============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TYR 2 0.840 96.865 -0.744 20.019 -99.200 -91.000 PHE 6 1.000 105.430 4.767 28.340 -99.200 -91.000 TYR 16 0.840 99.762 -0.084 31.117 -99.200 -91.000 HIS 29 0.900 107.513 -8.541 24.332 -99.200 -91.000 TRP 41 1.040 100.608 -9.495 22.348 -99.200 -91.000 TRP6 41 1.020 99.910 -11.755 22.366 -99.200 -91.000 HIS 51 0.900 83.380 -10.716 24.059 -99.200 -91.000 TYR 52 0.840 87.701 -11.837 28.932 -99.200 -91.000 PHE 62 1.000 112.806 -8.691 24.899 -99.200 -91.000 TYR 72 0.840 118.461 -6.714 30.728 -99.200 -91.000 HIS 80 0.900 108.871 -5.898 33.829 -99.200 -91.000 HIS 82 0.900 105.614 -9.918 42.528 -99.200 -91.000 PHE 84 1.000 102.168 -4.290 33.615 -99.200 -91.000 PHE 90 1.000 95.804 -5.782 36.511 -99.200 -91.000 HIS 113 0.900 105.775 -14.249 42.590 -99.200 -91.000 TYR 132 0.840 117.759 -9.166 13.080 -99.200 -91.000 PHE 134 1.000 120.600 -6.924 16.003 -99.200 -91.000 HIS 141 0.900 116.184 -13.973 3.898 -99.200 -91.000 PHE 151 1.000 102.949 -13.798 8.581 -99.200 -91.000 TYR 162 0.840 116.128 -2.858 10.359 -99.200 -91.000 TYR 164 0.840 108.962 -0.845 18.757 -99.200 -91.000 TYR 174 0.840 117.837 -9.995 20.692 -99.200 -91.000 TRP 180 1.040 120.991 -15.649 32.640 -99.200 -91.000 TRP6 180 1.020 119.031 -16.965 32.461 -99.200 -91.000 PHE 188 1.000 117.227 -25.552 30.662 -99.200 -91.000 TYR 189 0.840 110.698 -21.799 33.536 -99.200 -91.000 PHE 193 1.000 109.231 -23.182 37.703 -99.200 -91.000 TYR 218 0.840 101.172 -33.665 20.502 -99.200 -91.000 PHE 220 1.000 105.116 -26.421 27.719 -99.200 -91.000 TRP 228 1.040 90.426 -27.313 28.651 -99.200 -91.000 TRP6 228 1.020 90.525 -26.762 30.951 -99.200 -91.000 TYR 230 0.840 92.730 -23.912 18.869 -99.200 -91.000 HIS 234 0.900 97.352 -26.182 6.740 -99.200 -91.000 HIS 237 0.900 108.123 -19.940 18.390 -99.200 -91.000 TRP 238 1.040 106.487 -15.328 16.153 -99.200 -91.000 TRP6 238 1.020 107.563 -13.890 14.612 -99.200 -91.000 HIS 243 0.900 96.873 -19.219 10.745 -99.200 -91.000 PHE 247 1.000 96.402 -16.468 20.808 -99.200 -91.000 PHE 254 1.000 92.104 -21.547 29.080 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j1iA1 ALA 15 HA -0.04 -0.03 0.18 -0.75 4.34 3.71 1j1iA1 ALA 15 HB3 -0.17 -0.03 0.01 -0.04 1.41 1.18 1j1iA1 TYR 16 H -0.41 0.37 0.19 -0.55 8.29 7.88 1j1iA1 TYR 16 HA 0.02 0.17 0.59 -0.75 4.56 4.59 1j1iA1 TYR 16 HB2 0.03 -0.05 -0.07 -0.04 3.06 2.93 1j1iA1 TYR 16 HB3 0.04 0.11 -0.16 -0.04 2.98 2.93 1j1iA1 TYR 16 HD2 0.03 0.06 -0.39 -0.04 7.15 6.81 1j1iA1 TYR 16 HE2 0.04 0.01 -0.06 -0.04 6.85 6.80 1j1iA1 VAL 17 H 0.15 0.66 0.40 -0.55 8.24 8.90 1j1iA1 VAL 17 HA 0.07 0.17 1.07 -0.75 4.13 4.69 1j1iA1 VAL 17 HB 0.03 0.01 0.07 -0.04 2.12 2.19 1j1iA1 VAL 17 HG13 0.01 0.04 0.03 -0.04 0.97 1.02 1j1iA1 VAL 17 HG23 0.02 0.01 -0.08 -0.04 0.95 0.87 1j1iA1 GLU 18 H 0.04 0.14 0.22 -0.55 8.60 8.46 1j1iA1 GLU 18 HA -0.11 0.24 0.95 -0.75 4.29 4.61 1j1iA1 GLU 18 HB2 0.06 -0.05 0.08 -0.04 2.09 2.14 1j1iA1 GLU 18 HB3 0.06 -0.02 0.16 -0.04 1.99 2.15 1j1iA1 GLU 18 HG2 -0.24 0.07 -0.15 -0.04 2.34 1.98 1j1iA1 GLU 18 HG3 -0.18 -0.01 0.04 -0.04 2.34 2.15 1j1iA1 ARG 19 H -0.53 0.70 0.45 -0.55 8.46 8.53 1j1iA1 ARG 19 HA -0.09 0.15 0.89 -0.75 4.34 4.53 1j1iA1 ARG 19 HB2 -0.89 0.02 -0.10 -0.04 1.90 0.89 1j1iA1 ARG 19 HB3 -1.08 0.03 -0.11 -0.04 1.80 0.59 1j1iA1 ARG 19 HG2 -0.05 0.02 -0.05 -0.04 1.67 1.54 1j1iA1 ARG 19 HG3 -0.05 -0.02 0.09 -0.04 1.67 1.66 1j1iA1 ARG 19 HD2 -0.04 0.13 -0.10 -0.04 3.22 3.16 1j1iA1 ARG 19 HD3 -0.12 -0.04 -0.37 -0.04 3.22 2.66 1j1iA1 PHE 20 H 0.15 0.27 0.23 -0.55 8.34 8.43 1j1iA1 PHE 20 HA 0.15 0.39 1.07 -0.75 4.62 5.47 1j1iA1 PHE 20 HB2 0.04 -0.03 0.03 -0.04 3.15 3.16 1j1iA1 PHE 20 HB3 0.08 -0.03 -0.02 -0.04 3.06 3.06 1j1iA1 PHE 20 HD2 0.03 -0.02 -0.24 -0.04 7.28 7.01 1j1iA1 PHE 20 HE2 0.03 0.06 -0.11 -0.04 7.38 7.33 1j1iA1 PHE 20 HZ 0.04 -0.04 -0.06 -0.04 7.32 7.23 1j1iA1 VAL 21 H 0.35 0.51 0.37 -0.55 8.24 8.92 1j1iA1 VAL 21 HA 0.17 0.14 0.72 -0.75 4.13 4.41 1j1iA1 VAL 21 HB 0.26 0.04 -0.25 -0.04 2.12 2.14 1j1iA1 VAL 21 HG13 0.18 0.01 -0.20 -0.04 0.97 0.92 1j1iA1 VAL 21 HG23 -0.04 0.05 -0.13 -0.04 0.95 0.79 1j1iA1 ASN 22 H 0.08 0.23 0.09 -0.55 8.53 8.38 1j1iA1 ASN 22 HA 0.12 0.04 0.51 -0.75 4.76 4.68 1j1iA1 ASN 22 HB2 0.06 0.02 0.04 -0.04 2.88 2.96 1j1iA1 ASN 22 HB3 0.04 0.07 0.16 -0.04 2.79 3.02 1j1iA1 ASN 22 HD21 0.04 0.03 -0.09 -0.04 7.03 6.96 1j1iA1 ASN 22 HD22 0.04 0.04 -0.06 -0.04 7.74 7.72 1j1iA1 ALA 23 H 0.16 0.69 0.07 -0.55 8.40 8.76 1j1iA1 ALA 23 HA 0.03 0.25 0.69 -0.75 4.34 4.56 1j1iA1 ALA 23 HB3 0.17 0.02 -0.03 -0.04 1.41 1.53 1j1iA1 GLY 24 H 0.02 0.36 -0.01 -0.55 8.43 8.25 1j1iA1 GLY 24 HA2 0.03 0.07 0.27 -0.51 4.01 3.86 1j1iA1 GLY 24 HA3 0.05 0.08 0.33 -0.51 4.01 3.96 1j1iA1 GLY 25 H 0.06 0.03 -0.53 -0.55 8.43 7.44 1j1iA1 GLY 25 HA2 0.04 -0.02 0.21 -0.51 4.01 3.73 1j1iA1 GLY 25 HA3 0.04 0.25 0.80 -0.51 4.01 4.59 1j1iA1 VAL 26 H 0.11 0.51 -0.42 -0.55 8.24 7.89 1j1iA1 VAL 26 HA 0.08 0.14 0.93 -0.75 4.13 4.52 1j1iA1 VAL 26 HB 0.25 0.09 0.13 -0.04 2.12 2.56 1j1iA1 VAL 26 HG13 0.00 0.00 -0.09 -0.04 0.97 0.84 1j1iA1 VAL 26 HG23 0.05 0.01 -0.14 -0.04 0.95 0.83 1j1iA1 GLU 27 H 0.10 0.16 0.10 -0.55 8.60 8.41 1j1iA1 GLU 27 HA 0.17 0.09 0.46 -0.75 4.29 4.25 1j1iA1 GLU 27 HB2 0.11 -0.04 0.15 -0.04 2.09 2.27 1j1iA1 GLU 27 HB3 0.20 0.05 -0.08 -0.04 1.99 2.11 1j1iA1 GLU 27 HG2 0.07 0.00 -0.03 -0.04 2.34 2.35 1j1iA1 GLU 27 HG3 0.07 0.02 -0.05 -0.04 2.34 2.34 1j1iA1 THR 28 H 0.28 0.61 0.45 -0.55 8.28 9.07 1j1iA1 THR 28 HA 0.22 0.06 1.06 -0.75 4.39 4.97 1j1iA1 THR 28 HB 0.39 -0.01 0.09 -0.04 4.32 4.75 1j1iA1 THR 28 HG23 0.02 0.03 -0.06 -0.04 1.22 1.17 1j1iA1 ARG 29 H 0.08 0.12 0.18 -0.55 8.46 8.29 1j1iA1 ARG 29 HA -0.51 0.37 1.07 -0.75 4.34 4.51 1j1iA1 ARG 29 HB2 -0.24 0.11 -0.09 -0.04 1.90 1.64 1j1iA1 ARG 29 HB3 -0.07 -0.19 0.06 -0.04 1.80 1.56 1j1iA1 ARG 29 HG2 -0.55 0.20 0.06 -0.04 1.67 1.33 1j1iA1 ARG 29 HG3 -0.53 0.01 -0.01 -0.04 1.67 1.10 1j1iA1 ARG 29 HD2 -0.05 -0.22 0.02 -0.04 3.22 2.93 1j1iA1 ARG 29 HD3 -0.11 -0.03 -0.23 -0.04 3.22 2.81 1j1iA1 TYR 30 H -0.37 0.70 0.40 -0.55 8.29 8.47 1j1iA1 TYR 30 HA -0.11 0.20 0.94 -0.75 4.56 4.84 1j1iA1 TYR 30 HB2 0.04 0.03 -0.14 -0.04 3.06 2.94 1j1iA1 TYR 30 HB3 -0.03 -0.03 -0.25 -0.04 2.98 2.63 1j1iA1 TYR 30 HD2 0.14 0.05 -0.35 -0.04 7.15 6.95 1j1iA1 TYR 30 HE2 0.07 0.02 -0.30 -0.04 6.85 6.59 1j1iA1 LEU 31 H 0.07 0.52 0.36 -0.55 8.37 8.77 1j1iA1 LEU 31 HA -0.05 0.28 0.94 -0.75 4.35 4.77 1j1iA1 LEU 31 HB2 -0.13 -0.07 0.15 -0.04 1.64 1.55 1j1iA1 LEU 31 HB3 -0.25 0.08 -0.09 -0.04 1.64 1.34 1j1iA1 LEU 31 HG -0.19 0.07 -0.14 -0.04 1.64 1.34 1j1iA1 LEU 31 HD13 -0.06 0.02 -0.22 -0.04 0.93 0.63 1j1iA1 LEU 31 HD23 -0.32 -0.04 -0.21 -0.04 0.89 0.29 1j1iA1 GLU 32 H 0.08 0.59 0.37 -0.55 8.60 9.09 1j1iA1 GLU 32 HA 0.13 0.51 1.18 -0.75 4.29 5.36 1j1iA1 GLU 32 HB2 0.33 -0.03 -0.13 -0.04 2.09 2.22 1j1iA1 GLU 32 HB3 0.10 -0.05 0.04 -0.04 1.99 2.05 1j1iA1 GLU 32 HG2 0.11 -0.05 -0.28 -0.04 2.34 2.08 1j1iA1 GLU 32 HG3 0.14 0.12 0.00 -0.04 2.34 2.56 1j1iA1 ALA 33 H 0.10 0.60 0.35 -0.55 8.40 8.91 1j1iA1 ALA 33 HA 0.09 0.01 0.62 -0.75 4.34 4.30 1j1iA1 ALA 33 HB3 0.14 0.00 0.08 -0.04 1.41 1.59 1j1iA1 GLY 34 H 0.05 0.05 0.16 -0.55 8.43 8.15 1j1iA1 GLY 34 HA2 0.02 0.08 0.45 -0.51 4.01 4.04 1j1iA1 GLY 34 HA3 0.04 0.39 0.84 -0.51 4.01 4.77 1j1iA1 LYS 35 H -0.00 0.39 0.03 -0.55 8.42 8.28 1j1iA1 LYS 35 HA 0.03 0.14 0.73 -0.75 4.32 4.46 1j1iA1 LYS 35 HB2 -0.01 0.03 -0.06 -0.04 1.87 1.78 1j1iA1 LYS 35 HB3 -0.00 -0.03 -0.00 -0.04 1.79 1.71 1j1iA1 LYS 35 HG2 0.01 0.01 -0.06 -0.04 1.46 1.39 1j1iA1 LYS 35 HG3 0.01 -0.03 -0.55 -0.04 1.46 0.85 1j1iA1 LYS 35 HD2 0.00 -0.03 -0.07 -0.04 1.69 1.56 1j1iA1 LYS 35 HD3 -0.01 0.00 -0.08 -0.04 1.68 1.55 1j1iA1 LYS 35 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1j1iA1 LYS 35 HE3 -0.01 0.04 -0.07 -0.04 2.99 2.90 1j1iA1 GLY 36 H 0.01 0.13 0.10 -0.55 8.43 8.13 1j1iA1 GLY 36 HA2 -0.03 -0.01 0.28 -0.51 4.01 3.75 1j1iA1 GLY 36 HA3 -0.06 0.31 0.90 -0.51 4.01 4.65 1j1iA1 GLN 37 H -0.01 0.19 0.18 -0.55 8.47 8.29 1j1iA1 GLN 37 HA 0.01 0.07 0.46 -0.75 4.36 4.15 1j1iA1 GLN 37 HB2 0.37 0.01 0.11 -0.04 2.15 2.60 1j1iA1 GLN 37 HB3 0.08 0.08 0.00 -0.04 2.02 2.14 1j1iA1 GLN 37 HG2 0.00 -0.07 0.11 -0.04 2.40 2.39 1j1iA1 GLN 37 HG3 0.06 0.07 0.04 -0.04 2.39 2.52 1j1iA1 GLN 37 HE21 -0.03 -0.03 0.01 -0.04 6.97 6.87 1j1iA1 GLN 37 HE22 -0.02 0.05 -0.00 -0.04 7.69 7.68 1j1iA1 PRO 38 HA -0.06 0.29 0.71 -0.51 4.44 4.88 1j1iA1 PRO 38 HB2 -0.78 -0.01 -0.03 -0.04 2.28 1.42 1j1iA1 PRO 38 HB3 -0.22 0.02 0.09 -0.04 2.02 1.87 1j1iA1 PRO 38 HG2 -0.40 -0.01 0.30 -0.04 2.03 1.87 1j1iA1 PRO 38 HG3 -0.50 0.02 0.07 -0.04 2.03 1.58 1j1iA1 PRO 38 HD2 -0.10 0.09 0.29 -0.04 3.68 3.92 1j1iA1 PRO 38 HD3 -0.06 0.12 0.26 -0.04 3.65 3.92 1j1iA1 VAL 39 H -0.09 0.73 0.32 -0.55 8.24 8.66 1j1iA1 VAL 39 HA -0.20 0.13 0.94 -0.75 4.13 4.25 1j1iA1 VAL 39 HB -0.15 -0.04 -0.02 -0.04 2.12 1.87 1j1iA1 VAL 39 HG13 -0.23 -0.03 -0.31 -0.04 0.97 0.35 1j1iA1 VAL 39 HG23 -0.40 0.03 -0.28 -0.04 0.95 0.26 1j1iA1 ILE 40 H -0.16 0.79 0.32 -0.55 8.25 8.64 1j1iA1 ILE 40 HA -0.10 0.36 1.09 -0.75 4.18 4.77 1j1iA1 ILE 40 HB -0.07 -0.01 0.18 -0.04 1.89 1.95 1j1iA1 ILE 40 HG12 0.12 0.01 -0.08 -0.04 1.49 1.50 1j1iA1 ILE 40 HG13 -0.13 0.01 -0.13 -0.04 1.21 0.93 1j1iA1 ILE 40 HG23 -0.04 -0.02 -0.15 -0.04 0.93 0.68 1j1iA1 ILE 40 HD13 0.20 -0.00 -0.09 -0.04 0.88 0.95 1j1iA1 LEU 41 H -0.30 0.58 0.37 -0.55 8.37 8.48 1j1iA1 LEU 41 HA -0.58 0.26 0.93 -0.75 4.35 4.20 1j1iA1 LEU 41 HB2 -1.08 -0.12 0.09 -0.04 1.64 0.48 1j1iA1 LEU 41 HB3 -2.81 -0.04 -0.05 -0.04 1.64 -1.30 1j1iA1 LEU 41 HG -0.48 0.07 -0.21 -0.04 1.64 0.98 1j1iA1 LEU 41 HD13 -0.61 -0.01 -0.15 -0.04 0.93 0.11 1j1iA1 LEU 41 HD23 -0.59 0.02 -0.26 -0.04 0.89 0.02 1j1iA1 ILE 42 H -0.08 