============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TYR 5 0.840 47.780 7.209 102.598 -99.200 -91.000 TYR 31 0.840 36.250 32.944 112.022 -99.200 -91.000 TRP 34 1.040 45.013 27.198 102.871 -99.200 -91.000 TRP6 34 1.020 45.025 25.233 104.179 -99.200 -91.000 TYR 37 0.840 50.812 35.497 98.572 -99.200 -91.000 PHE 59 1.000 55.074 24.448 110.159 -99.200 -91.000 TYR 60 0.840 60.227 31.701 111.358 -99.200 -91.000 TRP 67 1.040 49.083 21.657 131.915 -99.200 -91.000 TRP6 67 1.020 48.015 20.115 130.510 -99.200 -91.000 TRP 74 1.040 51.352 28.886 129.596 -99.200 -91.000 TRP6 74 1.020 50.201 26.879 129.999 -99.200 -91.000 TRP 75 1.040 48.218 36.359 127.737 -99.200 -91.000 TRP6 75 1.020 49.310 38.188 126.753 -99.200 -91.000 TRP 76 1.040 52.878 32.780 123.060 -99.200 -91.000 TRP6 76 1.020 52.018 30.860 124.119 -99.200 -91.000 PHE 88 1.000 56.310 37.325 110.177 -99.200 -91.000 TYR 93 0.840 60.048 44.863 114.193 -99.200 -91.000 TYR 94 0.840 64.968 46.775 106.757 -99.200 -91.000 HIS 95 0.900 58.527 45.546 103.513 -99.200 -91.000 TYR 96 0.840 52.037 52.668 106.636 -99.200 -91.000 TYR 102 0.840 50.127 34.713 111.641 -99.200 -91.000 HIS 105 0.900 51.548 20.612 115.091 -99.200 -91.000 PHE 113 1.000 49.582 3.525 132.551 -99.200 -91.000 HIS 114 0.900 51.646 11.655 132.247 -99.200 -91.000 PHE 121 1.000 39.366 28.064 123.762 -99.200 -91.000 HIS 138 0.900 47.709 54.115 131.819 -99.200 -91.000 TYR 141 0.840 54.301 48.521 120.806 -99.200 -91.000 PHE 153 1.000 44.363 33.665 129.554 -99.200 -91.000 PHE 157 1.000 41.267 43.416 138.270 -99.200 -91.000 PHE 170 1.000 46.977 43.351 127.705 -99.200 -91.000 TYR 175 0.840 36.073 33.812 136.724 -99.200 -91.000 PHE 187 1.000 35.075 25.139 124.287 -99.200 -91.000 PHE 189 1.000 36.378 34.252 120.165 -99.200 -91.000 HIS 191 0.900 36.701 25.172 119.531 -99.200 -91.000 TYR 208 0.840 45.430 40.567 107.456 -99.200 -91.000 HIS 220 0.900 45.073 45.451 114.237 -99.200 -91.000 TRP 223 1.040 44.274 35.469 113.320 -99.200 -91.000 TRP6 223 1.020 42.238 34.354 113.682 -99.200 -91.000 PHE 235 1.000 52.573 9.886 135.747 -99.200 -91.000 PHE 256 1.000 55.864 41.242 105.323 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ar821 