 0.03 -0.05 0.02 -0.04 2.99 2.94 3iusA1 LYS 258 HE3 0.05 0.03 -0.00 -0.04 2.99 3.03 3iusA1 GLU 259 H 0.05 0.57 0.15 -0.55 8.60 8.83 3iusA1 GLU 259 HA 0.03 0.11 0.35 -0.75 4.29 4.02 3iusA1 GLU 259 HB2 0.05 -0.06 0.07 -0.04 2.09 2.10 3iusA1 GLU 259 HB3 0.03 0.03 0.01 -0.04 1.99 2.01 3iusA1 GLU 259 HG2 0.01 0.03 0.01 -0.04 2.34 2.36 3iusA1 GLU 259 HG3 0.02 -0.02 0.07 -0.04 2.34 2.37 3iusA1 GLU 260 H 0.09 0.41 -0.02 -0.55 8.60 8.54 3iusA1 GLU 260 HA 0.08 0.17 0.76 -0.75 4.29 4.54 3iusA1 GLU 260 HB2 0.23 0.08 0.11 -0.04 2.09 2.46 3iusA1 GLU 260 HB3 0.17 0.07 0.01 -0.04 1.99 2.21 3iusA1 GLU 260 HG2 0.08 0.04 -0.05 -0.04 2.34 2.37 3iusA1 GLU 260 HG3 0.10 -0.17 0.03 -0.04 2.34 2.25 3iusA1 LEU 261 H 0.07 0.08 -0.12 -0.55 8.37 7.84 3iusA1 LEU 261 HA 0.03 0.28 0.61 -0.75 4.35 4.52 3iusA1 LEU 261 HB2 -0.02 0.16 0.14 -0.04 1.64 1.88 3iusA1 LEU 261 HB3 -0.05 0.01 -0.00 -0.04 1.64 1.56 3iusA1 LEU 261 HG -0.09 -0.13 -0.08 -0.04 1.64 1.30 3iusA1 LEU 261 HD13 -0.40 -0.02 -0.08 -0.04 0.93 0.40 3iusA1 LEU 261 HD23 -0.02 0.05 -0.25 -0.04 0.89 0.63 3iusA1 GLY 262 H 0.03 0.16 -0.30 -0.55 8.43 7.77 3iusA1 GLY 262 HA2 0.01 0.08 0.27 -0.51 4.01 3.86 3iusA1 GLY 262 HA3 0.00 0.07 0.37 -0.51 4.01 3.94 3iusA1 VAL 263 H 0.00 0.32 -0.12 -0.55 8.24 7.89 3iusA1 VAL 263 HA -0.02 0.09 0.40 -0.75 4.13 3.84 3iusA1 VAL 263 HB 0.01 0.01 -0.16 -0.04 2.12 1.94 3iusA1 VAL 263 HG13 -0.01 -0.06 -0.36 -0.04 0.97 0.50 3iusA1 VAL 263 HG23 -0.04 0.02 -0.19 -0.04 0.95 0.70 3iusA1 ARG 264 H -0.03 0.24 0.09 -0.55 8.46 8.20 3iusA1 ARG 264 HA -0.01 0.10 0.80 -0.75 4.34 4.47 3iusA1 ARG 264 HB2 -0.02 0.10 -0.06 -0.04 1.90 1.88 3iusA1 ARG 264 HB3 -0.04 -0.00 0.10 -0.04 1.80 1.82 3iusA1 ARG 264 HG2 -0.04 0.05 -0.18 -0.04 1.67 1.46 3iusA1 ARG 264 HG3 -0.02 -0.06 0.02 -0.04 1.67 1.57 3iusA1 ARG 264 HD2 -0.02 0.03 -0.03 -0.04 3.22 3.17 3iusA1 ARG 264 HD3 -0.03 -0.00 -0.03 -0.04 3.22 3.12 3iusA1 LEU 265 H -0.00 0.14 -0.02 -0.55 8.37 7.94 3iusA1 LEU 265 HA -0.02 -0.02 0.25 -0.75 4.35 3.80 3iusA1 LEU 265 HB2 0.01 0.03 0.01 -0.04 1.64 1.65 3iusA1 LEU 265 HB3 0.04 -0.13 -0.24 -0.04 1.64 1.26 3iusA1 LEU 265 HG 0.03 0.07 0.00 -0.04 1.64 1.70 3iusA1 LEU 265 HD13 0.08 0.03 0.04 -0.04 0.93 1.03 3iusA1 LEU 265 HD23 0.05 0.01 -0.11 -0.04 0.89 0.80 3iusA1 LYS 266 H -0.13 0.06 0.15 -0.55 8.42 7.94 3iusA1 LYS 266 HA -0.28 0.20 0.59 -0.75 4.32 4.07 3iusA1 LYS 266 HB2 -0.52 -0.18 0.06 -0.04 1.87 1.19 3iusA1 LYS 266 HB3 -0.94 0.08 0.02 -0.04 1.79 0.91 3iusA1 LYS 266 HG2 -0.24 0.08 0.03 -0.04 1.46 1.28 