0.89 0.43 -0.55 8.25 8.95 1j1iA1 ILE 42 HA -0.04 0.21 1.05 -0.75 4.18 4.65 1j1iA1 ILE 42 HB -0.02 -0.13 0.13 -0.04 1.89 1.83 1j1iA1 ILE 42 HG12 -0.08 0.08 -0.24 -0.04 1.49 1.21 1j1iA1 ILE 42 HG13 -0.05 0.01 -0.11 -0.04 1.21 1.02 1j1iA1 ILE 42 HG23 -0.19 0.05 0.01 -0.04 0.93 0.75 1j1iA1 ILE 42 HD13 -0.11 0.05 -0.24 -0.04 0.88 0.53 1j1iA1 HIS 43 H 0.10 0.20 0.09 -0.55 8.41 8.26 1j1iA1 HIS 43 HA -0.04 0.02 0.36 -0.75 4.63 4.22 1j1iA1 HIS 43 HB2 -0.27 -0.00 -0.03 -0.04 3.26 2.92 1j1iA1 HIS 43 HB3 0.00 -0.03 -0.20 -0.04 3.20 2.92 1j1iA1 HIS 43 HD2 -0.03 0.17 0.04 -0.04 6.97 7.10 1j1iA1 HIS 43 HE1 -1.01 0.07 -0.11 -0.04 7.75 6.66 1j1iA1 GLY 44 H -0.22 0.06 0.12 -0.55 8.43 7.85 1j1iA1 GLY 44 HA2 -0.09 0.06 0.70 -0.51 4.01 4.17 1j1iA1 GLY 44 HA3 -0.08 0.01 0.33 -0.51 4.01 3.76 1j1iA1 GLY 45 H 0.08 -0.11 0.19 -0.55 8.43 8.05 1j1iA1 GLY 45 HA2 -0.01 0.22 0.53 -0.51 4.01 4.24 1j1iA1 GLY 45 HA3 0.19 -0.03 0.39 -0.51 4.01 4.06 1j1iA1 GLY 46 H 0.54 0.10 0.07 -0.55 8.43 8.59 1j1iA1 GLY 46 HA2 0.23 0.01 0.38 -0.51 4.01 4.11 1j1iA1 GLY 46 HA3 0.13 0.21 0.73 -0.51 4.01 4.57 1j1iA1 ALA 47 H -0.46 0.12 0.12 -0.55 8.40 7.63 1j1iA1 ALA 47 HA -0.80 0.07 0.46 -0.75 4.34 3.32 1j1iA1 ALA 47 HB3 -0.66 0.03 0.10 -0.04 1.41 0.84 1j1iA1 GLY 48 H -0.13 0.20 0.12 -0.55 8.43 8.08 1j1iA1 GLY 48 HA2 0.03 -0.03 0.06 -0.51 4.01 3.56 1j1iA1 GLY 48 HA3 -0.01 0.23 0.48 -0.51 4.01 4.19 1j1iA1 ALA 49 H 0.01 0.43 -0.36 -0.55 8.40 7.93 1j1iA1 ALA 49 HA -0.25 -0.02 0.49 -0.75 4.34 3.81 1j1iA1 ALA 49 HB3 -0.04 -0.01 -0.12 -0.04 1.41 1.20 1j1iA1 GLU 50 H -0.42 0.21 0.23 -0.55 8.60 8.08 1j1iA1 GLU 50 HA -1.20 0.15 0.43 -0.75 4.29 2.92 1j1iA1 GLU 50 HB2 -0.46 -0.14 0.15 -0.04 2.09 1.60 1j1iA1 GLU 50 HB3 -0.51 0.13 0.01 -0.04 1.99 1.58 1j1iA1 GLU 50 HG2 -1.90 0.06 -0.08 -0.04 2.34 0.39 1j1iA1 GLU 50 HG3 -0.72 0.24 -0.19 -0.04 2.34 1.63 1j1iA1 SER 51 H -0.20 0.21 0.05 -0.55 8.46 7.97 1j1iA1 SER 51 HA 0.22 0.06 0.27 -0.75 4.49 4.28 1j1iA1 SER 51 HB2 -0.04 -0.01 0.00 -0.04 3.95 3.86 1j1iA1 SER 51 HB3 0.06 0.06 -0.10 -0.04 3.93 3.90 1j1iA1 GLU 52 H -0.12 0.11 -0.12 -0.55 8.60 7.92 1j1iA1 GLU 52 HA -0.08 0.14 0.39 -0.75 4.29 3.98 1j1iA1 GLU 52 HB2 0.03 0.04 0.05 -0.04 2.09 2.17 1j1iA1 GLU 52 HB3 0.04 -0.04 0.05 -0.04 1.99 2.00 1j1iA1 GLU 52 HG2 0.11 -0.01 -0.18 -0.04 2.34 2.22 1j1iA1 GLU 52 HG3 0.18 0.04 -0.00 -0.04 2.34 2.51 1j1iA1 GLY 53 H -0.14 0.09 -0.13 -0.55 8.43 7.70 1j1iA1 GLY 53 HA2 -0.08 0.07 0.37 -0.51 4.01 3.86 1j1iA1 GLY 53 HA3 -0.16 0.06 0.28 -0.51 4.01 3.68 1j1iA1 ASN 54 H -0.33 0.30 -0.29 -0.55 8.53 7.67 1j1iA1 ASN 54 HA -0.69 0.10 0.56 -0.75 4.76 3.98 1j1iA1 ASN 54 HB2 -0.57 0.13 0.05 -0.04 2.88 2.45 1j1iA1 ASN 54 HB3 -1.81 -0.01 -0.13 -0.04 2.79 0.80 1j1iA1 ASN 54 HD21 -0.69 0.04 -0.03 -0.04 7.03 6.30 1j1iA1 ASN 54 HD22 -0.58 -0.06 -0.17 -0.04 7.74 6.89 1j1iA1 TRP 55 H -0.10 0.50 -0.09 -0.55 7.97 7.73 1j1iA1 TRP 55 HA -0.09 0.23 0.99 -0.75 4.62 5.01 1j1iA1 TRP 55 HB2 -0.13 0.12 -0.01 -0.04 3.23 3.17 1j1iA1 TRP 55 HB3 -0.06 -0.06 0.06 -0.04 3.23 3.12 1j1iA1 TRP 55 HD1 -0.11 0.05 -0.02 -0.04 7.22 7.11 1j1iA1 TRP 55 HE1 -0.07 -0.08 -0.45 -0.04 10.20 9.56 1j1iA1 TRP 55 HE3 -0.05 -0.02 -0.09 -0.04 7.59 7.39 1j1iA1 TRP 55 HZ2 -0.13 0.18 -0.32 -0.04 7.44 7.14 1j1iA1 TRP 55 HZ3 -0.30 -0.01 -0.15 -0.04 7.13 6.63 1j1iA1 TRP 55 HH2 -0.16 -0.02 -0.27 -0.04 7.19 6.70 1j1iA1 ARG 56 H 0.00 0.43 -0.05 -0.55 8.46 8.29 1j1iA1 ARG 56 HA 0.13 0.03 0.35 -0.75 4.34 4.10 1j1iA1 ARG 56 HB2 0.05 0.29 0.17 -0.04 1.90 2.37 1j1iA1 ARG 56 HB3 0.07 -0.08 0.08 -0.04 1.80 1.83 1j1iA1 ARG 56 HG2 0.14 0.01 -0.11 -0.04 1.67 1.67 1j1iA1 ARG 56 HG3 0.28 -0.00 0.03 -0.04 1.67 1.93 1j1iA1 ARG 56 HD2 0.09 0.00 -0.07 -0.04 3.22 3.20 1j1iA1 ARG 56 HD3 0.08 -0.03 -0.04 -0.04 3.22 3.18 1j1iA1 ASN 57 H 0.08 0.13 -0.17 -0.55 8.53 8.03 1j1iA1 ASN 57 HA 0.12 0.17 0.57 -0.75 4.76 4.86 1j1iA1 ASN 57 HB2 0.09 0.07 0.04 -0.04 2.88 3.03 1j1iA1 ASN 57 HB3 0.10 -0.02 0.11 -0.04 2.79 2.94 1j1iA1 ASN 57 HD21 0.06 -0.03 0.01 -0.04 7.03 7.03 1j1iA1 ASN 57 HD22 0.06 0.08 0.04 -0.04 7.74 7.89 1j1iA1 VAL 58 H 0.19 0.32 -0.36 -0.55 8.24 7.84 1j1iA1 VAL 58 HA 0.20 0.13 0.78 -0.75 4.13 4.49 1j1iA1 VAL 58 HB 0.46 0.03 0.09 -0.04 2.12 2.66 1j1iA1 VAL 58 HG13 0.38 -0.01 -0.15 -0.04 0.97 1.15 1j1iA1 VAL 58 HG23 0.29 -0.01 -0.01 -0.04 0.95 1.18 1j1iA1 ILE 59 H 0.18 0.56 0.03 -0.55 8.25 8.47 1j1iA1 ILE 59 HA 0.07 -0.02 0.24 -0.75 4.18 3.71 1j1iA1 ILE 59 HB 0.16 0.14 0.02 -0.04 1.89 2.17 1j1iA1 ILE 59 HG12 -0.05 -0.05 -0.09 -0.04 1.49 1.26 1j1iA1 ILE 59 HG13 0.11 0.13 0.00 -0.04 1.21 1.41 1j1iA1 ILE 59 HG23 0.10 0.00 -0.23 -0.04 0.93 0.76 1j1iA1 ILE 59 HD13 -0.32 -0.02 -0.19 -0.04 0.88 0.31 1j1iA1 PRO 60 HA 0.09 0.11 0.34 -0.51 4.44 4.47 1j1iA1 PRO 60 HB2 0.08 0.00 -0.05 -0.04 2.28 2.28 1j1iA1 PRO 60 HB3 0.07 0.03 0.02 -0.04 2.02 2.10 1j1iA1 PRO 60 HG2 0.12 0.02 0.03 -0.04 2.03 2.16 1j1iA1 PRO 60 HG3 0.16 0.05 0.02 -0.04 2.03 2.23 1j1iA1 PRO 60 HD2 0.14 0.07 -0.57 -0.04 3.68 3.27 1j1iA1 PRO 60 HD3 0.19 0.22 0.02 -0.04 3.65 4.03 1j1iA1 ILE 61 H 0.10 0.22 -0.34 -0.55 8.25 7.68 1j1iA1 ILE 61 HA 0.06 0.05 0.38 -0.75 4.18 3.91 1j1iA1 ILE 61 HB 0.12 0.09 0.12 -0.04 1.89 2.18 1j1iA1 ILE 61 HG12 0.08 -0.03 0.00 -0.04 1.49 1.50 1j1iA1 ILE 61 HG13 0.10 0.02 0.03 -0.04 1.21 1.32 1j1iA1 ILE 61 HG23 0.10 -0.01 -0.14 -0.04 0.93 0.83 1j1iA1 ILE 61 HD13 0.12 -0.02 -0.01 -0.04 0.88 0.93 1j1iA1 LEU 62 H 0.10 0.48 -0.06 -0.55 8.37 8.34 1j1iA1 LEU 62 HA 0.16 0.05 0.39 -0.75 4.35 4.20 1j1iA1 LEU 62 HB2 0.05 0.06 0.01 -0.04 1.64 1.72 1j1iA1 LEU 62 HB3 0.06 -0.01 -0.08 -0.04 1.64 1.57 1j1iA1 LEU 62 HG 0.11 0.07 -0.01 -0.04 1.64 1.77 1j1iA1 LEU 62 HD13 -0.00 -0.03 -0.16 -0.04 0.93 0.70 1j1iA1 LEU 62 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.79 1j1iA1 ALA 63 H 0.07 0.65 -0.19 -0.55 8.40 8.38 1j1iA1 ALA 63 HA 0.06 0.27 0.41 -0.75 4.34 4.33 1j1iA1 ALA 63 HB3 0.05 -0.03 -0.04 -0.04 1.41 1.35 1j1iA1 ARG 64 H -0.05 0.35 -0.67 -0.55 8.46 7.55 1j1iA1 ARG 64 HA -0.16 0.01 0.53 -0.75 4.34 3.96 1j1iA1 ARG 64 HB2 -0.18 0.23 0.16 -0.04 1.90 2.07 1j1iA1 ARG 64 HB3 -0.81 -0.04 -0.02 -0.04 1.80 0.90 1j1iA1 ARG 64 HG2 -0.17 -0.07 0.05 -0.04 1.67 1.44 1j1iA1 ARG 64 HG3 -0.16 -0.03 0.11 -0.04 1.67 1.55 1j1iA1 ARG 64 HD2 -0.04 -0.09 0.00 -0.04 3.22 3.05 1j1iA1 ARG 64 HD3 -0.05 0.11 0.00 -0.04 3.22 3.24 1j1iA1 HIS 65 H -0.02 0.44 -0.14 -0.55 8.41 8.14 1j1iA1 HIS 65 HA -0.18 0.16 0.97 -0.75 4.63 4.83 1j1iA1 HIS 65 HB2 -0.05 0.03 0.01 -0.04 3.26 3.20 1j1iA1 HIS 65 HB3 -0.43 -0.03 0.09 -0.04 3.20 2.78 1j1iA1 HIS 65 HD2 0.04 0.03 -0.05 -0.04 6.97 6.95 1j1iA1 HIS 65 HE1 -0.03 -0.05 -0.04 -0.04 7.75 7.58 1j1iA1 TYR 66 H 0.10 0.26 0.18 -0.55 8.29 8.28 1j1iA1 TYR 66 HA -0.00 0.15 0.74 -0.75 4.56 4.69 1j1iA1 TYR 66 HB2 -0.02 -0.11 -0.23 -0.04 3.06 2.67 1j1iA1 TYR 66 HB3 -0.04 0.25 -0.05 -0.04 2.98 3.09 1j1iA1 TYR 66 HD2 -0.01 0.03 -0.10 -0.04 7.15 7.02 1j1iA1 TYR 66 HE2 -0.07 -0.02 -0.09 -0.04 6.85 6.64 1j1iA1 ARG 67 H 0.12 0.57 -0.36 -0.55 8.46 8.24 1j1iA1 ARG 67 HA 0.07 0.13 0.19 -0.75 4.34 3.97 1j1iA1 ARG 67 HB2 0.06 -0.05 -0.22 -0.04 1.90 1.64 1j1iA1 ARG 67 HB3 0.06 -0.06 -0.12 -0.04 1.80 1.63 1j1iA1 ARG 67 HG2 0.11 -0.04 -0.32 -0.04 1.67 1.38 1j1iA1 ARG 67 HG3 0.08 0.14 -0.12 -0.04 1.67 1.73 1j1iA1 ARG 67 HD2 0.10 -0.01 -0.02 -0.04 3.22 3.25 1j1iA1 ARG 67 HD3 0.18 -0.03 -0.07 -0.04 3.22 3.25 1j1iA1 VAL 68 H 0.06 0.87 0.32 -0.55 8.24 8.94 1j1iA1 VAL 68 HA -0.02 0.18 0.78 -0.75 4.13 4.32 1j1iA1 VAL 68 HB 0.03 -0.00 0.14 -0.04 2.12 2.25 1j1iA1 VAL 68 HG13 -0.09 -0.05 -0.19 -0.04 0.97 0.60 1j1iA1 VAL 68 HG23 0.04 0.05 -0.23 -0.04 0.95 0.77 1j1iA1 ILE 69 H -0.05 0.76 0.36 -0.55 8.25 8.77 1j1iA1 ILE 69 HA 0.14 0.36 1.05 -0.75 4.18 4.97 1j1iA1 ILE 69 HB 0.10 -0.00 0.08 -0.04 1.89 2.03 1j1iA1 ILE 69 HG12 0.12 0.02 -0.56 -0.04 1.49 1.03 1j1iA1 ILE 69 HG13 0.26 0.00 -0.18 -0.04 1.21 1.26 1j1iA1 ILE 69 HG23 0.21 -0.03 -0.21 -0.04 0.93 0.86 1j1iA1 ILE 69 HD13 0.20 0.02 -0.12 -0.04 0.88 0.94 1j1iA1 ALA 70 H 0.01 0.65 0.28 -0.55 8.40 8.79 1j1iA1 ALA 70 HA -0.23 0.18 0.97 -0.75 4.34 4.51 1j1iA1 ALA 70 HB3 -0.11 -0.04 0.08 -0.04 1.41 1.30 1j1iA1 MET 71 H -0.13 0.51 0.29 -0.55 8.47 8.60 1j1iA1 MET 71 HA -0.13 0.18 0.94 -0.75 4.52 4.76 1j1iA1 MET 71 HB2 -0.74 0.03 -0.08 -0.04 2.15 1.31 1j1iA1 MET 71 HB3 -0.35 -0.00 0.05 -0.04 2.03 1.68 1j1iA1 MET 71 HG2 -0.33 0.16 -0.37 -0.04 2.63 2.05 1j1iA1 MET 71 HG3 -1.39 -0.00 -0.12 -0.04 2.56 1.01 1j1iA1 MET 71 HE3 -0.05 -0.04 -0.29 -0.04 2.10 1.69 1j1iA1 ASP 72 H -0.03 0.65 0.36 -0.55 8.40 8.83 1j1iA1 ASP 72 HA 0.29 -0.08 0.67 -0.75 4.63 4.77 1j1iA1 ASP 72 HB2 0.04 0.06 0.30 -0.04 2.71 3.07 1j1iA1 ASP 72 HB3 0.11 0.25 -0.01 -0.04 2.70 3.01 1j1iA1 MET 73 H 0.46 0.05 0.11 -0.55 8.47 8.54 1j1iA1 MET 73 HA 0.14 0.10 0.40 -0.75 4.52 4.41 1j1iA1 MET 73 HB2 -0.18 -0.01 -0.02 -0.04 2.15 1.89 1j1iA1 MET 73 HB3 0.03 0.04 0.02 -0.04 2.03 2.08 1j1iA1 MET 73 HG2 -0.11 0.04 -0.02 -0.04 2.63 2.50 1j1iA1 MET 73 HG3 -0.53 -0.02 0.02 -0.04 2.56 1.99 1j1iA1 MET 73 HE3 -0.77 -0.03 -0.21 -0.04 2.10 1.05 1j1iA1 LEU 74 H -0.04 0.08 0.12 -0.55 8.37 7.99 1j1iA1 LEU 74 HA -0.23 0.11 0.40 -0.75 4.35 3.87 1j1iA1 LEU 74 HB2 -0.47 0.02 0.11 -0.04 1.64 1.26 1j1iA1 LEU 74 HB3 0.02 -0.09 0.09 -0.04 1.64 1.62 1j1iA1 LEU 74 HG 0.12 0.03 -0.27 -0.04 1.64 1.49 1j1iA1 LEU 74 HD13 -0.13 0.04 -0.02 -0.04 0.93 0.78 1j1iA1 LEU 74 HD23 -0.12 -0.00 -0.16 -0.04 0.89 0.57 1j1iA1 GLY 75 H 0.12 0.49 0.14 -0.55 8.43 8.62 1j1iA1 GLY 75 HA2 0.10 0.01 0.31 -0.51 4.01 3.92 1j1iA1 GLY 75 HA3 0.07 0.03 0.49 -0.51 4.01 4.09 1j1iA1 PHE 76 H 0.33 0.59 -0.30 -0.55 8.34 8.41 1j1iA1 PHE 76 HA 0.02 0.20 0.97 -0.75 4.62 5.06 1j1iA1 PHE 76 HB2 0.19 -0.05 -0.04 -0.04 3.15 3.21 1j1iA1 PHE 76 HB3 -0.10 0.09 0.11 -0.04 3.06 3.11 1j1iA1 PHE 76 HD2 0.06 0.20 -0.19 -0.04 7.28 