GLU 5 HA 0.05 -0.13 0.21 -0.75 4.29 3.66 1ar821 GLU 5 HB2 0.16 0.01 -0.03 -0.04 2.09 2.19 1ar821 GLU 5 HB3 0.14 0.23 -0.07 -0.04 1.99 2.25 1ar821 GLU 5 HG2 0.55 0.05 -0.17 -0.04 2.34 2.73 1ar821 GLU 5 HG3 0.09 -0.17 -0.58 -0.04 2.34 1.64 1ar821 ALA 6 H 0.03 0.11 0.07 -0.55 8.40 8.07 1ar821 ALA 6 HA 0.01 0.08 0.41 -0.75 4.34 4.08 1ar821 ALA 6 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 1ar821 CYS 7 H 0.04 0.05 -0.17 -0.55 8.50 7.88 1ar821 CYS 7 HA -0.02 0.13 0.71 -0.75 4.58 4.64 1ar821 CYS 7 HB2 0.06 -0.03 0.10 -0.04 2.97 3.05 1ar821 CYS 7 HB3 0.14 -0.03 0.00 -0.04 2.97 3.05 1ar821 GLY 8 H -0.04 0.69 -0.42 -0.55 8.43 8.11 1ar821 GLY 8 HA2 -0.11 -0.02 0.31 -0.51 4.01 3.68 1ar821 GLY 8 HA3 -0.27 0.08 0.55 -0.51 4.01 3.86 1ar821 TYR 9 H -0.38 0.07 -0.21 -0.55 8.29 7.22 1ar821 TYR 9 HA -0.00 -0.00 0.37 -0.75 4.56 4.17 1ar821 TYR 9 HB2 -0.00 -0.02 0.02 -0.04 3.06 3.02 1ar821 TYR 9 HB3 -0.00 0.01 0.01 -0.04 2.98 2.96 1ar821 TYR 9 HD2 -0.01 -0.03 -0.01 -0.04 7.15 7.06 1ar821 TYR 9 HE2 -0.01 -0.02 0.00 -0.04 6.85 6.79 1ar821 SER 10 H 0.13 0.21 0.25 -0.55 8.46 8.50 1ar821 SER 10 HA 0.06 0.19 0.83 -0.75 4.49 4.81 1ar821 SER 10 HB2 0.02 0.17 0.06 -0.04 3.95 4.15 1ar821 SER 10 HB3 0.02 0.06 0.01 -0.04 3.93 3.98 1ar821 ASP 11 H 0.03 0.22 0.15 -0.55 8.40 8.26 1ar821 ASP 11 HA 0.03 0.08 0.34 -0.75 4.63 4.33 1ar821 ASP 11 HB2 0.02 0.01 0.12 -0.04 2.71 2.82 1ar821 ASP 11 HB3 0.02 0.07 -0.28 -0.04 2.70 2.47 1ar821 ARG 12 H 0.02 0.05 -0.31 -0.55 8.46 7.67 1ar821 ARG 12 HA 0.02 0.25 0.77 -0.75 4.34 4.62 1ar821 ARG 12 HB2 0.01 -0.00 -0.01 -0.04 1.90 1.86 1ar821 ARG 12 HB3 0.01 0.03 0.08 -0.04 1.80 1.88 1ar821 ARG 12 HG2 0.01 0.21 0.08 -0.04 1.67 1.92 1ar821 ARG 12 HG3 0.01 -0.16 -0.01 -0.04 1.67 1.47 1ar821 ARG 12 HD2 0.01 -0.04 0.03 -0.04 3.22 3.18 1ar821 ARG 12 HD3 0.01 0.06 0.07 -0.04 3.22 3.32 1ar821 VAL 13 H 0.03 0.36 -0.22 -0.55 8.24 7.86 1ar821 VAL 13 HA 0.01 0.40 1.16 -0.75 4.13 4.94 1ar821 VAL 13 HB 0.03 -0.05 0.19 -0.04 2.12 2.25 1ar821 VAL 13 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.86 1ar821 VAL 13 HG23 0.00 -0.04 -0.08 -0.04 0.95 0.79 1ar821 LEU 14 H 0.01 0.41 0.24 -0.55 8.37 8.48 1ar821 LEU 14 HA 0.02 0.26 1.15 -0.75 4.35 5.03 1ar821 LEU 14 HB2 -0.01 -0.05 -0.17 -0.04 1.64 1.36 1ar821 LEU 14 HB3 0.01 0.01 -0.06 -0.04 1.64 1.56 1ar821 LEU 14 HG 0.02 -0.03 -0.33 -0.04 1.64 1.25 1ar821 LEU 14 HD13 0.03 -0.01 -0.22 -0.04 0.93 0.69 1ar821 LEU 14 HD23 0.03 0.06 -0.39 -0.04 0.89 0.55 1ar821 GLN 15 H 0.01 0.24 0.14 -0.55 8.47 8.31 1ar821 GLN 15 HA -0.04 0.37 0.94 -0.75 4.36 4.88 1ar821 GLN 15 HB2 0.00 -0.01 -0.03 -0.04 2.15 2.07 1ar821 GLN 15 HB3 0.01 -0.04 0.09 -0.04 2.02 2.05 1ar821 GLN 15 HG2 0.00 -0.04 -0.36 -0.04 2.40 1.96 1ar821 GLN 15 HG3 -0.02 0.11 -0.06 -0.04 2.39 2.38 1ar821 GLN 15 HE21 0.01 -0.02 -0.09 -0.04 6.97 6.83 1ar821 GLN 15 HE22 0.01 -0.00 -0.16 -0.04 7.69 7.49 1ar821 LEU 16 H -0.07 0.63 0.23 -0.55 8.37 8.62 1ar821 LEU 16 HA 0.06 0.19 0.98 -0.75 4.35 4.82 1ar821 LEU 16 HB2 -0.04 -0.07 0.03 -0.04 1.64 1.52 1ar821 LEU 16 HB3 0.18 0.03 -0.05 -0.04 1.64 1.76 1ar821 LEU 16 HG -0.13 -0.01 -0.25 -0.04 1.64 1.20 1ar821 LEU 16 HD13 -0.08 0.00 -0.17 -0.04 0.93 0.63 1ar821 LEU 16 HD23 0.05 0.03 -0.23 -0.04 0.89 0.70 1ar821 THR 17 H 0.08 0.24 0.11 -0.55 8.28 8.17 1ar821 THR 17 HA 0.13 0.34 1.06 -0.75 4.39 5.17 1ar821 THR 17 HB 0.03 -0.04 0.05 -0.04 4.32 4.33 1ar821 THR 17 HG23 0.03 -0.01 -0.24 -0.04 1.22 0.96 1ar821 LEU 18 H 0.10 0.69 0.17 -0.55 8.37 8.78 1ar821 LEU 18 HA -0.05 0.09 0.74 -0.75 4.35 4.38 1ar821 LEU 18 HB2 -0.52 -0.08 -0.01 -0.04 1.64 1.00 1ar821 LEU 18 HB3 -0.30 0.19 -0.04 -0.04 1.64 1.44 1ar821 LEU 18 HG -0.08 0.07 -0.24 -0.04 1.64 1.35 1ar821 LEU 18 HD13 -0.53 -0.00 -0.20 -0.04 0.93 0.15 1ar821 LEU 18 HD23 -0.09 0.01 0.01 -0.04 0.89 0.78 1ar821 GLY 19 H -0.03 0.10 0.12 -0.55 8.43 8.08 1ar821 GLY 19 HA2 -0.02 -0.02 0.37 -0.51 4.01 3.83 1ar821 GLY 19 HA3 -0.05 0.13 0.43 -0.51 4.01 4.01 1ar821 ASN 20 H -0.03 0.17 0.17 -0.55 8.53 8.30 1ar821 ASN 20 HA 0.00 0.18 0.79 -0.75 4.76 4.98 1ar821 ASN 20 HB2 0.00 0.01 0.20 -0.04 2.88 3.05 1ar821 ASN 20 HB3 -0.00 -0.03 0.08 -0.04 2.79 2.80 1ar821 ASN 20 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 1ar821 ASN 20 HD22 0.00 -0.02 0.03 -0.04 7.74 7.72 1ar821 SER 21 H 0.01 0.42 -0.37 -0.55 8.46 7.97 1ar821 SER 21 HA 0.03 0.21 1.16 -0.75 4.49 5.14 1ar821 SER 21 HB2 0.17 0.04 -0.04 -0.04 3.95 4.08 1ar821 SER 21 HB3 0.04 0.05 -0.01 -0.04 3.93 3.96 1ar821 THR 22 H 0.01 0.22 0.15 -0.55 8.28 8.12 1ar821 THR 22 HA 0.05 0.35 1.17 -0.75 4.39 5.21 1ar821 THR 22 HB -0.01 -0.03 0.06 -0.04 4.32 4.29 1ar821 THR 22 HG23 -0.02 -0.01 -0.25 -0.04 1.22 0.90 1ar821 ILE 23 H -0.11 0.67 0.30 -0.55 8.25 8.56 1ar821 ILE 23 HA -0.19 0.17 0.97 -0.75 4.18 4.37 1ar821 ILE 23 HB -0.47 -0.08 0.05 -0.04 1.89 1.35 1ar821 ILE 23 HG12 -0.46 0.05 -0.08 -0.04 1.49 0.96 1ar821 ILE 23 HG13 -0.81 -0.05 -0.28 -0.04 1.21 0.02 1ar821 ILE 23 HG23 -0.52 -0.00 -0.24 -0.04 0.93 0.13 1ar821 ILE 23 HD13 -1.20 -0.00 -0.15 -0.04 0.88 -0.51 1ar821 THR 24 H -0.10 0.20 0.14 -0.55 8.28 7.97 1ar821 THR 24 HA -0.07 0.36 1.15 -0.75 4.39 5.08 1ar821 THR 24 HB -0.03 0.03 0.05 -0.04 4.32 4.33 1ar821 THR 24 HG23 -0.03 -0.00 -0.14 -0.04 1.22 1.01 1ar821 THR 25 H -0.03 0.68 0.27 -0.55 8.28 8.66 1ar821 THR 25 HA -0.00 0.11 0.44 -0.75 4.39 4.19 1ar821 THR 25 HB 0.06 0.11 -0.11 -0.04 4.32 4.33 1ar821 THR 25 HG23 0.02 0.01 -0.09 -0.04 1.22 1.12 1ar821 GLN 26 H -0.00 0.15 0.10 -0.55 8.47 8.17 1ar821 GLN 26 HA 0.00 0.18 0.99 -0.75 4.36 4.78 1ar821 GLN 26 HB2 -0.00 0.01 0.02 -0.04 2.15 2.14 1ar821 GLN 26 HB3 -0.00 0.03 0.13 -0.04 2.02 2.14 1ar821 GLN 26 HG2 -0.01 0.03 -0.15 -0.04 2.40 2.23 1ar821 GLN 26 HG3 -0.01 -0.03 -0.08 -0.04 2.39 2.23 1ar821 GLN 26 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.89 1ar821 GLN 26 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.58 1ar821 GLU 27 H 0.01 -0.06 -0.09 -0.55 8.60 7.91 1ar821 GLU 27 HA 0.01 0.25 0.87 -0.75 4.29 4.66 1ar821 GLU 27 HB2 -0.00 -0.12 0.07 -0.04 2.09 2.00 1ar821 GLU 27 HB3 0.00 0.01 0.25 -0.04 1.99 2.21 1ar821 GLU 27 HG2 0.00 0.13 0.07 -0.04 2.34 2.50 1ar821 GLU 27 HG3 -0.00 -0.05 -0.42 -0.04 2.34 1.83 1ar821 ALA 28 H 0.01 0.71 0.13 -0.55 8.40 8.71 1ar821 ALA 28 HA 0.01 0.09 0.88 -0.75 4.34 4.56 1ar821 ALA 28 HB3 0.03 0.02 -0.02 -0.04 1.41 1.40 1ar821 ALA 29 H 0.00 0.24 0.09 -0.55 8.40 8.18 1ar821 ALA 29 HA 0.01 0.17 0.84 -0.75 4.34 4.60 1ar821 ALA 29 HB3 0.00 -0.00 0.15 -0.04 1.41 1.52 1ar821 ASN 30 H 0.01 0.30 -0.26 -0.55 8.53 8.04 1ar821 ASN 30 HA 0.02 0.08 0.30 -0.75 4.76 4.40 1ar821 ASN 30 HB2 0.01 -0.05 -0.31 -0.04 2.88 2.49 1ar821 ASN 30 HB3 0.00 0.15 0.24 -0.04 2.79 3.13 1ar821 ASN 30 HD21 0.01 -0.02 0.03 -0.04 7.03 7.01 1ar821 ASN 30 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 1ar821 SER 31 H 0.02 0.17 0.18 -0.55 8.46 8.29 1ar821 SER 31 HA 0.00 0.23 0.99 -0.75 4.49 4.96 1ar821 SER 31 HB2 0.06 -0.05 -0.02 -0.04 3.95 3.91 1ar821 SER 31 HB3 0.04 0.04 -0.11 -0.04 3.93 3.85 1ar821 VAL 32 H -0.05 0.62 0.32 -0.55 8.24 8.58 1ar821 VAL 32 HA -0.03 0.18 1.07 -0.75 4.13 4.60 1ar821 VAL 32 HB -0.10 0.02 0.14 -0.04 2.12 2.14 1ar821 VAL 32 HG13 -0.12 -0.03 -0.17 -0.04 0.97 0.61 1ar821 VAL 32 HG23 -0.10 0.06 -0.08 -0.04 0.95 0.79 1ar821 VAL 33 H 0.00 0.22 0.11 -0.55 8.24 8.03 1ar821 VAL 33 HA -0.13 0.23 1.01 -0.75 4.13 4.49 1ar821 VAL 33 HB 0.10 -0.05 0.11 -0.04 2.12 2.24 1ar821 VAL 33 HG13 0.09 0.01 -0.32 -0.04 0.97 0.71 1ar821 VAL 33 HG23 0.22 -0.00 -0.16 -0.04 0.95 0.96 1ar821 ALA 34 H -0.16 0.64 0.20 -0.55 8.40 8.54 1ar821 ALA 34 HA -0.19 -0.07 0.41 -0.75 4.34 3.74 1ar821 ALA 34 HB3 -0.16 0.03 0.19 -0.04 1.41 1.42 1ar821 TYR 35 H -0.20 0.14 0.26 -0.55 8.29 7.94 1ar821 TYR 35 HA 0.09 0.02 0.40 -0.75 4.56 4.31 1ar821 TYR 35 HB2 0.12 0.17 -0.08 -0.04 3.06 3.22 1ar821 TYR 35 HB3 0.09 -0.01 0.19 -0.04 2.98 3.20 1ar821 TYR 35 HD2 0.17 0.03 -0.03 -0.04 7.15 7.28 1ar821 TYR 35 HE2 0.18 0.05 0.04 -0.04 6.85 7.08 1ar821 GLY 36 H 0.08 0.47 -0.32 -0.55 8.43 8.12 1ar821 GLY 36 HA2 0.11 -0.02 0.24 -0.51 4.01 3.83 1ar821 GLY 36 HA3 0.11 -0.02 0.39 -0.51 4.01 3.97 1ar821 ARG 37 H 0.15 0.61 -0.37 -0.55 8.46 8.29 1ar821 ARG 37 HA 0.16 0.12 1.01 -0.75 4.34 4.87 1ar821 ARG 37 HB2 0.18 0.08 0.04 -0.04 1.90 2.16 1ar821 ARG 37 HB3 0.14 -0.00 -0.09 -0.04 1.80 1.80 1ar821 ARG 37 HG2 0.13 0.13 -0.30 -0.04 1.67 1.60 1ar821 ARG 37 HG3 0.12 -0.04 -0.05 -0.04 1.67 1.66 1ar821 ARG 37 HD2 0.12 0.00 0.07 -0.04 3.22 3.36 1ar821 ARG 37 HD3 0.09 -0.04 -0.01 -0.04 3.22 3.21 1ar821 TRP 38 H 0.31 0.12 0.05 -0.55 7.97 7.90 1ar821 TRP 38 HA 0.01 0.10 0.56 -0.75 4.62 4.53 1ar821 TRP 38 HB2 0.01 -0.03 0.04 -0.04 3.23 3.20 1ar821 TRP 38 HB3 0.00 0.01 0.04 -0.04 3.23 3.24 1ar821 TRP 38 HD1 -0.03 0.27 -0.08 -0.04 7.22 7.34 1ar821 TRP 38 HE1 -0.04 -0.06 -0.04 -0.04 10.20 