3iusA1 LYS 266 HG3 -0.17 0.04 0.04 -0.04 1.46 1.32 3iusA1 LYS 266 HD2 -0.12 -0.09 -0.13 -0.04 1.69 1.30 3iusA1 LYS 266 HD3 -0.25 0.00 -0.03 -0.04 1.68 1.36 3iusA1 LYS 266 HE2 -0.08 -0.00 -0.03 -0.04 2.99 2.83 3iusA1 LYS 266 HE3 -0.12 0.03 -0.02 -0.04 2.99 2.83 3iusA1 TYR 267 H -0.05 -0.02 -0.16 -0.55 8.29 7.51 3iusA1 TYR 267 HA 0.00 0.30 0.83 -0.75 4.56 4.94 3iusA1 TYR 267 HB2 0.02 -0.13 0.15 -0.04 3.06 3.06 3iusA1 TYR 267 HB3 0.10 -0.03 0.05 -0.04 2.98 3.05 3iusA1 TYR 267 HD2 -0.28 -0.09 -0.13 -0.04 7.15 6.61 3iusA1 TYR 267 HE2 -0.42 -0.02 -0.03 -0.04 6.85 6.34 3iusA1 PRO 268 HA 0.09 0.01 0.39 -0.51 4.44 4.43 3iusA1 PRO 268 HB2 0.05 0.01 -0.01 -0.04 2.28 2.29 3iusA1 PRO 268 HB3 0.03 0.09 0.08 -0.04 2.02 2.19 3iusA1 PRO 268 HG2 0.04 -0.07 0.03 -0.04 2.03 2.00 3iusA1 PRO 268 HG3 0.01 0.14 0.01 -0.04 2.03 2.15 3iusA1 PRO 268 HD2 0.04 0.24 0.03 -0.04 3.68 3.94 3iusA1 PRO 268 HD3 -0.01 0.34 -0.34 -0.04 3.65 3.59 3iusA1 ASN 269 H 0.14 0.19 -0.28 -0.55 8.53 8.03 3iusA1 ASN 269 HA 0.16 0.16 0.66 -0.75 4.76 4.99 3iusA1 ASN 269 HB2 0.06 -0.00 0.15 -0.04 2.88 3.04 3iusA1 ASN 269 HB3 0.06 0.17 -0.18 -0.04 2.79 2.80 3iusA1 ASN 269 HD21 -0.02 0.08 -0.05 -0.04 7.03 7.00 3iusA1 ASN 269 HD22 0.02 0.08 -0.15 -0.04 7.74 7.64 3iusA1 TYR 270 H 0.31 0.29 0.14 -0.55 8.29 8.48 3iusA1 TYR 270 HA 0.04 0.07 0.29 -0.75 4.56 4.20 3iusA1 TYR 270 HB2 -0.16 0.03 0.05 -0.04 3.06 2.95 3iusA1 TYR 270 HB3 -0.10 0.07 0.09 -0.04 2.98 3.00 3iusA1 TYR 270 HD2 -0.02 0.01 -0.04 -0.04 7.15 7.06 3iusA1 TYR 270 HE2 -0.08 0.10 -0.06 -0.04 6.85 6.77 3iusA1 ARG 271 H -0.69 0.09 -0.21 -0.55 8.46 7.09 3iusA1 ARG 271 HA -0.31 0.14 0.46 -0.75 4.34 3.89 3iusA1 ARG 271 HB2 -0.44 -0.03 0.05 -0.04 1.90 1.43 3iusA1 ARG 271 HB3 -0.37 0.09 -0.03 -0.04 1.80 1.45 3iusA1 ARG 271 HG2 -1.84 0.06 -0.00 -0.04 1.67 -0.15 3iusA1 ARG 271 HG3 -1.75 -0.07 -0.01 -0.04 1.67 -0.21 3iusA1 ARG 271 HD2 -0.56 0.05 -0.02 -0.04 3.22 2.66 3iusA1 ARG 271 HD3 -0.51 0.04 -0.02 -0.04 3.22 2.69 3iusA1 VAL 272 H -0.02 0.08 -0.17 -0.55 8.24 7.58 3iusA1 VAL 272 HA 0.10 0.14 0.51 -0.75 4.13 4.13 3iusA1 VAL 272 HB 0.15 0.19 0.05 -0.04 2.12 2.46 3iusA1 VAL 272 HG13 0.03 0.01 0.00 -0.04 0.97 0.97 3iusA1 VAL 272 HG23 0.12 -0.01 0.05 -0.04 0.95 1.08 3iusA1 GLY 273 H 0.19 0.36 -0.15 -0.55 8.43 8.29 3iusA1 GLY 273 HA2 -0.19 0.09 0.44 -0.51 4.01 3.84 3iusA1 GLY 273 HA3 0.31 0.02 0.24 -0.51 4.01 4.07 3iusA1 LEU 274 H 0.22 0.64 -0.16 -0.55 8.37 8.52 3iusA1 LEU 274 HA 0.34 -0.04 0.43 -0.75 4.35 4.33 3iusA1 LEU 274 HB2 0.32 