7.31 1j1iA1 PHE 76 HE2 0.14 0.01 -0.08 -0.04 7.38 7.41 1j1iA1 PHE 76 HZ 0.19 -0.12 -0.04 -0.04 7.32 7.31 1j1iA1 GLY 77 H 0.01 0.19 0.09 -0.55 8.43 8.17 1j1iA1 GLY 77 HA2 -0.21 0.03 0.30 -0.51 4.01 3.62 1j1iA1 GLY 77 HA3 -0.15 -0.17 0.42 -0.51 4.01 3.60 1j1iA1 LYS 78 H 0.03 0.01 0.23 -0.55 8.42 8.14 1j1iA1 LYS 78 HA 0.16 0.23 0.83 -0.75 4.32 4.79 1j1iA1 LYS 78 HB2 0.11 -0.05 0.07 -0.04 1.87 1.96 1j1iA1 LYS 78 HB3 0.35 0.03 0.12 -0.04 1.79 2.26 1j1iA1 LYS 78 HG2 0.25 0.07 -0.08 -0.04 1.46 1.66 1j1iA1 LYS 78 HG3 0.23 -0.12 -0.09 -0.04 1.46 1.44 1j1iA1 LYS 78 HD2 0.19 -0.01 -0.02 -0.04 1.69 1.81 1j1iA1 LYS 78 HD3 0.33 0.04 -0.02 -0.04 1.68 1.99 1j1iA1 LYS 78 HE2 0.19 0.02 -0.04 -0.04 2.99 3.12 1j1iA1 LYS 78 HE3 0.28 -0.06 -0.04 -0.04 2.99 3.13 1j1iA1 THR 79 H 0.10 0.32 0.08 -0.55 8.28 8.23 1j1iA1 THR 79 HA 0.16 -0.02 0.61 -0.75 4.39 4.39 1j1iA1 THR 79 HB 0.11 0.24 0.03 -0.04 4.32 4.67 1j1iA1 THR 79 HG23 -0.00 0.04 -0.09 -0.04 1.22 1.13 1j1iA1 ALA 80 H 0.12 0.61 0.26 -0.55 8.40 8.84 1j1iA1 ALA 80 HA 0.09 0.03 0.33 -0.75 4.34 4.03 1j1iA1 ALA 80 HB3 0.07 -0.03 0.13 -0.04 1.41 1.54 1j1iA1 LYS 81 H 0.07 0.11 0.02 -0.55 8.42 8.06 1j1iA1 LYS 81 HA 0.20 0.15 0.86 -0.75 4.32 4.78 1j1iA1 LYS 81 HB2 0.06 -0.07 0.14 -0.04 1.87 1.96 1j1iA1 LYS 81 HB3 0.08 0.02 0.12 -0.04 1.79 1.98 1j1iA1 LYS 81 HG2 0.05 -0.06 -0.20 -0.04 1.46 1.21 1j1iA1 LYS 81 HG3 0.07 0.12 -0.42 -0.04 1.46 1.18 1j1iA1 LYS 81 HD2 0.03 -0.15 -0.26 -0.04 1.69 1.27 1j1iA1 LYS 81 HD3 -0.02 0.09 -0.20 -0.04 1.68 1.51 1j1iA1 LYS 81 HE2 0.02 -0.18 -0.17 -0.04 2.99 2.62 1j1iA1 LYS 81 HE3 -0.01 0.15 -0.50 -0.04 2.99 2.59 1j1iA1 PRO 82 HA 0.04 0.06 0.48 -0.51 4.44 4.51 1j1iA1 PRO 82 HB2 -0.03 0.05 -0.10 -0.04 2.28 2.16 1j1iA1 PRO 82 HB3 0.00 0.03 0.03 -0.04 2.02 2.04 1j1iA1 PRO 82 HG2 -0.15 -0.00 -0.11 -0.04 2.03 1.73 1j1iA1 PRO 82 HG3 -0.05 0.07 -0.07 -0.04 2.03 1.93 1j1iA1 PRO 82 HD2 0.05 0.18 -0.05 -0.04 3.68 3.82 1j1iA1 PRO 82 HD3 0.03 0.04 -0.24 -0.04 3.65 3.43 1j1iA1 ASP 83 H 0.02 0.12 0.09 -0.55 8.40 8.09 1j1iA1 ASP 83 HA 0.08 0.15 0.60 -0.75 4.63 4.71 1j1iA1 ASP 83 HB2 0.03 0.01 0.12 -0.04 2.71 2.83 1j1iA1 ASP 83 HB3 0.02 -0.03 0.23 -0.04 2.70 2.88 1j1iA1 ILE 84 H -0.03 0.45 0.10 -0.55 8.25 8.23 1j1iA1 ILE 84 HA -0.06 0.17 0.75 -0.75 4.18 4.29 1j1iA1 ILE 84 HB -0.18 -0.06 0.05 -0.04 1.89 1.66 1j1iA1 ILE 84 HG12 -0.60 0.12 -0.24 -0.04 1.49 0.74 1j1iA1 ILE 84 HG13 -0.72 -0.02 -0.76 -0.04 1.21 -0.32 1j1iA1 ILE 84 HG23 -0.10 -0.01 -0.39 -0.04 0.93 0.38 1j1iA1 ILE 84 HD13 -0.38 -0.01 -0.14 -0.04 0.88 0.30 1j1iA1 GLU 85 H -0.10 0.15 0.10 -0.55 8.60 8.20 1j1iA1 GLU 85 HA 0.05 0.13 0.63 -0.75 4.29 4.35 1j1iA1 GLU 85 HB2 0.01 0.04 0.07 -0.04 2.09 2.17 1j1iA1 GLU 85 HB3 -0.07 -0.03 0.15 -0.04 1.99 1.99 1j1iA1 GLU 85 HG2 -0.12 -0.07 -0.32 -0.04 2.34 1.79 1j1iA1 GLU 85 HG3 0.12 0.05 -0.03 -0.04 2.34 2.44 1j1iA1 TYR 86 H 0.22 0.23 0.05 -0.55 8.29 8.25 1j1iA1 TYR 86 HA -0.14 0.09 0.60 -0.75 4.56 4.35 1j1iA1 TYR 86 HB2 -0.01 0.02 -0.00 -0.04 3.06 3.02 1j1iA1 TYR 86 HB3 -0.04 -0.00 0.03 -0.04 2.98 2.92 1j1iA1 TYR 86 HD2 -0.01 0.02 -0.05 -0.04 7.15 7.07 1j1iA1 TYR 86 HE2 -0.02 0.00 -0.08 -0.04 6.85 6.71 1j1iA1 THR 87 H -0.40 0.25 0.12 -0.55 8.28 7.71 1j1iA1 THR 87 HA -2.29 0.26 0.77 -0.75 4.39 2.38 1j1iA1 THR 87 HB -1.07 -0.02 0.13 -0.04 4.32 3.32 1j1iA1 THR 87 HG23 -0.58 0.07 -0.14 -0.04 1.22 0.54 1j1iA1 GLN 88 H -1.69 0.26 0.15 -0.55 8.47 6.64 1j1iA1 GLN 88 HA -0.16 0.10 0.41 -0.75 4.36 3.96 1j1iA1 GLN 88 HB2 0.06 0.05 0.10 -0.04 2.15 2.32 1j1iA1 GLN 88 HB3 -0.02 0.03 0.10 -0.04 2.02 2.09 1j1iA1 GLN 88 HG2 0.00 0.07 -0.09 -0.04 2.40 2.34 1j1iA1 GLN 88 HG3 0.13 0.01 -0.18 -0.04 2.39 2.31 1j1iA1 GLN 88 HE21 0.12 -0.01 -0.23 -0.04 6.97 6.81 1j1iA1 GLN 88 HE22 0.26 0.09 -0.21 -0.04 7.69 7.78 1j1iA1 ASP 89 H -0.30 0.09 -0.14 -0.55 8.40 7.50 1j1iA1 ASP 89 HA -0.02 0.12 0.35 -0.75 4.63 4.33 1j1iA1 ASP 89 HB2 -0.12 -0.01 0.01 -0.04 2.71 2.54 1j1iA1 ASP 89 HB3 -0.04 0.09 0.02 -0.04 2.70 2.73 1j1iA1 ARG 90 H -0.23 0.07 -0.39 -0.55 8.46 7.35 1j1iA1 ARG 90 HA -0.06 0.09 0.41 -0.75 4.34 4.02 1j1iA1 ARG 90 HB2 -0.21 -0.09 0.16 -0.04 1.90 1.71 1j1iA1 ARG 90 HB3 -0.17 0.11 0.07 -0.04 1.80 1.77 1j1iA1 ARG 90 HG2 -0.23 0.09 0.01 -0.04 1.67 1.50 1j1iA1 ARG 90 HG3 -0.12 -0.01 -0.04 -0.04 1.67 1.45 1j1iA1 ARG 90 HD2 -0.05 -0.03 0.06 -0.04 3.22 3.15 1j1iA1 ARG 90 HD3 -0.10 -0.03 0.01 -0.04 3.22 3.06 1j1iA1 ARG 91 H -0.07 0.36 -0.17 -0.55 8.46 8.03 1j1iA1 ARG 91 HA 0.09 0.02 0.50 -0.75 4.34 4.20 1j1iA1 ARG 91 HB2 0.02 0.08 0.14 -0.04 1.90 2.10 1j1iA1 ARG 91 HB3 0.06 -0.03 -0.02 -0.04 1.80 1.77 1j1iA1 ARG 91 HG2 0.11 -0.03 0.02 -0.04 1.67 1.73 1j1iA1 ARG 91 HG3 0.06 0.06 -0.04 -0.04 1.67 1.71 1j1iA1 ARG 91 HD2 0.03 -0.03 -0.07 -0.04 3.22 3.11 1j1iA1 ARG 91 HD3 0.18 0.06 -0.08 -0.04 3.22 3.34 1j1iA1 ILE 92 H 0.04 0.50 -0.17 -0.55 8.25 8.07 1j1iA1 ILE 92 HA 0.11 0.06 0.42 -0.75 4.18 4.02 1j1iA1 ILE 92 HB 0.07 0.10 0.14 -0.04 1.89 2.17 1j1iA1 ILE 92 HG12 0.15 0.02 0.05 -0.04 1.49 1.67 1j1iA1 ILE 92 HG13 0.11 0.10 0.05 -0.04 1.21 1.43 1j1iA1 ILE 92 HG23 0.16 0.00 -0.25 -0.04 0.93 0.80 1j1iA1 ILE 92 HD13 0.15 -0.02 -0.09 -0.04 0.88 0.88 1j1iA1 ARG 93 H 0.06 0.53 -0.11 -0.55 8.46 8.39 1j1iA1 ARG 93 HA 0.06 0.04 0.36 -0.75 4.34 4.04 1j1iA1 ARG 93 HB2 0.02 0.03 0.10 -0.04 1.90 2.01 1j1iA1 ARG 93 HB3 0.04 0.07 0.12 -0.04 1.80 1.99 1j1iA1 ARG 93 HG2 0.04 -0.03 -0.14 -0.04 1.67 1.51 1j1iA1 ARG 93 HG3 -0.04 -0.00 0.02 -0.04 1.67 1.60 1j1iA1 ARG 93 HD2 0.02 0.01 -0.06 -0.04 3.22 3.16 1j1iA1 ARG 93 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 1j1iA1 HIS 94 H 0.16 0.47 -0.29 -0.55 8.41 8.20 1j1iA1 HIS 94 HA 0.07 0.05 0.38 -0.75 4.63 4.38 1j1iA1 HIS 94 HB2 0.03 0.04 0.13 -0.04 3.26 3.42 1j1iA1 HIS 94 HB3 0.04 0.08 0.22 -0.04 3.20 3.49 1j1iA1 HIS 94 HD2 0.08 0.07 0.04 -0.04 6.97 7.11 1j1iA1 HIS 94 HE1 -0.06 0.23 -0.03 -0.04 7.75 7.84 1j1iA1 LEU 95 H 0.09 0.56 -0.13 -0.55 8.37 8.35 1j1iA1 LEU 95 HA -0.13 -0.02 0.37 -0.75 4.35 3.82 1j1iA1 LEU 95 HB2 0.03 -0.05 0.06 -0.04 1.64 1.64 1j1iA1 LEU 95 HB3 0.08 0.15 0.12 -0.04 1.64 1.95 1j1iA1 LEU 95 HG 0.06 0.04 -0.23 -0.04 1.64 1.47 1j1iA1 LEU 95 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 1j1iA1 LEU 95 HD23 0.04 0.01 -0.17 -0.04 0.89 0.72 1j1iA1 HIS 96 H 0.14 0.52 -0.25 -0.55 8.41 8.28 1j1iA1 HIS 96 HA -0.04 0.03 0.39 -0.75 4.63 4.25 1j1iA1 HIS 96 HB2 -0.16 -0.03 0.06 -0.04 3.26 3.10 1j1iA1 HIS 96 HB3 -0.08 0.12 0.20 -0.04 3.20 3.39 1j1iA1 HIS 96 HD2 -1.03 0.01 -0.02 -0.04 6.97 5.89 1j1iA1 HIS 96 HE1 -0.11 -0.02 -0.08 -0.04 7.75 7.49 1j1iA1 ASP 97 H 0.11 0.62 -0.12 -0.55 8.40 8.47 1j1iA1 ASP 97 HA -0.06 0.01 0.37 -0.75 4.63 4.20 1j1iA1 ASP 97 HB2 0.06 0.13 0.05 -0.04 2.71 2.90 1j1iA1 ASP 97 HB3 0.05 -0.19 -0.34 -0.04 2.70 2.18 1j1iA1 PHE 98 H -0.03 0.62 -0.16 -0.55 8.34 8.22 1j1iA1 PHE 98 HA -0.16 -0.05 0.35 -0.75 4.62 4.01 1j1iA1 PHE 98 HB2 -0.39 -0.02 0.04 -0.04 3.15 2.74 1j1iA1 PHE 98 HB3 -0.23 0.11 0.12 -0.04 3.06 3.01 1j1iA1 PHE 98 HD2 -0.09 0.02 -0.15 -0.04 7.28 7.02 1j1iA1 PHE 98 HE2 -0.18 -0.00 -0.20 -0.04 7.38 6.95 1j1iA1 PHE 98 HZ -0.70 -0.03 -0.22 -0.04 7.32 6.34 1j1iA1 ILE 99 H 0.01 0.60 -0.14 -0.55 8.25 8.17 1j1iA1 ILE 99 HA -0.02 -0.03 0.33 -0.75 4.18 3.71 1j1iA1 ILE 99 HB -0.09 0.12 0.16 -0.04 1.89 2.04 1j1iA1 ILE 99 HG12 0.15 -0.05 -0.03 -0.04 1.49 1.52 1j1iA1 ILE 99 HG13 0.15 0.06 0.05 -0.04 1.21 1.43 1j1iA1 ILE 99 HG23 0.07 -0.00 -0.13 -0.04 0.93 0.83 1j1iA1 ILE 99 HD13 0.03 -0.02 -0.12 -0.04 0.88 0.73 1j1iA1 LYS 100 H -0.25 0.45 -0.15 -0.55 8.42 7.91 1j1iA1 LYS 100 HA -0.17 0.06 0.39 -0.75 4.32 3.85 1j1iA1 LYS 100 HB2 -0.21 0.01 0.12 -0.04 1.87 1.76 1j1iA1 LYS 100 HB3 -0.16 -0.06 0.03 -0.04 1.79 1.55 1j1iA1 LYS 100 HG2 -0.63 0.35 0.11 -0.04 1.46 1.25 1j1iA1 LYS 100 HG3 -0.48 -0.11 -0.02 -0.04 1.46 0.81 1j1iA1 LYS 100 HD2 -0.18 0.05 -0.04 -0.04 1.69 1.48 1j1iA1 LYS 100 HD3 -0.30 -0.05 -0.02 -0.04 1.68 1.27 1j1iA1 LYS 100 HE2 -0.11 0.03 0.02 -0.04 2.99 2.89 1j1iA1 LYS 100 HE3 -0.08 0.00 -0.02 -0.04 2.99 2.86 1j1iA1 ALA 101 H -0.23 0.54 -0.16 -0.55 8.40 8.00 1j1iA1 ALA 101 HA -0.17 -0.03 0.46 -0.75 4.34 3.85 1j1iA1 ALA 101 HB3 -0.16 -0.06 0.09 -0.04 1.41 1.23 1j1iA1 MET 102 H -0.59 0.41 -0.36 -0.55 8.47 7.38 1j1iA1 MET 102 HA -0.59 -0.05 0.48 -0.75 4.52 3.60 1j1iA1 MET 102 HB2 -1.33 0.21 0.06 -0.04 2.15 1.05 1j1iA1 MET 102 HB3 -1.73 -0.10 -0.06 -0.04 2.03 0.10 1j1iA1 MET 102 HG2 -1.68 0.18 -0.08 -0.04 2.63 1.01 1j1iA1 MET 102 HG3 -1.24 -0.08 -0.13 -0.04 2.56 1.07 1j1iA1 MET 102 HE3 -0.45 -0.01 -0.10 -0.04 2.10 1.50 1j1iA1 ASN 103 H -0.53 0.05 0.05 -0.55 8.53 7.55 1j1iA1 ASN 103 HA -0.24 0.24 0.74 -0.75 4.76 4.75 1j1iA1 ASN 103 HB2 -0.10 -0.01 0.09 -0.04 2.88 2.82 1j1iA1 ASN 103 HB3 -0.15 0.01 0.06 -0.04 2.79 2.68 1j1iA1 ASN 103 HD21 -0.02 -0.02 0.04 -0.04 7.03 6.99 1j1iA1 ASN 103 HD22 -0.04 -0.00 0.05 -0.04 7.74 7.71 1j1iA1 PHE 104 H -0.21 0.50 -0.06 -0.55 8.34 8.01 1j1iA1 PHE 104 HA -0.07 0.07 0.89 -0.75 4.62 4.76 1j1iA1 PHE 104 HB2 -0.10 0.12 0.04 -0.04 3.15 3.17 1j1iA1 PHE 104 HB3 -0.07 0.05 -0.04 -0.04 3.06 2.96 1j1iA1 PHE 104 HD2 -0.11 0.10 -0.10 -0.04 7.28 7.12 1j1iA1 PHE 104 HE2 -0.15 -0.04 -0.10 -0.04 7.38 7.05 1j1iA1 PHE 104 HZ -0.17 -0.07 -0.14 -0.04 7.32 6.90 1j1iA1 ASP 105 H 0.10 0.12 0.14 -0.55 8.40 8.22 1j1iA1 ASP 105 HA 0.02 0.10 0.51 -0.75 4.63 4.51 1j1iA1 ASP 105 HB2 0.02 -0.01 0.05 -0.04 2.71 2.73 1j1iA1 ASP 105 HB3 0.01 -0.02 0.08 -0.04 2.70 2.73 1j1iA1 GLY 106 H 0.03 0.05 -0.15 -0.55 8.43 7.82 1j1iA1 GLY 106 HA2 -0.00 0.18 0.66 -0.51 4.01 4.34 1j1iA1 GLY 106 HA3 -0.02 -0.07 0.34 -0.51 4.01 3.76 1j1iA1 LYS 107 H -0.04 0.04 0.10 -0.55 8.42 7.96 1j1iA1 LYS 107 HA -0.06 0.26 0.49 -0.75 4.32 4.25 1j1iA1 LYS 107 HB2 -0.06 -0.09 -0.05 -0.04 1.87 1.63 1j1iA1 LYS 107 HB3 -0.06 -0.06 -0.28 -0.04 1.79 1.35 