10.01 1ar821 TRP 38 HE3 -0.01 -0.00 -0.09 -0.04 7.59 7.45 1ar821 TRP 38 HZ2 -0.03 -0.02 -0.04 -0.04 7.44 7.30 1ar821 TRP 38 HZ3 -0.02 -0.02 -0.09 -0.04 7.13 6.97 1ar821 TRP 38 HH2 -0.02 -0.02 -0.06 -0.04 7.19 7.05 1ar821 PRO 39 HA -0.04 -0.01 0.51 -0.51 4.44 4.39 1ar821 PRO 39 HB2 -0.18 -0.04 -0.22 -0.04 2.28 1.80 1ar821 PRO 39 HB3 -0.20 0.00 0.07 -0.04 2.02 1.86 1ar821 PRO 39 HG2 -0.52 -0.02 -0.08 -0.04 2.03 1.36 1ar821 PRO 39 HG3 -0.43 0.11 -0.11 -0.04 2.03 1.56 1ar821 PRO 39 HD2 -1.98 0.04 0.12 -0.04 3.68 1.81 1ar821 PRO 39 HD3 -0.66 0.22 -0.04 -0.04 3.65 3.13 1ar821 GLU 40 H -0.04 0.22 0.20 -0.55 8.60 8.43 1ar821 GLU 40 HA 0.01 0.05 0.60 -0.75 4.29 4.20 1ar821 GLU 40 HB2 0.09 -0.06 0.09 -0.04 2.09 2.17 1ar821 GLU 40 HB3 0.10 0.15 -0.30 -0.04 1.99 1.91 1ar821 GLU 40 HG2 0.05 -0.07 -0.03 -0.04 2.34 2.25 1ar821 GLU 40 HG3 0.05 0.20 -0.44 -0.04 2.34 2.11 1ar821 TYR 41 H 0.17 0.07 0.10 -0.55 8.29 8.08 1ar821 TYR 41 HA -0.06 0.24 0.76 -0.75 4.56 4.75 1ar821 TYR 41 HB2 -0.01 -0.04 0.04 -0.04 3.06 3.01 1ar821 TYR 41 HB3 -0.04 0.07 -0.00 -0.04 2.98 2.97 1ar821 TYR 41 HD2 -0.04 0.01 -0.04 -0.04 7.15 7.04 1ar821 TYR 41 HE2 -0.03 0.07 -0.16 -0.04 6.85 6.70 1ar821 LEU 42 H 0.08 0.13 0.10 -0.55 8.37 8.13 1ar821 LEU 42 HA 0.03 0.04 0.57 -0.75 4.35 4.24 1ar821 LEU 42 HB2 -0.04 0.07 0.10 -0.04 1.64 1.73 1ar821 LEU 42 HB3 0.00 -0.04 0.09 -0.04 1.64 1.65 1ar821 LEU 42 HG 0.00 0.01 -0.31 -0.04 1.64 1.30 1ar821 LEU 42 HD13 0.01 0.02 -0.15 -0.04 0.93 0.77 1ar821 LEU 42 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.71 1ar821 ARG 43 H 0.04 0.17 0.17 -0.55 8.46 8.28 1ar821 ARG 43 HA 0.03 0.11 0.59 -0.75 4.34 4.32 1ar821 ARG 43 HB2 0.03 0.04 0.12 -0.04 1.90 2.04 1ar821 ARG 43 HB3 0.02 -0.17 -0.08 -0.04 1.80 1.53 1ar821 ARG 43 HG2 0.03 -0.02 0.05 -0.04 1.67 1.69 1ar821 ARG 43 HG3 0.04 0.14 0.05 -0.04 1.67 1.86 1ar821 ARG 43 HD2 0.03 -0.06 -0.01 -0.04 3.22 3.14 1ar821 ARG 43 HD3 0.03 0.01 0.01 -0.04 3.22 3.23 1ar821 ASP 44 H 0.01 0.16 0.14 -0.55 8.40 8.17 1ar821 ASP 44 HA 0.01 0.12 0.26 -0.75 4.63 4.27 1ar821 ASP 44 HB2 0.01 -0.05 0.11 -0.04 2.71 2.73 1ar821 ASP 44 HB3 0.00 0.06 0.01 -0.04 2.70 2.74 1ar821 SER 45 H 0.01 0.03 -0.16 -0.55 8.46 7.80 