0.24 0.20 -0.04 1.64 2.37 3iusA1 LEU 274 HB3 0.35 0.04 -0.09 -0.04 1.64 1.90 3iusA1 LEU 274 HG 0.03 -0.06 0.03 -0.04 1.64 1.61 3iusA1 LEU 274 HD13 0.07 -0.00 -0.01 -0.04 0.93 0.95 3iusA1 LEU 274 HD23 0.20 -0.01 -0.06 -0.04 0.89 0.98 3iusA1 GLU 275 H 0.21 0.46 -0.21 -0.55 8.60 8.51 3iusA1 GLU 275 HA 0.08 0.08 0.47 -0.75 4.29 4.16 3iusA1 GLU 275 HB2 0.11 0.06 0.11 -0.04 2.09 2.33 3iusA1 GLU 275 HB3 0.07 -0.01 0.03 -0.04 1.99 2.04 3iusA1 GLU 275 HG2 0.15 -0.03 0.04 -0.04 2.34 2.45 3iusA1 GLU 275 HG3 0.28 0.46 0.19 -0.04 2.34 3.23 3iusA1 ALA 276 H 0.11 0.46 -0.27 -0.55 8.40 8.16 3iusA1 ALA 276 HA 0.06 0.02 0.38 -0.75 4.34 4.04 3iusA1 ALA 276 HB3 0.11 0.06 -0.09 -0.04 1.41 1.45 3iusA1 LEU 277 H 0.11 0.51 -0.14 -0.55 8.37 8.29 3iusA1 LEU 277 HA 0.07 0.00 0.42 -0.75 4.35 4.08 3iusA1 LEU 277 HB2 0.29 0.00 0.17 -0.04 1.64 2.06 3iusA1 LEU 277 HB3 0.33 0.00 -0.07 -0.04 1.64 1.85 3iusA1 LEU 277 HG 0.11 0.00 -0.15 -0.04 1.64 1.56 3iusA1 LEU 277 HD13 0.09 0.04 -0.05 -0.04 0.93 0.96 3iusA1 LEU 277 HD23 0.23 -0.06 -0.10 -0.04 0.89 0.91 3iusA1 GLN 278 H -0.04 0.58 -0.20 -0.55 8.47 8.26 3iusA1 GLN 278 HA -0.72 -0.01 0.37 -0.75 4.36 3.25 3iusA1 GLN 278 HB2 -0.91 0.01 0.11 -0.04 2.15 1.32 3iusA1 GLN 278 HB3 -0.28 0.11 0.07 -0.04 2.02 1.89 3iusA1 GLN 278 HG2 -0.39 0.01 -0.05 -0.04 2.40 1.93 3iusA1 GLN 278 HG3 -1.04 -0.06 0.02 -0.04 2.39 1.26 3iusA1 GLN 278 HE21 -0.10 0.45 -0.21 -0.04 6.97 7.07 3iusA1 GLN 278 HE22 -0.20 -0.07 -0.13 -0.04 7.69 7.25 3iusA1 ALA 279 H -0.07 0.23 -0.43 -0.55 8.40 7.58 3iusA1 ALA 279 HA -0.08 0.14 0.55 -0.75 4.34 4.20 3iusA1 ALA 279 HB3 -0.03 -0.01 0.07 -0.04 1.41 1.40 3iusA1 ASP 280 H -0.04 0.30 -0.53 -0.55 8.40 7.59 3iusA1 ASP 280 HA 0.01 -0.05 0.33 -0.75 4.63 4.16 3iusA1 ASP 280 HB2 -0.02 0.00 -0.06 -0.04 2.71 2.60 3iusA1 ASP 280 HB3 -0.01 0.16 0.15 -0.04 2.70 2.96 3iusA1 ALA 281 H 0.02 0.44 -0.14 -0.55 8.40 8.17 3iusA1 ALA 281 HA 0.02 0.24 0.84 -0.75 4.34 4.68 3iusA1 ALA 281 HB3 0.02 -0.02 -0.02 -0.04 1.41 1.34 3iusA1 GLU 282 H 0.03 0.10 0.12 -0.55 8.60 8.30 3iusA1 GLU 282 HA 0.09 0.17 0.61 -0.75 4.29 4.41 3iusA1 GLU 282 HB2 0.01 0.03 0.07 -0.04 2.09 2.16 3iusA1 GLU 282 HB3 0.00 -0.00 0.05 -0.04 1.99 2.00 3iusA1 GLU 282 HG2 -0.03 0.01 -0.06 -0.04 2.34 2.22 3iusA1 GLU 282 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 3iusA1 THR 283 H 0.03 0.05 -0.01 -0.55 8.28 7.80 3iusA1 THR 283 HA -0.01 0.13 0.09 -0.75 4.39 3.85 3iusA1 THR 283 HB 0.03 0.02 0.03 -0.04 4.32 4.36 3iusA1 THR 283 HG23 0.00 0.01 0.03 -0.04 1.22 1.22