1j1iA1 LYS 107 HG2 -0.02 0.21 -0.26 -0.04 1.46 1.34 1j1iA1 LYS 107 HG3 -0.03 -0.13 -0.02 -0.04 1.46 1.24 1j1iA1 LYS 107 HD2 -0.03 -0.10 -0.08 -0.04 1.69 1.44 1j1iA1 LYS 107 HD3 -0.03 0.22 -0.39 -0.04 1.68 1.44 1j1iA1 LYS 107 HE2 -0.01 0.14 -0.03 -0.04 2.99 3.05 1j1iA1 LYS 107 HE3 -0.01 -0.10 -0.01 -0.04 2.99 2.83 1j1iA1 VAL 108 H -0.12 0.56 0.42 -0.55 8.24 8.56 1j1iA1 VAL 108 HA -0.26 0.27 1.00 -0.75 4.13 4.38 1j1iA1 VAL 108 HB -0.40 -0.00 0.01 -0.04 2.12 1.68 1j1iA1 VAL 108 HG13 -0.95 0.02 -0.17 -0.04 0.97 -0.17 1j1iA1 VAL 108 HG23 -0.14 0.02 -0.08 -0.04 0.95 0.72 1j1iA1 SER 109 H -0.20 0.59 0.39 -0.55 8.46 8.69 1j1iA1 SER 109 HA -0.10 0.06 0.93 -0.75 4.49 4.63 1j1iA1 SER 109 HB2 -0.22 -0.04 0.11 -0.04 3.95 3.77 1j1iA1 SER 109 HB3 -0.14 -0.01 -0.03 -0.04 3.93 3.70 1j1iA1 ILE 110 H -0.05 0.69 0.40 -0.55 8.25 8.74 1j1iA1 ILE 110 HA -0.09 0.25 1.13 -0.75 4.18 4.71 1j1iA1 ILE 110 HB -0.02 -0.01 0.15 -0.04 1.89 1.98 1j1iA1 ILE 110 HG12 -0.04 0.03 -0.16 -0.04 1.49 1.28 1j1iA1 ILE 110 HG13 -0.05 0.04 -0.37 -0.04 1.21 0.79 1j1iA1 ILE 110 HG23 -0.02 -0.03 -0.14 -0.04 0.93 0.69 1j1iA1 ILE 110 HD13 0.01 -0.00 -0.11 -0.04 0.88 0.74 1j1iA1 VAL 111 H -0.13 0.85 0.36 -0.55 8.24 8.77 1j1iA1 VAL 111 HA 0.01 0.17 1.04 -0.75 4.13 4.60 1j1iA1 VAL 111 HB -0.30 -0.05 0.10 -0.04 2.12 1.83 1j1iA1 VAL 111 HG13 0.26 -0.02 -0.17 -0.04 0.97 1.00 1j1iA1 VAL 111 HG23 -0.10 0.02 -0.26 -0.04 0.95 0.57 1j1iA1 GLY 112 H 0.07 0.68 0.32 -0.55 8.43 8.96 1j1iA1 GLY 112 HA2 0.18 0.29 1.02 -0.51 4.01 4.99 1j1iA1 GLY 112 HA3 0.06 0.06 -0.12 -0.51 4.01 3.50 1j1iA1 ASN 113 H 0.12 0.57 0.17 -0.55 8.53 8.85 1j1iA1 ASN 113 HA -0.02 0.41 0.96 -0.75 4.76 5.36 1j1iA1 ASN 113 HB2 -0.21 -0.01 0.03 -0.04 2.88 2.65 1j1iA1 ASN 113 HB3 -0.19 -0.07 0.09 -0.04 2.79 2.58 1j1iA1 ASN 113 HD21 -0.12 0.34 0.23 -0.04 7.03 7.44 1j1iA1 ASN 113 HD22 -0.18 -0.08 0.07 -0.04 7.74 7.51 1j1iA1 SER 114 H -0.04 0.58 -0.03 -0.55 8.46 8.43 1j1iA1 SER 114 HA 0.11 0.21 0.51 -0.75 4.49 4.56 1j1iA1 SER 114 HB2 0.23 -0.01 0.26 -0.04 3.95 4.38 1j1iA1 SER 114 HB3 0.17 0.22 0.18 -0.04 3.93 4.46 1j1iA1 MET 115 H 0.08 0.03 0.32 -0.55 8.47 8.35 1j1iA1 MET 115 HA 0.06 0.04 0.44 -0.75 4.52 4.31 1j1iA1 MET 115 HB2 0.07 -0.01 0.17 -0.04 2.15 2.35 1j1iA1 MET 115 HB3 -0.05 0.01 0.08 -0.04 2.03 2.02 1j1iA1 MET 115 HG2 -0.06 0.05 -0.27 -0.04 2.63 2.31 1j1iA1 MET 115 HG3 0.05 -0.02 0.02 -0.04 2.56 2.57 1j1iA1 MET 115 HE3 0.21 -0.01 -0.01 -0.04 2.10 2.24 1j1iA1 GLY 116 H -0.07 0.41 -0.02 -0.55 8.43 8.21 1j1iA1 GLY 116 HA2 -0.11 0.01 0.39 -0.51 4.01 3.78 1j1iA1 GLY 116 HA3 -0.09 0.26 0.15 -0.51 4.01 3.82 1j1iA1 GLY 117 H 0.03 0.25 -0.96 -0.55 8.43 7.21 1j1iA1 GLY 117 HA2 0.04 0.08 0.36 -0.51 4.01 3.98 1j1iA1 GLY 117 HA3 0.04 0.02 0.08 -0.51 4.01 3.64 1j1iA1 ALA 118 H 0.09 0.39 -0.14 -0.55 8.40 8.20 1j1iA1 ALA 118 HA 0.30 0.13 0.29 -0.75 4.34 4.31 1j1iA1 ALA 118 HB3 0.09 0.00 -0.11 -0.04 1.41 1.35 1j1iA1 THR 119 H 0.08 0.44 -0.40 -0.55 8.28 7.86 1j1iA1 THR 119 HA 0.16 0.01 0.38 -0.75 4.39 4.18 1j1iA1 THR 119 HB 0.02 0.12 0.05 -0.04 4.32 4.47 1j1iA1 THR 119 HG23 0.07 -0.03 -0.24 -0.04 1.22 0.98 1j1iA1 GLY 120 H 0.06 0.49 -0.21 -0.55 8.43 8.22 1j1iA1 GLY 120 HA2 0.05 0.04 0.37 -0.51 4.01 3.96 1j1iA1 GLY 120 HA3 0.03 0.06 0.22 -0.51 4.01 3.81 1j1iA1 LEU 121 H 0.11 0.55 -0.30 -0.55 8.37 8.19 1j1iA1 LEU 121 HA 0.04 0.05 0.30 -0.75 4.35 3.99 1j1iA1 LEU 121 HB2 0.13 0.08 0.02 -0.04 1.64 1.83 1j1iA1 LEU 121 HB3 0.29 0.09 0.05 -0.04 1.64 2.02 1j1iA1 LEU 121 HG 0.06 0.02 -0.05 -0.04 1.64 1.63 1j1iA1 LEU 121 HD13 0.30 -0.02 -0.10 -0.04 0.93 1.08 1j1iA1 LEU 121 HD23 0.03 -0.02 -0.29 -0.04 0.89 0.57 1j1iA1 GLY 122 H 0.19 0.48 -0.26 -0.55 8.43 8.30 1j1iA1 GLY 122 HA2 0.19 0.01 0.32 -0.51 4.01 4.03 1j1iA1 GLY 122 HA3 0.17 0.02 0.26 -0.51 4.01 3.95 1j1iA1 VAL 123 H 0.11 0.51 -0.23 -0.55 8.24 8.08 1j1iA1 VAL 123 HA 0.18 -0.03 0.38 -0.75 4.13 3.91 1j1iA1 VAL 123 HB 0.09 0.13 0.06 -0.04 2.12 2.36 1j1iA1 VAL 123 HG13 0.15 0.00 -0.20 -0.04 0.97 0.88 1j1iA1 VAL 123 HG23 0.17 0.00 0.00 -0.04 0.95 1.08 1j1iA1 SER 124 H 0.03 0.47 -0.38 -0.55 8.46 8.03 1j1iA1 SER 124 HA 0.01 0.03 0.29 -0.75 4.49 4.07 1j1iA1 SER 124 HB2 -0.01 0.11 0.07 -0.04 3.95 4.07 1j1iA1 SER 124 HB3 -0.01 -0.09 0.02 -0.04 3.93 3.81 1j1iA1 VAL 125 H -0.08 0.27 -0.54 -0.55 8.24 7.34 1j1iA1 VAL 125 HA -0.18 0.22 0.84 -0.75 4.13 4.26 1j1iA1 VAL 125 HB -0.44 -0.00 0.09 -0.04 2.12 1.72 1j1iA1 VAL 125 HG13 -0.57 -0.01 -0.13 -0.04 0.97 0.21 1j1iA1 VAL 125 HG23 -0.60 0.05 -0.24 -0.04 0.95 0.12 1j1iA1 LEU 126 H -0.10 0.55 0.13 -0.55 8.37 8.41 1j1iA1 LEU 126 HA -0.19 0.10 0.58 -0.75 4.35 4.08 1j1iA1 LEU 126 HB2 -0.31 0.08 0.10 -0.04 1.64 1.46 1j1iA1 LEU 126 HB3 -0.90 -0.03 -0.02 -0.04 1.64 0.65 1j1iA1 LEU 126 HG -0.07 -0.01 0.03 -0.04 1.64 1.55 1j1iA1 LEU 126 HD13 0.17 0.00 -0.01 -0.04 0.93 1.06 1j1iA1 LEU 126 HD23 -0.02 -0.03 -0.04 -0.04 0.89 0.76 1j1iA1 HIS 127 H -0.06 0.62 -0.13 -0.55 8.41 8.29 1j1iA1 HIS 127 HA 0.05 0.14 0.81 -0.75 4.63 4.88 1j1iA1 HIS 127 HB2 0.11 0.04 0.15 -0.04 3.26 3.53 1j1iA1 HIS 127 HB3 0.16 -0.03 0.14 -0.04 3.20 3.42 1j1iA1 HIS 127 HD2 0.11 -0.02 -0.07 -0.04 6.97 6.95 1j1iA1 HIS 127 HE1 -0.16 -0.02 -0.06 -0.04 7.75 7.47 1j1iA1 SER 128 H 0.01 0.27 -0.24 -0.55 8.46 7.95 1j1iA1 SER 128 HA 0.03 0.05 0.38 -0.75 4.49 4.19 1j1iA1 SER 128 HB2 -0.00 -0.01 0.15 -0.04 3.95 4.05 1j1iA1 SER 128 HB3 -0.02 0.38 0.13 -0.04 3.93 4.38 1j1iA1 GLU 129 H 0.05 0.06 -0.39 -0.55 8.60 7.79 1j1iA1 GLU 129 HA 0.01 0.12 0.40 -0.75 4.29 4.07 1j1iA1 GLU 129 HB2 0.02 0.01 0.08 -0.04 2.09 2.16 1j1iA1 GLU 129 HB3 0.03 -0.03 0.05 -0.04 1.99 2.00 1j1iA1 GLU 129 HG2 0.04 0.09 -0.32 -0.04 2.34 2.10 1j1iA1 GLU 129 HG3 0.04 -0.02 -0.06 -0.04 2.34 2.26 1j1iA1 LEU 130 H 0.05 0.39 -0.43 -0.55 8.37 7.83 1j1iA1 LEU 130 HA -0.00 0.15 0.66 -0.75 4.35 4.41 1j1iA1 LEU 130 HB2 0.04 0.11 0.01 -0.04 1.64 1.77 1j1iA1 LEU 130 HB3 -0.01 -0.04 0.05 -0.04 1.64 1.61 1j1iA1 LEU 130 HG 0.06 -0.07 -0.05 -0.04 1.64 1.54 1j1iA1 LEU 130 HD13 -0.11 -0.01 0.01 -0.04 0.93 0.78 1j1iA1 LEU 130 HD23 -0.04 0.01 -0.10 -0.04 0.89 0.72 1j1iA1 VAL 131 H 0.01 0.36 -0.17 -0.55 8.24 7.89 1j1iA1 VAL 131 HA -0.04 0.23 1.13 -0.75 4.13 4.69 1j1iA1 VAL 131 HB 0.00 0.03 0.06 -0.04 2.12 2.17 1j1iA1 VAL 131 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.79 1j1iA1 VAL 131 HG23 0.02 -0.00 -0.22 -0.04 0.95 0.71 1j1iA1 ASN 132 H -0.07 0.54 0.24 -0.55 8.53 8.70 1j1iA1 ASN 132 HA -0.04 0.17 0.77 -0.75 4.76 4.90 1j1iA1 ASN 132 HB2 -0.07 -0.04 -0.11 -0.04 2.88 2.61 1j1iA1 ASN 132 HB3 -0.10 -0.02 -0.18 -0.04 2.79 2.45 1j1iA1 ASN 132 HD21 -0.15 -0.04 -0.11 -0.04 7.03 6.69 1j1iA1 ASN 132 HD22 -0.14 -0.03 -0.19 -0.04 7.74 7.34 1j1iA1 ALA 133 H -0.06 0.19 0.26 -0.55 8.40 8.25 1j1iA1 ALA 133 HA 0.03 0.33 0.67 -0.75 4.34 4.61 1j1iA1 ALA 133 HB3 -0.10 -0.00 -0.07 -0.04 1.41 1.20 1j1iA1 LEU 134 H 0.17 0.70 0.30 -0.55 8.37 9.00 1j1iA1 LEU 134 HA 0.03 0.24 1.08 -0.75 4.35 4.94 1j1iA1 LEU 134 HB2 0.03 0.02 -0.16 -0.04 1.64 1.49 1j1iA1 LEU 134 HB3 0.05 0.07 -0.01 -0.04 1.64 1.71 1j1iA1 LEU 134 HG -0.01 -0.08 -0.43 -0.04 1.64 1.08 1j1iA1 LEU 134 HD13 0.01 0.04 -0.16 -0.04 0.93 0.79 1j1iA1 LEU 134 HD23 0.01 0.00 -0.17 -0.04 0.89 0.68 1j1iA1 VAL 135 H 0.01 0.70 0.42 -0.55 8.24 8.82 1j1iA1 VAL 135 HA -0.11 0.22 1.12 -0.75 4.13 4.60 1j1iA1 VAL 135 HB 0.04 -0.12 0.24 -0.04 2.12 2.24 1j1iA1 VAL 135 HG13 0.06 -0.02 -0.16 -0.04 0.97 0.80 1j1iA1 VAL 135 HG23 -0.04 0.01 -0.18 -0.04 0.95 0.70 1j1iA1 LEU 136 H -0.08 0.73 0.34 -0.55 8.37 8.82 1j1iA1 LEU 136 HA -0.02 0.13 0.97 -0.75 4.35 4.68 1j1iA1 LEU 136 HB2 -0.25 0.00 0.19 -0.04 1.64 1.55 1j1iA1 LEU 136 HB3 -0.27 -0.08 0.03 -0.04 1.64 1.28 1j1iA1 LEU 136 HG -0.10 -0.00 -0.25 -0.04 1.64 1.25 1j1iA1 LEU 136 HD13 -0.37 0.02 -0.11 -0.04 0.93 0.43 1j1iA1 LEU 136 HD23 -0.04 -0.00 -0.12 -0.04 0.89 0.69 1j1iA1 MET 137 H 0.04 0.63 0.33 -0.55 8.47 8.93 1j1iA1 MET 137 HA 0.08 0.35 1.10 -0.75 4.52 5.29 1j1iA1 MET 137 HB2 0.24 0.06 -0.13 -0.04 2.15 2.27 1j1iA1 MET 137 HB3 0.04 -0.02 0.11 -0.04 2.03 2.12 1j1iA1 MET 137 HG2 0.03 0.04 -0.12 -0.04 2.63 2.54 1j1iA1 MET 137 HG3 0.20 0.04 -0.09 -0.04 2.56 2.67 1j1iA1 MET 137 HE3 -0.47 0.05 -0.16 -0.04 2.10 1.48 1j1iA1 GLY 138 H 0.05 0.66 0.34 -0.55 8.43 8.93 1j1iA1 GLY 138 HA2 0.10 0.10 0.42 -0.51 4.01 4.12 1j1iA1 GLY 138 HA3 -0.05 0.03 0.55 -0.51 4.01 4.03 1j1iA1 SER 139 H 0.02 0.07 -0.48 -0.55 8.46 7.53 1j1iA1 SER 139 HA 0.08 -0.12 0.44 -0.75 4.49 4.13 1j1iA1 SER 139 HB2 -0.03 -0.10 0.01 -0.04 3.95 3.79 1j1iA1 SER 139 HB3 -0.17 0.03 -0.06 -0.04 3.93 3.69 1j1iA1 ALA 140 H 0.13 0.16 0.12 -0.55 8.40 8.26 1j1iA1 ALA 140 HA 0.18 0.17 0.53 -0.75 4.34 4.47 1j1iA1 ALA 140 HB3 0.11 -0.00 -0.01 -0.04 1.41 1.47 1j1iA1 GLY 141 H 0.14 0.33 0.13 -0.55 8.43 8.48 1j1iA1 GLY 141 HA2 -0.03 -0.06 0.24 -0.51 4.01 3.65 1j1iA1 GLY 141 HA3 0.39 0.23 0.73 -0.51 4.01 4.85 1j1iA1 LEU 142 H 0.16 0.23 0.02 -0.55 8.37 8.23 1j1iA1 LEU 142 HA 0.03 0.23 1.03 -0.75 4.35 4.89 1j1iA1 LEU 142 HB2 -0.27 0.05 0.06 -0.04 1.64 1.44 1j1iA1 LEU 142 HB3 -0.18 -0.14 -0.01 -0.04 1.64 1.28 1j1iA1 LEU 142 HG -0.45 0.01 -0.22 -0.04 1.64 0.94 1j1iA1 LEU 142 HD13 -0.96 0.02 -0.09 -0.04 0.93 -0.14 1j1iA1 LEU 142 HD23 -0.10 0.02 0.01 -0.04 0.89 0.79 1j1iA1 VAL 143 H -0.08 0.19 0.14 -0.55 8.24 7.95 1j1iA1 VAL 143 HA -0.06 0.14 0.49 -0.75 4.13 3.95 1j1iA1 VAL 143 HB -0.22 -0.02 -0.00 -0.04 2.12 1.84 1j1iA1 VAL 143 HG13 -0.19 0.03 -0.02 -0.04 0.97 0.75 1j1iA1 VAL 143 HG23 -0.62 0.01 -0.07 -0.04 0.95 0.22 1j1iA1 VAL 144 H -0.09 -0.10 -0.26 -0.55 8.24 7.24 1j1iA1 VAL 144 HA -0.07 -0.08 0.28 -0.75 4.13 3.50 1j1iA1 VAL 144 HB -0.10 -0.05 -0.01 -0.04 2.12 1.91 1j1iA1 VAL 144 HG13 -0.05 0.01 -0.05 -0.04 0.97 0.84 1j1iA1 VAL 144 HG23 -0.06 -0.01 -0.19 -0.04 0.95 0.64 1j1iA1 GLU 145 H -0.06 0.17 -0.05 -0.55 8.60 8.11 1j1iA1 GLU 145 HA -0.04 0.02 0.20 -0.75 4.29 3.71 1j1iA1 GLU 145 HB2 -0.05 0.38 -0.21 -0.04 2.09 2.16 1j1iA1 GLU 145 HB3 -0.05 -0.04 0.06 -0.04 1.99 1.92 1j1iA1 GLU 145 HG2 -0.04 -0.08 0.10 -0.04 2.34 2.28 1j1iA1 GLU 145 HG3 -0.04 -0.04 0.17 -0.04 2.34 2.39 1j1iA1 TYR 156 HA -0.00 -0.11 0.22 -0.75 4.56 3.92 1j1iA1 TYR 156 HB2 -0.06 0.02 0.06 -0.04 3.06 3.04 1j1iA1 TYR 156 HB3 -0.12 0.04 0.06 -0.04 2.98 2.93 1j1iA1 TYR 156 HD2 -0.57 0.06 -0.04 -0.04 7.15 6.56 1j1iA1 TYR 156 HE2 -0.38 0.04 -0.14 -0.04 6.85 6.32 1j1iA1 ASP 157 H -0.10 0.02 0.08 -0.55 8.40 7.85 1j1iA1 ASP 157 HA 0.05 0.30 0.77 -0.75 4.63 5.00 1j1iA1 ASP 157 HB2 0.01 0.04 0.13 -0.04 2.71 2.85 1j1iA1 ASP 157 HB3 0.02 0.08 0.03 -0.04 2.70 2.78 1j1iA1 PHE 158 H -2.08 0.04 -0.23 -0.55 8.34 5.52 1j1iA1 PHE 158 HA -0.96 0.01 0.21 -0.75 4.62 3.13 1j1iA1 PHE 158 HB2 -0.16 0.21 -0.11 -0.04 3.15 3.04 1j1iA1 PHE 158 HB3 -0.08 -0.00 0.16 -0.04 3.06 3.10 1j1iA1 PHE 158 HD2 -0.10 0.01 -0.25 -0.04 7.28 6.90 1j1iA1 PHE 158 HE2 0.09 0.11 0.02 -0.04 7.38 7.56 1j1iA1 PHE 158 HZ 0.31 -0.03 0.01 -0.04 7.32 7.57 1j1iA1 THR 159 H -0.10 -0.02 -0.06 -0.55 8.28 7.55 1j1iA1 THR 159 HA 0.12 0.32 0.84 -0.75 4.39 4.91 1j1iA1 THR 159 HB -0.01 -0.04 0.10 -0.04 4.32 4.34 1j1iA1 THR 159 HG23 0.03 0.09 -0.16 -0.04 1.22 1.14 1j1iA1 ARG 160 H -0.36 0.26 0.13 -0.55 8.46 7.94 1j1iA1 ARG 160 HA -0.86 0.14 0.39 -0.75 4.34 3.26 1j1iA1 ARG 160 HB2 -0.62 0.09 0.11 -0.04 1.90 1.44 1j1iA1 ARG 160 HB3 -0.24 -0.01 0.10 -0.04 1.80 1.60 1j1iA1 ARG 160 HG2 -0.18 -0.04 -0.18 -0.04 1.67 1.24 1j1iA1 ARG 160 HG3 -0.29 0.03 -0.02 -0.04 1.67 1.35 1j1iA1 ARG 160 HD2 -0.11 0.05 -0.02 -0.04 3.22 3.11 1j1iA1 ARG 160 HD3 -0.10 0.02 -0.04 -0.04 3.22 3.06 1j1iA1 GLU 161 H -0.10 0.14 -0.10 -0.55 8.60 7.99 1j1iA1 GLU 161 HA -0.11 0.11 0.43 -0.75 4.29 3.97 1j1iA1 GLU 161 HB2 -0.00 -0.02 0.07 -0.04 2.09 2.10 1j1iA1 GLU 161 HB3 0.03 0.08 -0.06 -0.04 1.99 2.00 1j1iA1 GLU 161 HG2 -0.06 -0.02 0.02 -0.04 2.34 2.24 1j1iA1 GLU 161 HG3 -0.01 0.08 0.01 -0.04 2.34 2.38 1j1iA1 GLY 162 H 0.07 0.05 -0.40 -0.55 8.43 7.59 1j1iA1 GLY 162 HA2 0.24 0.13 0.42 -0.51 4.01 4.29 1j1iA1 GLY 162 HA3 0.23 -0.05 0.28 -0.51 4.01 3.96 1j1iA1 MET 163 H 0.15 0.40 -0.32 -0.55 8.47 8.15 1j1iA1 MET 163 HA -0.12 0.05 0.44 -0.75 4.52 4.14 1j1iA1 MET 163 HB2 0.17 0.02 0.06 -0.04 2.15 2.36 1j1iA1 MET 163 HB3 -0.00 0.17 0.12 -0.04 2.03 2.27 1j1iA1 MET 163 HG2 0.08 0.04 -0.04 -0.04 2.63 2.68 1j1iA1 MET 163 HG3 0.02 -0.06 -0.11 -0.04 2.56 2.37 1j1iA1 MET 163 HE3 -0.23 0.03 -0.14 -0.04 2.10 1.71 1j1iA1 VAL 164 H -0.04 0.34 -0.17 -0.55 8.24 7.82 1j1iA1 VAL 164 HA -0.01 0.01 0.42 -0.75 4.13 3.79 1j1iA1 VAL 164 HB -0.22 0.12 0.18 -0.04 2.12 2.17 1j1iA1 VAL 164 HG13 -0.13 -0.00 -0.12 -0.04 0.97 0.67 1j1iA1 VAL 164 HG23 -0.08 0.04 0.00 -0.04 0.95 0.88 1j1iA1 HIS 165 H -0.04 0.51 -0.12 -0.55 8.41 8.21 1j1iA1 HIS 165 HA -0.00 0.04 0.39 -0.75 4.63 4.31 1j1iA1 HIS 165 HB2 0.03 0.07 0.15 -0.04 3.26 3.47 1j1iA1 HIS 165 HB3 0.01 0.01 -0.00 -0.04 3.20 3.17 1j1iA1 HIS 165 HD2 0.02 -0.08 -0.15 -0.04 6.97 6.71 1j1iA1 HIS 165 HE1 0.00 0.01 -0.02 -0.04 7.75 7.70 1j1iA1 LEU 166 H 0.07 0.39 -0.29 -0.55 8.37 7.99 1j1iA1 LEU 166 HA -0.02 0.05 0.42 -0.75 4.35 4.05 1j1iA1 LEU 166 HB2 -0.04 0.06 0.14 -0.04 1.64 1.76 1j1iA1 LEU 166 HB3 -0.07 0.08 0.18 -0.04 1.64 1.79 1j1iA1 LEU 166 HG -0.15 -0.03 0.01 -0.04 1.64 1.42 1j1iA1 LEU 166 HD13 0.05 -0.01 -0.32 -0.04 0.93 0.61 1j1iA1 LEU 166 HD23 -0.05 -0.01 0.03 -0.04 0.89 0.82 1j1iA1 VAL 167 H 0.02 0.55 -0.10 -0.55 8.24 8.17 1j1iA1 VAL 167 HA -0.16 -0.01 0.35 -0.75 4.13 3.56 1j1iA1 VAL 167 HB 0.12 0.08 0.11 -0.04 2.12 2.39 1j1iA1 VAL 167 HG13 0.34 -0.02 -0.17 -0.04 0.97 1.08 1j1iA1 VAL 167 HG23 0.26 0.04 0.02 -0.04 0.95 1.23 1j1iA1 LYS 168 H 0.02 0.54 -0.16 -0.55 8.42 8.26 1j1iA1 LYS 168 HA 0.06 0.02 0.36 -0.75 4.32 4.01 1j1iA1 LYS 168 HB2 0.04 0.07 0.12 -0.04 1.87 2.06 1j1iA1 LYS 168 HB3 0.03 0.00 -0.02 -0.04 1.79 1.77 1j1iA1 LYS 168 HG2 0.06 -0.01 0.01 -0.04 1.46 1.47 1j1iA1 LYS 168 HG3 0.03 0.12 0.05 -0.04 1.46 1.62 1j1iA1 LYS 168 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.57 1j1iA1 LYS 168 HD3 0.03 0.03 -0.02 -0.04 1.68 1.68 1j1iA1 LYS 168 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 1j1iA1 LYS 168 HE3 -0.04 -0.07 -0.04 -0.04 2.99 2.80 1j1iA1 ALA 169 H -0.05 0.48 -0.25 -0.55 8.40 8.03 1j1iA1 ALA 169 HA -0.07 0.04 0.44 -0.75 4.34 4.00 1j1iA1 ALA 169 HB3 -0.07 0.01 0.12 -0.04 1.41 1.43 1j1iA1 LEU 170 H -0.33 0.47 -0.16 -0.55 8.37 7.81 1j1iA1 LEU 170 HA -0.34 0.06 0.68 -0.75 4.35 3.99 1j1iA1 LEU 170 HB2 -1.30 0.07 0.05 -0.04 1.64 0.42 1j1iA1 LEU 170 HB3 -0.96 -0.21 0.16 -0.04 1.64 0.59 1j1iA1 LEU 170 HG -0.36 0.34 0.06 -0.04 1.64 1.64 1j1iA1 LEU 170 HD13 -0.32 -0.03 -0.04 -0.04 0.93 0.50 1j1iA1 LEU 170 HD23 -0.26 -0.02 -0.09 -0.04 0.89 0.49 1j1iA1 THR 171 H -0.26 0.47 -0.39 -0.55 8.28 7.55 1j1iA1 THR 171 HA -0.30 -0.15 0.99 -0.75 4.39 4.17 1j1iA1 THR 171 HB -0.37 -0.11 0.10 -0.04 4.32 3.91 1j1iA1 THR 171 HG23 -0.77 -0.03 -0.10 -0.04 1.22 0.28 1j1iA1 ASN 172 H -0.06 -0.05 0.12 -0.55 8.53 8.00 1j1iA1 ASN 172 HA 0.01 0.15 0.35 -0.75 4.76 4.53 1j1iA1 ASN 172 HB2 0.12 -0.02 -0.15 -0.04 2.88 2.78 1j1iA1 ASN 172 HB3 0.09 -0.17 -0.27 -0.04 2.79 2.40 1j1iA1 ASN 172 HD21 0.04 0.11 0.01 -0.04 7.03 7.14 1j1iA1 ASN 172 HD22 0.02 -0.22 0.11 -0.04 7.74 7.62 1j1iA1 ASP 173 H 0.04 0.12 0.13 -0.55 8.40 8.15 1j1iA1 ASP 173 HA 0.03 0.18 0.33 -0.75 4.63 4.41 1j1iA1 ASP 173 HB2 0.02 -0.04 0.05 -0.04 2.71 2.70 1j1iA1 ASP 173 HB3 0.02 0.04 0.12 -0.04 2.70 2.83 1j1iA1 GLY 174 H 0.08 -0.06 -0.60 -0.55 8.43 7.31 1j1iA1 GLY 174 HA2 0.03 0.18 0.68 -0.51 4.01 4.39 1j1iA1 GLY 174 HA3 0.05 -0.02 0.25 -0.51 4.01 3.77 1j1iA1 PHE 175 H 0.18 0.54 -0.16 -0.55 8.34 8.36 1j1iA1 PHE 175 HA -0.03 0.03 0.46 -0.75 4.62 4.33 1j1iA1 PHE 175 HB2 -0.04 -0.15 0.10 -0.04 3.15 3.01 1j1iA1 PHE 175 HB3 -0.03 0.11 0.02 -0.04 3.06 3.12 1j1iA1 PHE 175 HD2 -0.04 0.03 -0.12 -0.04 7.28 7.11 1j1iA1 PHE 175 HE2 0.03 0.04 -0.16 -0.04 7.38 7.25 1j1iA1 PHE 175 HZ 0.05 -0.04 -0.09 -0.04 7.32 7.19 1j1iA1 LYS 176 H -0.51 0.15 0.19 -0.55 8.42 7.69 1j1iA1 LYS 176 HA -0.20 0.12 0.74 -0.75 4.32 4.22 1j1iA1 LYS 176 HB2 -0.15 0.07 0.08 -0.04 1.87 1.84 1j1iA1 LYS 176 HB3 -0.26 -0.04 0.17 -0.04 1.79 1.63 1j1iA1 LYS 176 HG2 -0.17 0.12 -0.26 -0.04 1.46 1.11 1j1iA1 LYS 176 HG3 -0.11 -0.02 0.03 -0.04 1.46 1.32 1j1iA1 LYS 176 HD2 -0.07 0.01 0.02 -0.04 1.69 1.61 1j1iA1 LYS 176 HD3 -0.10 -0.03 -0.00 -0.04 1.68 1.51 1j1iA1 LYS 176 HE2 -0.07 -0.01 -0.00 -0.04 2.99 2.87 1j1iA1 LYS 176 HE3 -0.06 -0.00 0.01 -0.04 2.99 2.90 1j1iA1 ILE 177 H -0.16 0.17 0.12 -0.55 8.25 7.83 1j1iA1 ILE 177 HA -0.14 0.04 0.35 -0.75 4.18 3.67 1j1iA1 ILE 177 HB -0.05 -0.00 0.06 -0.04 1.89 1.85 1j1iA1 ILE 177 HG12 -0.01 0.10 0.05 -0.04 1.49 1.59 1j1iA1 ILE 177 HG13 0.01 0.00 0.00 -0.04 1.21 1.18 1j1iA1 ILE 177 HG23 0.01 -0.03 -0.17 -0.04 0.93 0.70 1j1iA1 ILE 177 HD13 0.20 0.00 -0.14 -0.04 0.88 0.90 1j1iA1 ASP 178 H -0.02 0.16 0.10 -0.55 8.40 8.10 1j1iA1 ASP 178 HA -0.05 0.23 0.94 -0.75 4.63 4.99 1j1iA1 ASP 178 HB2 -0.07 0.21 0.01 -0.04 2.71 2.82 1j1iA1 ASP 178 HB3 0.00 -0.03 0.21 -0.04 2.70 2.84 1j1iA1 ASP 179 H -0.02 0.31 0.05 -0.55 8.40 8.20 1j1iA1 ASP 179 HA -0.00 0.04 0.33 -0.75 4.63 4.24 1j1iA1 ASP 179 HB2 -0.01 0.01 0.13 -0.04 2.71 2.80 1j1iA1 ASP 179 HB3 -0.00 0.04 -0.02 -0.04 2.70 2.68 1j1iA1 ALA 180 H 0.00 0.14 -0.21 -0.55 8.40 7.79 1j1iA1 ALA 180 HA 0.02 0.07 0.40 -0.75 4.34 4.07 1j1iA1 ALA 180 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 1j1iA1 MET 181 H 0.02 0.23 -0.15 -0.55 8.47 8.03 1j1iA1 MET 181 HA 0.04 0.04 0.46 -0.75 4.52 4.30 1j1iA1 MET 181 HB2 0.04 0.00 0.13 -0.04 2.15 2.28 1j1iA1 MET 181 HB3 0.06 0.08 0.18 -0.04 2.03 2.31 1j1iA1 MET 181 HG2 0.00 -0.05 0.08 -0.04 2.63 2.63 1j1iA1 MET 181 HG3 0.05 0.07 0.03 -0.04 2.56 2.68 1j1iA1 MET 181 HE3 0.24 0.02 -0.05 -0.04 2.10 2.26 1j1iA1 ILE 182 H 0.04 0.41 -0.15 -0.55 8.25 8.00 1j1iA1 ILE 182 HA 0.06 0.05 0.39 -0.75 4.18 3.93 1j1iA1 ILE 182 HB 0.02 0.08 0.12 -0.04 1.89 2.06 1j1iA1 ILE 182 HG12 0.05 0.00 -0.13 -0.04 1.49 1.37 1j1iA1 ILE 182 HG13 0.01 -0.02 -0.12 -0.04 1.21 1.05 1j1iA1 ILE 182 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.70 1j1iA1 ILE 182 HD13 0.07 0.00 -0.12 -0.04 0.88 0.79 1j1iA1 ASN 183 H 0.04 0.78 0.01 -0.55 8.53 8.82 1j1iA1 ASN 183 HA 0.12 -0.01 0.38 -0.75 4.76 4.50 1j1iA1 ASN 183 HB2 0.04 0.09 0.13 -0.04 2.88 3.10 1j1iA1 ASN 183 HB3 0.06 -0.02 0.02 -0.04 2.79 2.80 1j1iA1 ASN 183 HD21 0.01 -0.07 -0.12 -0.04 7.03 6.81 1j1iA1 ASN 183 HD22 0.02 -0.01 -0.10 -0.04 7.74 7.60 1j1iA1 SER 184 H 0.06 0.55 -0.16 -0.55 8.46 8.36 1j1iA1 SER 184 HA 0.01 0.02 0.43 -0.75 4.49 4.19 1j1iA1 SER 184 HB2 0.06 0.07 0.13 -0.04 3.95 4.17 1j1iA1 SER 184 HB3 0.07 0.08 0.17 -0.04 3.93 4.21 1j1iA1 ARG 185 H 0.08 0.53 -0.10 -0.55 8.46 8.42 1j1iA1 ARG 185 HA 0.16 0.09 0.48 -0.75 4.34 4.32 1j1iA1 ARG 185 HB2 -0.02 -0.03 0.10 -0.04 1.90 1.91 1j1iA1 ARG 185 HB3 0.05 0.07 0.15 -0.04 1.80 2.03 1j1iA1 ARG 185 HG2 -0.01 -0.02 -0.28 -0.04 1.67 1.31 1j1iA1 ARG 185 HG3 -0.06 0.05 -0.10 -0.04 1.67 1.52 1j1iA1 ARG 185 HD2 0.00 -0.03 -0.06 -0.04 3.22 3.10 1j1iA1 ARG 185 HD3 -0.06 0.01 -0.09 -0.04 3.22 3.04 1j1iA1 TYR 186 H 0.19 0.63 -0.15 -0.55 8.29 8.41 1j1iA1 TYR 186 HA 0.07 0.00 0.35 -0.75 4.56 4.23 1j1iA1 TYR 186 HB2 0.05 0.02 0.07 -0.04 3.06 3.16 1j1iA1 TYR 186 HB3 0.04 0.09 0.11 -0.04 2.98 3.18 1j1iA1 TYR 186 HD2 0.12 0.03 -0.13 -0.04 7.15 7.12 1j1iA1 TYR 186 HE2 0.09 0.02 -0.41 -0.04 6.85 6.51 1j1iA1 THR 187 H 0.06 0.60 -0.20 -0.55 8.28 8.19 1j1iA1 THR 187 HA -0.17 -0.01 0.40 -0.75 4.39 3.87 1j1iA1 THR 187 HB -0.18 0.16 0.19 -0.04 4.32 4.45 1j1iA1 THR 187 HG23 -0.19 -0.02 -0.08 -0.04 1.22 0.88 1j1iA1 TYR 188 H 0.05 0.46 -0.14 -0.55 8.29 8.11 1j1iA1 TYR 188 HA -0.03 0.03 0.47 -0.75 4.56 4.28 1j1iA1 TYR 188 HB2 -0.04 0.21 0.25 -0.04 3.06 3.43 1j1iA1 TYR 188 HB3 -0.04 -0.10 0.00 -0.04 2.98 2.80 1j1iA1 TYR 188 HD2 -0.02 0.11 -0.02 -0.04 7.15 7.18 1j1iA1 TYR 188 HE2 0.00 -0.03 -0.07 -0.04 6.85 6.71 1j1iA1 ALA 189 H 0.06 0.52 -0.19 -0.55 8.40 8.24 1j1iA1 ALA 189 HA 0.05 -0.06 0.37 -0.75 4.34 3.94 1j1iA1 ALA 189 HB3 0.04 0.02 -0.21 -0.04 1.41 1.22 1j1iA1 THR 190 H -0.12 0.35 -0.38 -0.55 8.28 7.58 1j1iA1 THR 190 HA 0.02 0.10 0.57 -0.75 4.39 4.33 1j1iA1 THR 190 HB -0.27 0.08 0.10 -0.04 4.32 4.20 1j1iA1 THR 190 HG23 -0.11 -0.04 -0.08 -0.04 1.22 0.95 1j1iA1 ASP 191 H -0.04 0.36 -0.12 -0.55 8.40 8.05 1j1iA1 ASP 191 HA -0.03 -0.03 0.42 -0.75 4.63 4.24 1j1iA1 ASP 191 HB2 -0.02 0.11 0.19 -0.04 2.71 2.96 1j1iA1 ASP 191 HB3 0.03 0.15 0.21 -0.04 2.70 3.04 1j1iA1 GLU 192 H -0.03 0.12 0.27 -0.55 8.60 8.42 1j1iA1 GLU 192 HA -0.05 0.14 0.39 -0.75 4.29 4.02 1j1iA1 GLU 192 HB2 -0.03 0.01 0.04 -0.04 2.09 2.07 1j1iA1 GLU 192 HB3 -0.04 0.07 0.17 -0.04 1.99 2.15 1j1iA1 GLU 192 HG2 -0.02 -0.04 0.21 -0.04 2.34 2.44 1j1iA1 GLU 192 HG3 -0.02 -0.03 0.08 -0.04 2.34 2.33 1j1iA1 ALA 193 H -0.00 0.08 -0.17 -0.55 8.40 7.75 1j1iA1 ALA 193 HA -0.01 0.09 0.48 -0.75 4.34 4.15 1j1iA1 ALA 193 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1j1iA1 THR 194 H 0.01 0.10 -0.18 -0.55 8.28 7.66 1j1iA1 THR 194 HA -0.03 0.13 0.42 -0.75 4.39 4.16 1j1iA1 THR 194 HB 0.04 0.23 0.14 -0.04 4.32 4.68 1j1iA1 THR 194 HG23 -0.01 -0.03 -0.00 -0.04 1.22 1.14 1j1iA1 ARG 195 H 0.01 0.61 -0.19 -0.55 8.46 8.34 1j1iA1 ARG 195 HA 0.17 -0.02 0.46 -0.75 4.34 4.20 1j1iA1 ARG 195 HB2 0.03 0.24 -0.02 -0.04 1.90 2.11 1j1iA1 ARG 195 HB3 -0.06 0.02 0.07 -0.04 1.80 1.79 1j1iA1 ARG 195 HG2 -0.18 -0.05 -0.20 -0.04 1.67 1.20 1j1iA1 ARG 195 HG3 -0.24 -0.07 0.06 -0.04 1.67 1.38 1j1iA1 ARG 195 HD2 -0.51 0.08 0.03 -0.04 3.22 2.77 1j1iA1 ARG 195 HD3 -0.29 -0.02 -0.00 -0.04 3.22 2.87 1j1iA1 LYS 196 H -0.03 0.56 -0.16 -0.55 8.42 8.25 1j1iA1 LYS 196 HA -0.04 -0.00 0.46 -0.75 4.32 3.98 1j1iA1 LYS 196 HB2 -0.03 0.04 0.17 -0.04 1.87 2.01 1j1iA1 LYS 196 HB3 -0.03 0.13 0.20 -0.04 1.79 2.06 1j1iA1 LYS 196 HG2 -0.02 -0.00 -0.16 -0.04 1.46 1.24 1j1iA1 LYS 196 HG3 -0.02 -0.05 0.06 -0.04 1.46 1.41 1j1iA1 LYS 196 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 1j1iA1 LYS 196 HD3 0.01 0.03 0.01 -0.04 1.68 1.68 1j1iA1 LYS 196 HE2 0.01 -0.02 0.00 -0.04 2.99 2.93 1j1iA1 LYS 196 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1j1iA1 ALA 197 H -0.09 0.53 -0.10 -0.55 8.40 8.19 1j1iA1 ALA 197 HA -0.41 0.01 0.51 -0.75 4.34 3.69 1j1iA1 ALA 197 HB3 -0.31 0.05 0.18 -0.04 1.41 1.29 1j1iA1 TYR 198 H -0.04 0.52 -0.20 -0.55 8.29 8.02 1j1iA1 TYR 198 HA -0.32 -0.01 0.43 -0.75 4.56 3.90 1j1iA1 TYR 198 HB2 -0.17 0.06 0.15 -0.04 3.06 3.07 1j1iA1 TYR 198 HB3 0.03 0.18 0.23 -0.04 2.98 3.37 1j1iA1 TYR 198 HD2 0.12 0.10 -0.07 -0.04 7.15 7.26 1j1iA1 TYR 198 HE2 0.21 -0.08 -0.03 -0.04 6.85 6.91 1j1iA1 VAL 199 H 0.01 0.63 -0.10 -0.55 8.24 8.23 1j1iA1 VAL 199 HA -0.12 -0.01 0.45 -0.75 4.13 3.70 1j1iA1 VAL 199 HB -0.03 0.15 0.20 -0.04 2.12 2.40 1j1iA1 VAL 199 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.80 1j1iA1 VAL 199 HG23 0.04 0.05 0.07 -0.04 0.95 1.07 1j1iA1 ALA 200 H -0.14 0.52 -0.15 -0.55 8.40 8.08 1j1iA1 ALA 200 HA 0.01 -0.00 0.48 -0.75 4.34 4.07 1j1iA1 ALA 200 HB3 -0.06 0.03 0.16 -0.04 1.41 1.50 1j1iA1 THR 201 H -0.27 0.64 -0.11 -0.55 8.28 8.00 1j1iA1 THR 201 HA 0.09 0.06 0.49 -0.75 4.39 4.27 1j1iA1 THR 201 HB -0.19 0.10 0.22 -0.04 4.32 4.41 1j1iA1 THR 201 HG23 0.23 -0.04 -0.12 -0.04 1.22 1.25 1j1iA1 MET 202 H -0.25 0.68 -0.05 -0.55 8.47 8.30 1j1iA1 MET 202 HA -0.01 -0.05 0.47 -0.75 4.52 4.17 1j1iA1 MET 202 HB2 -0.23 0.15 0.15 -0.04 2.15 2.17 1j1iA1 MET 202 HB3 -0.09 -0.05 0.07 -0.04 2.03 1.91 1j1iA1 MET 202 HG2 -1.13 0.25 0.10 -0.04 2.63 1.81 1j1iA1 MET 202 HG3 -0.48 -0.03 0.04 -0.04 2.56 2.05 1j1iA1 MET 202 HE3 0.06 0.00 0.05 -0.04 2.10 2.17 1j1iA1 GLN 203 H -0.01 0.48 -0.26 -0.55 8.47 8.13 1j1iA1 GLN 203 HA 0.01 0.01 0.43 -0.75 4.36 4.06 1j1iA1 GLN 203 HB2 0.02 0.12 0.16 -0.04 2.15 2.41 1j1iA1 GLN 203 HB3 0.08 0.11 0.20 -0.04 2.02 2.37 1j1iA1 GLN 203 HG2 0.05 -0.03 -0.16 -0.04 2.40 2.21 1j1iA1 GLN 203 HG3 0.02 -0.03 0.04 -0.04 2.39 2.38 1j1iA1 GLN 203 HE21 0.05 -0.01 -0.02 -0.04 6.97 6.94 1j1iA1 GLN 203 HE22 0.05 -0.01 -0.04 -0.04 7.69 7.64 1j1iA1 TRP 204 H 0.26 0.52 -0.06 -0.55 7.97 8.15 1j1iA1 TRP 204 HA 0.00 0.02 0.40 -0.75 4.62 4.28 1j1iA1 TRP 204 HB2 0.04 -0.02 0.11 -0.04 3.23 3.32 1j1iA1 TRP 204 HB3 0.03 0.18 0.21 -0.04 3.23 3.60 1j1iA1 TRP 204 HD1 0.01 0.01 -0.05 -0.04 7.22 7.15 1j1iA1 TRP 204 HE1 -0.02 0.02 -0.02 -0.04 10.20 10.14 1j1iA1 TRP 204 HE3 -0.01 0.12 -0.12 -0.04 7.59 7.54 1j1iA1 TRP 204 HZ2 -0.06 0.06 0.04 -0.04 7.44 7.43 1j1iA1 TRP 204 HZ3 -0.09 0.02 0.02 -0.04 7.13 7.03 1j1iA1 TRP 204 HH2 -0.14 0.07 0.07 -0.04 7.19 7.15 1j1iA1 ILE 205 H 0.26 0.43 -0.16 -0.55 8.25 8.24 1j1iA1 ILE 205 HA -0.22 0.04 0.34 -0.75 4.18 3.59 1j1iA1 ILE 205 HB 0.08 0.13 0.15 -0.04 1.89 2.21 1j1iA1 ILE 205 HG12 0.33 -0.08 -0.02 -0.04 1.49 1.68 1j1iA1 ILE 205 HG13 0.43 0.20 0.09 -0.04 1.21 1.89 1j1iA1 ILE 205 HG23 0.03 -0.03 -0.23 -0.04 0.93 0.66 1j1iA1 ILE 205 HD13 0.17 -0.03 -0.04 -0.04 0.88 0.93 1j1iA1 ARG 206 H -0.03 0.67 -0.15 -0.55 8.46 8.40 1j1iA1 ARG 206 HA -0.05 -0.04 0.38 -0.75 4.34 3.88 1j1iA1 ARG 206 HB2 -0.02 0.31 0.25 -0.04 1.90 2.41 1j1iA1 ARG 206 HB3 -0.04 0.06 0.07 -0.04 1.80 1.85 1j1iA1 ARG 206 HG2 -0.01 -0.05 0.04 -0.04 1.67 1.61 1j1iA1 ARG 206 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.61 1j1iA1 ARG 206 HD2 -0.03 0.03 -0.09 -0.04 3.22 3.09 1j1iA1 ARG 206 HD3 -0.02 -0.03 0.05 -0.04 3.22 3.18 1j1iA1 GLU 207 H -0.16 0.54 -0.19 -0.55 8.60 8.25 1j1iA1 GLU 207 HA -0.11 0.03 0.48 -0.75 4.29 3.93 1j1iA1 GLU 207 HB2 -0.25 0.08 0.14 -0.04 2.09 2.02 1j1iA1 GLU 207 HB3 -0.14 -0.07 0.12 -0.04 1.99 1.86 1j1iA1 GLU 207 HG2 -0.05 -0.05 0.03 -0.04 2.34 2.23 1j1iA1 GLU 207 HG3 -0.05 0.16 0.09 -0.04 2.34 2.49 1j1iA1 GLN 208 H -0.38 0.35 -0.43 -0.55 8.47 7.46 1j1iA1 GLN 208 HA -0.29 0.11 0.84 -0.75 4.36 4.27 1j1iA1 GLN 208 HB2 -0.58 0.18 0.14 -0.04 2.15 1.84 1j1iA1 GLN 208 HB3 -0.54 -0.08 0.15 -0.04 2.02 1.50 1j1iA1 GLN 208 HG2 -1.65 0.51 0.09 -0.04 2.40 1.32 1j1iA1 GLN 208 HG3 -2.25 -0.17 0.02 -0.04 2.39 -0.05 1j1iA1 GLN 208 HE21 -0.41 -0.05 -0.08 -0.04 6.97 6.39 1j1iA1 GLN 208 HE22 -1.18 0.16 -0.04 -0.04 7.69 6.59 1j1iA1 GLY 209 H -0.12 0.29 -0.10 -0.55 8.43 7.94 1j1iA1 GLY 209 HA2 -0.02 0.02 0.32 -0.51 4.01 3.82 1j1iA1 GLY 209 HA3 0.04 0.09 0.68 -0.51 4.01 4.31 1j1iA1 GLY 210 H -0.08 0.48 0.07 -0.55 8.43 8.35 1j1iA1 GLY 210 HA2 0.04 -0.06 0.23 -0.51 4.01 3.70 1j1iA1 GLY 210 HA3 0.14 0.23 0.79 -0.51 4.01 4.66 1j1iA1 LEU 211 H 0.08 0.16 0.07 -0.55 8.37 8.13 1j1iA1 LEU 211 HA -0.08 0.15 0.75 -0.75 4.35 4.42 1j1iA1 LEU 211 HB2 0.09 -0.01 0.08 -0.04 1.64 1.75 1j1iA1 LEU 211 HB3 0.06 -0.06 0.19 -0.04 1.64 1.79 1j1iA1 LEU 211 HG 0.15 0.02 -0.00 -0.04 1.64 1.76 1j1iA1 LEU 211 HD13 0.08 -0.02 -0.00 -0.04 0.93 0.95 1j1iA1 LEU 211 HD23 -0.13 0.01 -0.23 -0.04 0.89 0.49 1j1iA1 PHE 212 H -0.60 0.34 0.08 -0.55 8.34 7.61 1j1iA1 PHE 212 HA -0.18 -0.03 0.59 -0.75 4.62 4.25 1j1iA1 PHE 212 HB2 -0.03 0.08 -0.12 -0.04 3.15 3.04 1j1iA1 PHE 212 HB3 -0.05 0.02 -0.58 -0.04 3.06 2.40 1j1iA1 PHE 212 HD2 -0.03 -0.04 -0.61 -0.04 7.28 6.56 1j1iA1 PHE 212 HE2 -0.05 0.07 -0.23 -0.04 7.38 7.13 1j1iA1 PHE 212 HZ -0.06 0.04 -0.05 -0.04 7.32 7.21 1j1iA1 TYR 213 H 0.29 0.94 0.35 -0.55 8.29 9.32 1j1iA1 TYR 213 HA 0.00 0.12 0.83 -0.75 4.56 4.76 1j1iA1 TYR 213 HB2 0.26 0.06 -0.01 -0.04 3.06 3.33 1j1iA1 TYR 213 HB3 0.16 -0.04 0.06 -0.04 2.98 3.12 1j1iA1 TYR 213 HD2 -0.05 0.02 -0.02 -0.04 7.15 7.05 1j1iA1 TYR 213 HE2 0.01 0.00 -0.06 -0.04 6.85 6.76 1j1iA1 ASP 214 H 0.25 0.11 0.16 -0.55 8.40 8.37 1j1iA1 ASP 214 HA 0.18 0.19 0.56 -0.75 4.63 4.80 1j1iA1 ASP 214 HB2 0.16 0.09 0.14 -0.04 2.71 3.06 1j1iA1 ASP 214 HB3 0.18 -0.12 0.12 -0.04 2.70 2.83 1j1iA1 PRO 215 HA 0.11 0.09 0.40 -0.51 4.44 4.52 1j1iA1 PRO 215 HB2 0.04 0.03 0.04 -0.04 2.28 2.36 1j1iA1 PRO 215 HB3 0.02 0.09 0.08 -0.04 2.02 2.17 1j1iA1 PRO 215 HG2 0.00 0.06 0.09 -0.04 2.03 2.15 1j1iA1 PRO 215 HG3 0.01 0.03 0.10 -0.04 2.03 2.13 1j1iA1 PRO 215 HD2 0.05 0.09 0.24 -0.04 3.68 4.02 1j1iA1 PRO 215 HD3 0.06 0.18 0.28 -0.04 3.65 4.13 1j1iA1 GLU 216 H 0.11 0.06 -0.37 -0.55 8.60 7.85 1j1iA1 GLU 216 HA 0.06 0.15 0.35 -0.75 4.29 4.10 1j1iA1 GLU 216 HB2 0.11 -0.07 0.01 -0.04 2.09 2.09 1j1iA1 GLU 216 HB3 0.08 0.08 -0.04 -0.04 1.99 2.06 1j1iA1 GLU 216 HG2 0.06 -0.06 0.01 -0.04 2.34 2.31 1j1iA1 GLU 216 HG3 0.05 0.03 0.00 -0.04 2.34 2.38 1j1iA1 PHE 217 H 0.27 0.22 -0.28 -0.55 8.34 7.99 1j1iA1 PHE 217 HA -0.00 0.11 0.43 -0.75 4.62 4.40 1j1iA1 PHE 217 HB2 0.05 -0.10 0.10 -0.04 3.15 3.16 1j1iA1 PHE 217 HB3 0.07 0.08 0.07 -0.04 3.06 3.25 1j1iA1 PHE 217 HD2 -0.25 0.00 -0.12 -0.04 7.28 6.87 1j1iA1 PHE 217 HE2 -0.51 0.00 -0.12 -0.04 7.38 6.72 1j1iA1 PHE 217 HZ -0.24 0.01 0.01 -0.04 7.32 7.07 1j1iA1 ILE 218 H 0.24 0.28 -0.20 -0.55 8.25 8.02 1j1iA1 ILE 218 HA 0.06 0.03 0.31 -0.75 4.18 3.83 1j1iA1 ILE 218 HB 0.16 0.11 0.05 -0.04 1.89 2.17 1j1iA1 ILE 218 HG12 0.44 -0.02 -0.10 -0.04 1.49 1.77 1j1iA1 ILE 218 HG13 0.39 0.00 -0.11 -0.04 1.21 1.45 1j1iA1 ILE 218 HG23 0.30 -0.00 -0.14 -0.04 0.93 1.04 1j1iA1 ILE 218 HD13 0.22 -0.00 -0.21 -0.04 0.88 0.85 1j1iA1 ARG 219 H 0.05 0.31 -0.40 -0.55 8.46 7.86 1j1iA1 ARG 219 HA 0.03 0.28 0.33 -0.75 4.34 4.22 1j1iA1 ARG 219 HB2 0.04 -0.02 0.11 -0.04 1.90 1.98 1j1iA1 ARG 219 HB3 0.01 0.05 0.01 -0.04 1.80 1.82 1j1iA1 ARG 219 HG2 0.01 -0.00 0.16 -0.04 1.67 1.80 1j1iA1 ARG 219 HG3 0.02 0.15 0.17 -0.04 1.67 1.97 1j1iA1 ARG 219 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 1j1iA1 ARG 219 HD3 0.01 -0.02 0.03 -0.04 3.22 3.21 1j1iA1 LYS 220 H -0.12 0.33 -0.72 -0.55 8.42 7.35 1j1iA1 LYS 220 HA -0.08 0.07 0.53 -0.75 4.32 4.09 1j1iA1 LYS 220 HB2 -0.36 0.33 0.15 -0.04 1.87 1.95 1j1iA1 LYS 220 HB3 -0.26 -0.06 0.06 -0.04 1.79 1.49 1j1iA1 LYS 220 HG2 -0.13 -0.09 0.03 -0.04 1.46 1.23 1j1iA1 LYS 220 HG3 -0.08 -0.02 0.05 -0.04 1.46 1.36 1j1iA1 LYS 220 HD2 -0.04 -0.01 -0.16 -0.04 1.69 1.44 1j1iA1 LYS 220 HD3 -0.06 0.25 0.13 -0.04 1.68 1.95 1j1iA1 LYS 220 HE2 0.01 -0.09 -0.04 -0.04 2.99 2.82 1j1iA1 LYS 220 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.88 1j1iA1 VAL 221 H -0.08 0.43 -0.33 -0.55 8.24 7.71 1j1iA1 VAL 221 HA -0.09 0.03 0.46 -0.75 4.13 3.78 1j1iA1 VAL 221 HB 0.01 0.05 0.10 -0.04 2.12 2.25 1j1iA1 VAL 221 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.75 1j1iA1 VAL 221 HG23 -0.06 -0.01 -0.02 -0.04 0.95 0.82 1j1iA1 GLN 222 H -0.03 0.14 0.24 -0.55 8.47 8.28 1j1iA1 GLN 222 HA 0.01 0.15 0.85 -0.75 4.36 4.61 1j1iA1 GLN 222 HB2 -0.01 -0.00 0.07 -0.04 2.15 2.17 1j1iA1 GLN 222 HB3 0.00 -0.05 0.08 -0.04 2.02 2.01 1j1iA1 GLN 222 HG2 -0.02 -0.00 -0.12 -0.04 2.40 2.22 1j1iA1 GLN 222 HG3 -0.04 0.32 -0.17 -0.04 2.39 2.46 1j1iA1 GLN 222 HE21 -0.02 -0.07 0.01 -0.04 6.97 6.85 1j1iA1 GLN 222 HE22 -0.02 0.02 -0.00 -0.04 7.69 7.65 1j1iA1 VAL 223 H 0.02 -0.03 0.03 -0.55 8.24 7.70 1j1iA1 VAL 223 HA 0.04 0.14 0.50 -0.75 4.13 4.06 1j1iA1 VAL 223 HB 0.03 -0.13 -0.05 -0.04 2.12 1.93 1j1iA1 VAL 223 HG13 0.04 0.10 -0.34 -0.04 0.97 0.73 1j1iA1 VAL 223 HG23 0.01 -0.00 -0.03 -0.04 0.95 0.88 1j1iA1 PRO 224 HA 0.39 0.27 0.60 -0.51 4.44 5.19 1j1iA1 PRO 224 HB2 0.06 -0.04 0.03 -0.04 2.28 2.29 1j1iA1 PRO 224 HB3 0.25 0.02 0.15 -0.04 2.02 2.40 1j1iA1 PRO 224 HG2 -0.02 -0.04 0.33 -0.04 2.03 2.26 1j1iA1 PRO 224 HG3 -0.05 -0.00 0.17 -0.04 2.03 2.10 1j1iA1 PRO 224 HD2 0.03 0.18 0.30 -0.04 3.68 4.15 1j1iA1 PRO 224 HD3 0.08 0.10 0.23 -0.04 3.65 4.01 1j1iA1 THR 225 H 0.47 0.69 0.41 -0.55 8.28 9.30 1j1iA1 THR 225 HA 0.18 0.29 1.11 -0.75 4.39 5.22 1j1iA1 THR 225 HB 0.13 -0.02 -0.07 -0.04 4.32 4.32 1j1iA1 THR 225 HG23 -0.02 -0.04 -0.25 -0.04 1.22 0.87 1j1iA1 LEU 226 H -0.26 0.62 0.42 -0.55 8.37 8.60 1j1iA1 LEU 226 HA -0.28 0.19 0.91 -0.75 4.35 4.41 1j1iA1 LEU 226 HB2 -2.40 0.06 -0.02 -0.04 1.64 -0.76 1j1iA1 LEU 226 HB3 -0.58 -0.14 0.13 -0.04 1.64 1.02 1j1iA1 LEU 226 HG -1.01 0.05 -0.09 -0.04 1.64 0.54 1j1iA1 LEU 226 HD13 -0.34 -0.02 -0.19 -0.04 0.93 0.33 1j1iA1 LEU 226 HD23 -0.10 0.01 -0.33 -0.04 0.89 0.43 1j1iA1 VAL 227 H 0.01 0.80 0.25 -0.55 8.24 8.74 1j1iA1 VAL 227 HA -0.07 0.13 0.95 -0.75 4.13 4.39 1j1iA1 VAL 227 HB 0.08 -0.00 0.22 -0.04 2.12 2.38 1j1iA1 VAL 227 HG13 0.05 -0.03 -0.07 -0.04 0.97 0.88 1j1iA1 VAL 227 HG23 -0.00 0.02 -0.13 -0.04 0.95 0.80 1j1iA1 VAL 228 H 0.04 0.87 0.42 -0.55 8.24 9.03 1j1iA1 VAL 228 HA 0.16 0.29 0.94 -0.75 4.13 4.76 1j1iA1 VAL 228 HB 0.23 -0.11 0.11 -0.04 2.12 2.31 1j1iA1 VAL 228 HG13 0.37 -0.02 -0.12 -0.04 0.97 1.15 1j1iA1 VAL 228 HG23 0.13 0.03 -0.18 -0.04 0.95 0.89 1j1iA1 GLN 229 H 0.06 0.63 0.37 -0.55 8.47 8.98 1j1iA1 GLN 229 HA 0.05 -0.01 0.93 -0.75 4.36 4.58 1j1iA1 GLN 229 HB2 0.05 0.03 -0.29 -0.04 2.15 1.90 1j1iA1 GLN 229 HB3 0.02 0.00 -0.01 -0.04 2.02 1.99 1j1iA1 GLN 229 HG2 -0.06 -0.04 -0.01 -0.04 2.40 2.24 1j1iA1 GLN 229 HG3 -0.02 0.12 -0.34 -0.04 2.39 2.11 1j1iA1 GLN 229 HE21 0.07 0.03 0.11 -0.04 6.97 7.14 1j1iA1 GLN 229 HE22 0.01 0.32 0.08 -0.04 7.69 8.06 1j1iA1 GLY 230 H 0.04 0.16 0.19 -0.55 8.43 8.26 1j1iA1 GLY 230 HA2 0.01 0.13 0.74 -0.51 4.01 4.38 1j1iA1 GLY 230 HA3 0.03 0.21 0.24 -0.51 4.01 3.98 1j1iA1 LYS 231 H -0.03 0.70 0.41 -0.55 8.42 8.94 1j1iA1 LYS 231 HA -0.04 0.05 0.47 -0.75 4.32 4.04 1j1iA1 LYS 231 HB2 -0.07 0.12 0.19 -0.04 1.87 2.07 1j1iA1 LYS 231 HB3 -0.04 -0.05 0.04 -0.04 1.79 1.70 1j1iA1 LYS 231 HG2 -0.01 -0.01 0.08 -0.04 1.46 1.48 1j1iA1 LYS 231 HG3 -0.02 0.02 -0.03 -0.04 1.46 1.38 1j1iA1 LYS 231 HD2 -0.06 -0.06 0.01 -0.04 1.69 1.54 1j1iA1 LYS 231 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 1j1iA1 LYS 231 HE2 -0.03 0.04 -0.11 -0.04 2.99 2.84 1j1iA1 LYS 231 HE3 -0.10 -0.05 -0.19 -0.04 2.99 2.61 1j1iA1 ASP 232 H -0.00 0.31 -0.06 -0.55 8.40 8.10 1j1iA1 ASP 232 HA -0.01 0.23 0.74 -0.75 4.63 4.84 1j1iA1 ASP 232 HB2 0.02 -0.04 -0.16 -0.04 2.71 2.49 1j1iA1 ASP 232 HB3 0.01 0.05 0.09 -0.04 2.70 2.80 1j1iA1 ASP 233 H -0.01 0.37 -0.45 -0.55 8.40 7.75 1j1iA1 ASP 233 HA -0.04 -0.17 0.30 -0.75 4.63 3.97 1j1iA1 ASP 233 HB2 0.03 0.06 0.05 -0.04 2.71 2.81 1j1iA1 ASP 233 HB3 0.01 0.33 0.08 -0.04 2.70 3.08 1j1iA1 LYS 234 H -0.11 0.09 0.19 -0.55 8.42 8.04 1j1iA1 LYS 234 HA -0.07 0.18 0.58 -0.75 4.32 4.25 1j1iA1 LYS 234 HB2 -0.13 -0.01 0.09 -0.04 1.87 1.78 1j1iA1 LYS 234 HB3 -0.09 0.01 0.05 -0.04 1.79 1.72 1j1iA1 LYS 234 HG2 -0.05 -0.02 -0.02 -0.04 1.46 1.32 1j1iA1 LYS 234 HG3 -0.07 0.12 0.03 -0.04 1.46 1.50 1j1iA1 LYS 234 HD2 -0.09 0.23 0.11 -0.04 1.69 1.90 1j1iA1 LYS 234 HD3 -0.06 -0.06 0.04 -0.04 1.68 1.55 1j1iA1 LYS 234 HE2 -0.04 -0.06 0.02 -0.04 2.99 2.87 1j1iA1 LYS 234 HE3 -0.04 0.01 0.03 -0.04 2.99 2.95 1j1iA1 VAL 235 H -0.23 -0.09 -0.04 -0.55 8.24 7.33 1j1iA1 VAL 235 HA -0.18 0.17 0.56 -0.75 4.13 3.93 1j1iA1 VAL 235 HB -1.09 -0.08 0.13 -0.04 2.12 1.03 1j1iA1 VAL 235 HG13 -0.27 0.01 -0.08 -0.04 0.97 0.59 1j1iA1 VAL 235 HG23 -0.41 -0.01 0.02 -0.04 0.95 0.51 1j1iA1 VAL 236 H -0.08 -0.03 -0.11 -0.55 8.24 7.46 1j1iA1 VAL 236 HA 0.00 0.30 0.85 -0.75 4.13 4.53 1j1iA1 VAL 236 HB 0.19 -0.14 0.14 -0.04 2.12 2.26 1j1iA1 VAL 236 HG13 0.13 0.03 -0.16 -0.04 0.97 0.93 1j1iA1 VAL 236 HG23 0.17 0.03 -0.20 -0.04 0.95 0.91 1j1iA1 PRO 237 HA -0.04 0.23 0.39 -0.51 4.44 4.50 1j1iA1 PRO 237 HB2 -0.05 -0.15 -0.00 -0.04 2.28 2.03 1j1iA1 PRO 237 HB3 -0.05 0.02 0.09 -0.04 2.02 2.05 1j1iA1 PRO 237 HG2 -0.04 0.13 0.05 -0.04 2.03 2.13 1j1iA1 PRO 237 HG3 -0.04 0.12 -0.03 -0.04 2.03 2.04 1j1iA1 PRO 237 HD2 -0.02 0.06 0.13 -0.04 3.68 3.81 1j1iA1 PRO 237 HD3 -0.03 0.42 0.00 -0.04 3.65 4.00 1j1iA1 VAL 238 H -0.08 0.26 0.20 -0.55 8.24 8.06 1j1iA1 VAL 238 HA -0.15 0.10 0.39 -0.75 4.13 3.72 1j1iA1 VAL 238 HB -0.10 0.16 0.20 -0.04 2.12 2.34 1j1iA1 VAL 238 HG13 -0.13 0.00 0.01 -0.04 0.97 0.82 1j1iA1 VAL 238 HG23 -0.32 -0.01 -0.05 -0.04 0.95 0.52 1j1iA1 GLU 239 H -0.16 0.13 -0.24 -0.55 8.60 7.79 1j1iA1 GLU 239 HA -0.34 0.07 0.33 -0.75 4.29 3.59 1j1iA1 GLU 239 HB2 -0.06 0.04 -0.06 -0.04 2.09 1.98 1j1iA1 GLU 239 HB3 -0.01 0.03 -0.03 -0.04 1.99 1.94 1j1iA1 GLU 239 HG2 0.01 0.05 -0.01 -0.04 2.34 2.35 1j1iA1 GLU 239 HG3 0.06 0.03 0.01 -0.04 2.34 2.39 1j1iA1 THR 240 H -0.10 0.42 -0.57 -0.55 8.28 7.48 1j1iA1 THR 240 HA -0.10 0.00 0.30 -0.75 4.39 3.84 1j1iA1 THR 240 HB 0.06 0.08 -0.09 -0.04 4.32 4.33 1j1iA1 THR 240 HG23 -0.07 -0.02 -0.09 -0.04 1.22 1.01 1j1iA1 ALA 241 H -0.09 0.39 -0.25 -0.55 8.40 7.90 1j1iA1 ALA 241 HA 0.33 0.04 0.39 -0.75 4.34 4.35 1j1iA1 ALA 241 HB3 -0.01 0.04 0.00 -0.04 1.41 1.40 1j1iA1 TYR 242 H -0.21 0.28 -0.23 -0.55 8.29 7.57 1j1iA1 TYR 242 HA 0.05 0.06 0.33 -0.75 4.56 4.24 1j1iA1 TYR 242 HB2 0.01 0.15 0.10 -0.04 3.06 3.28 1j1iA1 TYR 242 HB3 0.01 0.00 0.02 -0.04 2.98 2.97 1j1iA1 TYR 242 HD2 0.02 -0.01 -0.09 -0.04 7.15 7.03 1j1iA1 TYR 242 HE2 0.01 -0.02 -0.08 -0.04 6.85 6.71 1j1iA1 LYS 243 H 0.05 0.35 -0.34 -0.55 8.42 7.93 1j1iA1 LYS 243 HA 0.04 0.06 0.46 -0.75 4.32 4.12 1j1iA1 LYS 243 HB2 -0.04 0.00 0.06 -0.04 1.87 1.85 1j1iA1 LYS 243 HB3 -0.18 0.10 0.09 -0.04 1.79 1.76 1j1iA1 LYS 243 HG2 -0.10 0.00 -0.11 -0.04 1.46 1.21 1j1iA1 LYS 243 HG3 -0.03 0.01 0.03 -0.04 1.46 1.43 1j1iA1 LYS 243 HD2 -0.07 -0.01 -0.02 -0.04 1.69 1.55 1j1iA1 LYS 243 HD3 -0.14 -0.05 -0.02 -0.04 1.68 1.42 1j1iA1 LYS 243 HE2 -0.05 -0.00 -0.00 -0.04 2.99 2.89 1j1iA1 LYS 243 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.94 1j1iA1 PHE 244 H 0.09 0.51 -0.11 -0.55 8.34 8.28 1j1iA1 PHE 244 HA 0.07 -0.01 0.37 -0.75 4.62 4.29 1j1iA1 PHE 244 HB2 0.06 0.09 0.17 -0.04 3.15 3.44 1j1iA1 PHE 244 HB3 0.07 0.00 -0.08 -0.04 3.06 3.01 1j1iA1 PHE 244 HD2 0.07 0.00 -0.11 -0.04 7.28 7.20 1j1iA1 PHE 244 HE2 0.12 0.03 -0.15 -0.04 7.38 7.33 1j1iA1 PHE 244 HZ 0.13 0.00 -0.33 -0.04 7.32 7.08 1j1iA1 LEU 245 H 0.22 0.54 -0.26 -0.55 8.37 8.32 1j1iA1 LEU 245 HA 0.11 0.08 0.32 -0.75 4.35 4.10 1j1iA1 LEU 245 HB2 0.14 0.06 0.07 -0.04 1.64 1.86 1j1iA1 LEU 245 HB3 0.07 0.01 -0.04 -0.04 1.64 1.63 1j1iA1 LEU 245 HG 0.19 0.11 -0.05 -0.04 1.64 1.84 1j1iA1 LEU 245 HD13 0.18 -0.06 -0.13 -0.04 0.93 0.88 1j1iA1 LEU 245 HD23 0.10 0.02 -0.34 -0.04 0.89 0.62 1j1iA1 ASP 246 H 0.09 0.22 -0.44 -0.55 8.40 7.71 1j1iA1 ASP 246 HA 0.02 0.06 0.48 -0.75 4.63 4.44 1j1iA1 ASP 246 HB2 0.04 -0.00 0.09 -0.04 2.71 2.79 1j1iA1 ASP 246 HB3 0.03 0.07 0.14 -0.04 2.70 2.90 1j1iA1 LEU 247 H 0.08 0.36 -0.15 -0.55 8.37 8.12 1j1iA1 LEU 247 HA 0.04 0.04 0.49 -0.75 4.35 4.17 1j1iA1 LEU 247 HB2 0.12 0.03 0.05 -0.04 1.64 1.80 1j1iA1 LEU 247 HB3 0.07 -0.06 -0.15 -0.04 1.64 1.46 1j1iA1 LEU 247 HG 0.02 0.14 0.02 -0.04 1.64 1.78 1j1iA1 LEU 247 HD13 -0.01 -0.05 -0.07 -0.04 0.93 0.76 1j1iA1 LEU 247 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.81 1j1iA1 ILE 248 H 0.11 0.63 -0.03 -0.55 8.25 8.41 1j1iA1 ILE 248 HA 0.05 0.18 0.71 -0.75 4.18 4.36 1j1iA1 ILE 248 HB 0.10 -0.01 0.06 -0.04 1.89 2.00 1j1iA1 ILE 248 HG12 0.10 0.20 -0.04 -0.04 1.49 1.71 1j1iA1 ILE 248 HG13 0.21 -0.05 -0.03 -0.04 1.21 1.30 1j1iA1 ILE 248 HG23 0.06 -0.01 -0.21 -0.04 0.93 0.73 1j1iA1 ILE 248 HD13 0.11 -0.05 -0.09 -0.04 0.88 0.81 1j1iA1 ASP 249 H 0.02 0.28 0.17 -0.55 8.40 8.31 1j1iA1 ASP 249 HA -0.02 0.10 0.31 -0.75 4.63 4.27 1j1iA1 ASP 249 HB2 -0.00 0.05 0.15 -0.04 2.71 2.86 1j1iA1 ASP 249 HB3 -0.00 0.01 0.08 -0.04 2.70 2.75 1j1iA1 ASP 250 H 0.03 0.18 -0.24 -0.55 8.40 7.83 1j1iA1 ASP 250 HA -0.11 0.21 0.90 -0.75 4.63 4.87 1j1iA1 ASP 250 HB2 0.06 0.02 -0.04 -0.04 2.71 2.70 1j1iA1 ASP 250 HB3 0.15 0.09 -0.10 -0.04 2.70 2.80 1j1iA1 SER 251 H -0.04 0.45 -0.43 -0.55 8.46 7.89 1j1iA1 SER 251 HA 0.29 0.23 1.16 -0.75 4.49 5.42 1j1iA1 SER 251 HB2 0.10 -0.08 -0.09 -0.04 3.95 3.84 1j1iA1 SER 251 HB3 0.09 -0.09 -0.12 -0.04 3.93 3.77 1j1iA1 TRP 252 H 0.47 0.78 0.48 -0.55 7.97 9.16 1j1iA1 TRP 252 HA 0.03 0.13 0.76 -0.75 4.62 4.79 1j1iA1 TRP 252 HB2 -0.09 0.04 0.17 -0.04 3.23 3.31 1j1iA1 TRP 252 HB3 -0.01 -0.04 0.03 -0.04 3.23 3.17 1j1iA1 TRP 252 HD1 0.06 -0.04 0.03 -0.04 7.22 7.23 1j1iA1 TRP 252 HE1 0.06 -0.03 -0.02 -0.04 10.20 10.17 1j1iA1 TRP 252 HE3 0.19 0.16 0.04 -0.04 7.59 7.94 1j1iA1 TRP 252 HZ2 0.04 -0.03 -0.03 -0.04 7.44 7.38 1j1iA1 TRP 252 HZ3 0.13 0.06 0.05 -0.04 7.13 7.32 1j1iA1 TRP 252 HH2 0.03 -0.00 -0.03 -0.04 7.19 7.15 1j1iA1 GLY 253 H 0.21 0.22 0.20 -0.55 8.43 8.51 1j1iA1 GLY 253 HA2 0.13 0.23 1.06 -0.51 4.01 4.93 1j1iA1 GLY 253 HA3 0.14 0.00 0.29 -0.51 4.01 3.93 1j1iA1 TYR 254 H 0.17 0.73 0.25 -0.55 8.29 8.89 1j1iA1 TYR 254 HA 0.05 0.15 0.81 -0.75 4.56 4.82 1j1iA1 TYR 254 HB2 -0.01 0.06 -0.15 -0.04 3.06 2.92 1j1iA1 TYR 254 HB3 0.01 -0.09 0.09 -0.04 2.98 2.95 1j1iA1 TYR 254 HD2 0.03 -0.01 -0.02 -0.04 7.15 7.11 1j1iA1 TYR 254 HE2 0.03 -0.03 -0.10 -0.04 6.85 6.71 1j1iA1 ILE 255 H -0.13 0.23 0.09 -0.55 8.25 7.89 1j1iA1 ILE 255 HA -0.08 0.21 0.93 -0.75 4.18 4.48 1j1iA1 ILE 255 HB -0.04 0.00 0.08 -0.04 1.89 1.90 1j1iA1 ILE 255 HG12 0.08 -0.02 -0.12 -0.04 1.49 1.39 1j1iA1 ILE 255 HG13 0.19 0.03 -0.06 -0.04 1.21 1.32 1j1iA1 ILE 255 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.79 1j1iA1 ILE 255 HD13 0.12 0.02 -0.20 -0.04 0.88 0.78 1j1iA1 ILE 256 H -0.12 0.67 0.37 -0.55 8.25 8.62 1j1iA1 ILE 256 HA -0.26 0.26 0.94 -0.75 4.18 4.37 1j1iA1 ILE 256 HB -0.03 -0.13 0.05 -0.04 1.89 1.74 1j1iA1 ILE 256 HG12 -0.39 0.09 -0.21 -0.04 1.49 0.94 1j1iA1 ILE 256 HG13 -0.31 0.00 -0.32 -0.04 1.21 0.54 1j1iA1 ILE 256 HG23 -0.11 0.05 -0.13 -0.04 0.93 0.69 1j1iA1 ILE 256 HD13 0.25 -0.02 -0.15 -0.04 0.88 0.91 1j1iA1 PRO 257 HA -0.19 -0.00 0.65 -0.51 4.44 4.39 1j1iA1 PRO 257 HB2 -0.79 0.03 0.05 -0.04 2.28 1.52 1j1iA1 PRO 257 HB3 -0.26 0.06 0.09 -0.04 2.02 1.87 1j1iA1 PRO 257 HG2 -0.21 0.04 0.02 -0.04 2.03 1.84 1j1iA1 PRO 257 HG3 -0.17 0.08 0.06 -0.04 2.03 1.97 1j1iA1 PRO 257 HD2 -0.17 0.10 0.24 -0.04 3.68 3.81 1j1iA1 PRO 257 HD3 -0.17 0.24 0.19 -0.04 3.65 3.88 1j1iA1 HIS 258 H -0.19 0.13 0.17 -0.55 8.41 7.98 1j1iA1 HIS 258 HA 0.05 -0.01 0.34 -0.75 4.63 4.25 1j1iA1 HIS 258 HB2 0.05 0.19 0.00 -0.04 3.26 3.47 1j1iA1 HIS 258 HB3 0.08 -0.04 0.14 -0.04 3.20 3.34 1j1iA1 HIS 258 HD2 0.02 -0.00 0.06 -0.04 6.97 7.00 1j1iA1 HIS 258 HE1 0.01 0.04 -0.03 -0.04 7.75 7.73 1j1iA1 CYS 259 H 0.07 0.07 -0.09 -0.55 8.50 8.00 1j1iA1 CYS 259 HA 0.22 0.08 0.76 -0.75 4.58 4.88 1j1iA1 CYS 259 HB2 0.14 0.25 -0.38 -0.04 2.97 2.94 1j1iA1 CYS 259 HB3 0.05 -0.01 -0.01 -0.04 2.97 2.96 1j1iA1 GLY 260 H -0.01 0.04 0.03 -0.55 8.43 7.94 1j1iA1 GLY 260 HA2 -0.04 0.23 0.22 -0.51 4.01 3.91 1j1iA1 GLY 260 HA3 -0.12 0.13 0.25 -0.51 4.01 3.77 1j1iA1 HIS 261 H -0.19 0.83 0.33 -0.55 8.41 8.83 1j1iA1 HIS 261 HA -0.08 0.10 0.64 -0.75 4.63 4.54 1j1iA1 HIS 261 HB2 -0.25 -0.11 0.25 -0.04 3.26 3.10 1j1iA1 HIS 261 HB3 -0.66 0.12 0.18 -0.04 3.20 2.81 1j1iA1 HIS 261 HD2 0.02 0.02 0.02 -0.04 6.97 6.99 1j1iA1 HIS 261 HE1 0.06 0.26 0.14 -0.04 7.75 8.16 1j1iA1 TRP 262 H -0.11 0.11 -0.20 -0.55 7.97 7.23 1j1iA1 TRP 262 HA -0.31 0.26 0.97 -0.75 4.62 4.78 1j1iA1 TRP 262 HB2 -0.32 0.02 0.14 -0.04 3.23 3.02 1j1iA1 TRP 262 HB3 -0.33 -0.04 0.11 -0.04 3.23 2.93 1j1iA1 TRP 262 HD1 -0.36 0.24 -0.25 -0.04 7.22 6.80 1j1iA1 TRP 262 HE1 -0.01 0.00 -0.06 -0.04 10.20 10.09 1j1iA1 TRP 262 HE3 -0.35 -0.04 -0.05 -0.04 7.59 7.11 1j1iA1 TRP 262 HZ2 -0.07 0.03 -0.07 -0.04 7.44 7.29 1j1iA1 TRP 262 HZ3 -0.14 -0.01 -0.05 -0.04 7.13 6.89 1j1iA1 TRP 262 HH2 -0.11 0.01 -0.10 -0.04 7.19 6.95 1j1iA1 ALA 263 H -0.02 0.30 -0.19 -0.55 8.40 7.95 1j1iA1 ALA 263 HA 0.10 0.03 0.26 -0.75 4.34 3.97 1j1iA1 ALA 263 HB3 0.13 0.04 -0.07 -0.04 1.41 1.48 1j1iA1 MET 264 H -0.39 0.10 -0.28 -0.55 8.47 7.35 1j1iA1 MET 264 HA -0.17 0.09 0.21 -0.75 4.52 3.89 1j1iA1 MET 264 HB2 -0.35 0.05 0.00 -0.04 2.15 1.81 1j1iA1 MET 264 HB3 -1.04 -0.03 -0.03 -0.04 2.03 0.89 1j1iA1 MET 264 HG2 -0.67 0.21 -0.30 -0.04 2.63 1.83 1j1iA1 MET 264 HG3 -1.63 0.02 -0.11 -0.04 2.56 0.80 1j1iA1 MET 264 HE3 -0.93 0.02 0.00 -0.04 2.10 1.15 1j1iA1 ILE 265 H -0.16 0.19 -0.44 -0.55 8.25 7.29 1j1iA1 ILE 265 HA -0.08 0.18 0.78 -0.75 4.18 4.31 1j1iA1 ILE 265 HB -0.08 -0.02 0.10 -0.04 1.89 1.85 1j1iA1 ILE 265 HG12 -0.32 0.14 0.03 -0.04 1.49 1.30 1j1iA1 ILE 265 HG13 -0.49 -0.10 -0.07 -0.04 1.21 0.51 1j1iA1 ILE 265 HG23 0.03 -0.00 -0.10 -0.04 0.93 0.81 1j1iA1 ILE 265 HD13 -0.77 -0.03 -0.02 -0.04 0.88 0.02 1j1iA1 GLU 266 H -0.09 0.49 0.09 -0.55 8.60 8.55 1j1iA1 GLU 266 HA 0.07 0.08 0.47 -0.75 4.29 4.16 1j1iA1 GLU 266 HB2 -0.18 -0.01 0.03 -0.04 2.09 1.89 1j1iA1 GLU 266 HB3 -0.38 0.02 0.08 -0.04 1.99 1.67 1j1iA1 GLU 266 HG2 -0.65 0.06 0.05 -0.04 2.34 1.76 1j1iA1 GLU 266 HG3 -0.25 0.14 0.07 -0.04 2.34 2.25 1j1iA1 HIS 267 H 0.06 0.54 -0.22 -0.55 8.41 8.25 1j1iA1 HIS 267 HA 0.13 0.18 0.70 -0.75 4.63 4.89 1j1iA1 HIS 267 HB2 0.15 -0.03 0.14 -0.04 3.26 3.48 1j1iA1 HIS 267 HB3 0.14 -0.09 0.11 -0.04 3.20 3.32 1j1iA1 HIS 267 HD2 0.08 -0.14 -0.09 -0.04 6.97 6.78 1j1iA1 HIS 267 HE1 0.12 -0.02 0.02 -0.04 7.75 7.83 1j1iA1 PRO 268 HA 0.22 0.06 0.40 -0.51 4.44 4.61 1j1iA1 PRO 268 HB2 0.14 0.11 -0.13 -0.04 2.28 2.36 1j1iA1 PRO 268 HB3 0.11 0.17 0.04 -0.04 2.02 2.30 1j1iA1 PRO 268 HG2 0.12 -0.09 0.06 -0.04 2.03 2.08 1j1iA1 PRO 268 HG3 0.10 0.07 0.02 -0.04 2.03 2.18 1j1iA1 PRO 268 HD2 0.13 0.14 -0.09 -0.04 3.68 3.82 1j1iA1 PRO 268 HD3 0.10 0.37 -0.35 -0.04 3.65 3.73 1j1iA1 GLU 269 H 0.16 0.16 -0.12 -0.55 8.60 8.25 1j1iA1 GLU 269 HA 0.13 0.12 0.39 -0.75 4.29 4.17 1j1iA1 GLU 269 HB2 0.12 -0.04 0.05 -0.04 2.09 2.18 1j1iA1 GLU 269 HB3 0.10 0.05 -0.03 -0.04 1.99 2.06 1j1iA1 GLU 269 HG2 0.10 0.00 0.02 -0.04 2.34 2.43 1j1iA1 GLU 269 HG3 0.09 0.02 0.03 -0.04 2.34 2.44 1j1iA1 ASP 270 H 0.19 0.08 -0.28 -0.55 8.40 7.85 1j1iA1 ASP 270 HA 0.12 0.08 0.37 -0.75 4.63 4.44 1j1iA1 ASP 270 HB2 0.14 -0.01 0.06 -0.04 2.71 2.86 1j1iA1 ASP 270 HB3 0.24 0.10 0.09 -0.04 2.70 3.09 1j1iA1 PHE 271 H 0.35 0.62 -0.12 -0.55 8.34 8.64 1j1iA1 PHE 271 HA 0.14 0.01 0.28 -0.75 4.62 4.30 1j1iA1 PHE 271 HB2 0.16 -0.05 -0.21 -0.04 3.15 3.01 1j1iA1 PHE 271 HB3 0.14 0.12 -0.00 -0.04 3.06 3.28 1j1iA1 PHE 271 HD2 0.17 0.03 -0.21 -0.04 7.28 7.23 1j1iA1 PHE 271 HE2 0.18 0.02 -0.16 -0.04 7.38 7.37 1j1iA1 PHE 271 HZ 0.16 0.03 -0.17 -0.04 7.32 7.30 1j1iA1 ALA 272 H 0.25 0.72 -0.10 -0.55 8.40 8.72 1j1iA1 ALA 272 HA -0.00 -0.00 0.38 -0.75 4.34 3.96 1j1iA1 ALA 272 HB3 0.15 0.01 0.08 -0.04 1.41 1.61 1j1iA1 ASN 273 H 0.02 0.57 -0.19 -0.55 8.53 8.39 1j1iA1 ASN 273 HA -0.02 0.05 0.46 -0.75 4.76 4.50 1j1iA1 ASN 273 HB2 0.01 0.17 0.18 -0.04 2.88 3.20 1j1iA1 ASN 273 HB3 -0.03 -0.03 -0.04 -0.04 2.79 2.64 1j1iA1 ASN 273 HD21 0.03 -0.01 -0.02 -0.04 7.03 6.99 1j1iA1 ASN 273 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 1j1iA1 ALA 274 H -0.18 0.52 -0.16 -0.55 8.40 8.04 1j1iA1 ALA 274 HA -0.35 0.03 0.39 -0.75 4.34 3.66 1j1iA1 ALA 274 HB3 -0.68 0.02 0.03 -0.04 1.41 0.74 1j1iA1 THR 275 H -0.38 0.46 -0.34 -0.55 8.28 7.47 1j1iA1 THR 275 HA -0.22 0.01 0.39 -0.75 4.39 3.82 1j1iA1 THR 275 HB -0.28 0.14 0.08 -0.04 4.32 4.22 1j1iA1 THR 275 HG23 -0.16 -0.01 -0.19 -0.04 1.22 0.82 1j1iA1 LEU 276 H -0.11 0.55 -0.11 -0.55 8.37 8.14 1j1iA1 LEU 276 HA -0.02 0.03 0.34 -0.75 4.35 3.95 1j1iA1 LEU 276 HB2 -0.03 0.05 0.16 -0.04 1.64 1.78 1j1iA1 LEU 276 HB3 -0.03 -0.01 -0.05 -0.04 1.64 1.51 1j1iA1 LEU 276 HG 0.05 0.15 -0.01 -0.04 1.64 1.79 1j1iA1 LEU 276 HD13 0.14 -0.01 -0.12 -0.04 0.93 0.90 1j1iA1 LEU 276 HD23 0.25 -0.01 -0.03 -0.04 0.89 1.07 1j1iA1 SER 277 H -0.11 0.56 -0.22 -0.55 8.46 8.14 1j1iA1 SER 277 HA -0.10 0.02 0.35 -0.75 4.49 4.01 1j1iA1 SER 277 HB2 -0.10 0.02 0.09 -0.04 3.95 3.92 1j1iA1 SER 277 HB3 -0.14 0.08 0.11 -0.04 3.93 3.94 1j1iA1 PHE 278 H -0.05 0.46 -0.24 -0.55 8.34 7.95 1j1iA1 PHE 278 HA -0.39 0.01 0.36 -0.75 4.62 3.85 1j1iA1 PHE 278 HB2 -0.30 -0.01 0.06 -0.04 3.15 2.86 1j1iA1 PHE 278 HB3 -0.27 0.07 0.13 -0.04 3.06 2.95 1j1iA1 PHE 278 HD2 -0.51 -0.01 -0.11 -0.04 7.28 6.62 1j1iA1 PHE 278 HE2 -0.49 0.01 -0.20 -0.04 7.38 6.65 1j1iA1 PHE 278 HZ -0.08 0.05 -0.68 -0.04 7.32 6.57 1j1iA1 LEU 279 H -0.15 0.63 -0.14 -0.55 8.37 8.17 1j1iA1 LEU 279 HA -0.51 -0.03 0.34 -0.75 4.35 3.40 1j1iA1 LEU 279 HB2 -0.23 0.09 0.03 -0.04 1.64 1.49 1j1iA1 LEU 279 HB3 -0.38 -0.01 -0.04 -0.04 1.64 1.16 1j1iA1 LEU 279 HG -0.15 0.13 -0.02 -0.04 1.64 1.56 1j1iA1 LEU 279 HD13 -0.57 -0.03 -0.18 -0.04 0.93 0.11 1j1iA1 LEU 279 HD23 -0.27 -0.03 -0.13 -0.04 0.89 0.42 1j1iA1 SER 280 H -0.14 0.41 -0.37 -0.55 8.46 7.81 1j1iA1 SER 280 HA -0.05 0.03 0.35 -0.75 4.49 4.07 1j1iA1 SER 280 HB2 -0.10 -0.10 0.04 -0.04 3.95 3.76 1j1iA1 SER 280 HB3 -0.09 0.03 0.07 -0.04 3.93 3.90 1j1iA1 LEU 281 H -0.27 0.30 -0.30 -0.55 8.37 7.56 1j1iA1 LEU 281 HA -0.14 0.00 0.54 -0.75 4.35 4.00 1j1iA1 LEU 281 HB2 -0.44 0.12 0.10 -0.04 1.64 1.38 1j1iA1 LEU 281 HB3 -0.20 -0.08 0.01 -0.04 1.64 1.33 1j1iA1 LEU 281 HG -0.18 0.18 0.05 -0.04 1.64 1.64 1j1iA1 LEU 281 HD13 -0.19 -0.03 -0.01 -0.04 0.93 0.65 1j1iA1 LEU 281 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.74 1j1iA1 ARG 282 H -0.43 0.21 -0.24 -0.55 8.46 7.44 1j1iA1 ARG 282 HA -0.21 0.11 0.44 -0.75 4.34 3.92 1j1iA1 ARG 282 HB2 -0.47 0.00 0.03 -0.04 1.90 1.42 1j1iA1 ARG 282 HB3 -0.30 0.03 0.03 -0.04 1.80 1.52 1j1iA1 ARG 282 HG2 -1.11 0.22 -0.01 -0.04 1.67 0.73 1j1iA1 ARG 282 HG3 -0.93 -0.05 -0.06 -0.04 1.67 0.59 1j1iA1 ARG 282 HD2 -0.33 -0.02 -0.02 -0.04 3.22 2.81 1j1iA1 ARG 282 HD3 -0.26 0.05 -0.09 -0.04 3.22 2.88