1ar821 SER 45 HA 0.01 0.10 0.49 -0.75 4.49 4.34 1ar821 SER 45 HB2 0.01 0.06 -0.07 -0.04 3.95 3.91 1ar821 SER 45 HB3 0.01 -0.00 0.08 -0.04 3.93 3.97 1ar821 GLU 46 H 0.02 0.18 -0.36 -0.55 8.60 7.89 1ar821 GLU 46 HA 0.02 0.22 0.90 -0.75 4.29 4.68 1ar821 GLU 46 HB2 0.02 -0.03 0.02 -0.04 2.09 2.06 1ar821 GLU 46 HB3 0.03 -0.02 0.08 -0.04 1.99 2.04 1ar821 GLU 46 HG2 0.02 0.07 -0.10 -0.04 2.34 2.29 1ar821 GLU 46 HG3 0.02 -0.14 -0.20 -0.04 2.34 1.98 1ar821 ALA 47 H 0.01 0.18 -0.26 -0.55 8.40 7.79 1ar821 ALA 47 HA 0.00 -0.05 0.29 -0.75 4.34 3.83 1ar821 ALA 47 HB3 0.01 0.03 -0.06 -0.04 1.41 1.34 1ar821 ASN 48 H 0.00 0.06 0.06 -0.55 8.53 8.10 1ar821 ASN 48 HA 0.01 0.19 0.76 -0.75 4.76 4.97 1ar821 ASN 48 HB2 0.01 0.10 -0.16 -0.04 2.88 2.80 1ar821 ASN 48 HB3 0.01 -0.05 0.12 -0.04 2.79 2.82 1ar821 ASN 48 HD21 0.03 -0.05 -0.02 -0.04 7.03 6.94 1ar821 ASN 48 HD22 0.02 0.07 0.07 -0.04 7.74 7.86 1ar821 PRO 49 HA 0.04 0.03 0.50 -0.51 4.44 4.49 1ar821 PRO 49 HB2 0.03 0.03 -0.03 -0.04 2.28 2.27 1ar821 PRO 49 HB3 0.05 0.01 0.07 -0.04 2.02 2.11 1ar821 PRO 49 HG2 -0.02 0.06 0.01 -0.04 2.03 2.04 1ar821 PRO 49 HG3 -0.02 0.05 0.00 -0.04 2.03 2.02 1ar821 PRO 49 HD2 -0.01 -0.06 0.19 -0.04 3.68 3.76 1ar821 PRO 49 HD3 -0.00 0.15 0.14 -0.04 3.65 3.90 1ar821 VAL 50 H 0.04 0.08 0.17 -0.55 8.24 7.97 1ar821 VAL 50 HA 0.02 0.21 0.36 -0.75 4.13 3.97 1ar821 VAL 50 HB 0.02 -0.01 0.08 -0.04 2.12 2.16 1ar821 VAL 50 HG13 0.02 0.03 0.01 -0.04 0.97 0.99 1ar821 VAL 50 HG23 0.03 -0.02 -0.01 -0.04 0.95 0.91 1ar821 ASP 51 H 0.04 -0.04 -0.20 -0.55 8.40 7.65 1ar821 ASP 51 HA 0.03 0.10 0.63 -0.75 4.63 4.63 1ar821 ASP 51 HB2 0.05 0.08 0.04 -0.04 2.71 2.84 1ar821 ASP 51 HB3 0.05 -0.02 0.08 -0.04 2.70 2.77 1ar821 GLN 52 H 0.02 0.06 0.15 -0.55 8.47 8.15 1ar821 GLN 52 HA 0.01 0.10 0.43 -0.75 4.36 4.15 1ar821 GLN 52 HB2 0.02 -0.06 0.20 -0.04 2.15 2.26 1ar821 GLN 52 HB3 0.02 -0.01 0.12 -0.04 2.02 2.11 1ar821 GLN 52 HG2 0.00 -0.04 0.06 -0.04 2.40 2.39 1ar821 GLN 52 HG3 0.01 -0.03 0.02 -0.04 2.39 2.35 1ar821 GLN 52 HE21 -0.02 -0.07 0.03 -0.04 6.97 6.86 1ar821 GLN 52 HE22 0.00 0.14 -0.06 -0.04 7.69 7.73 1ar821 PRO 53 HA 0.02 0.17 0.61 -0.51 4.44 4.73 1ar821 PRO 53 HB2 -0.01 -0.04 -0.14 -0.04 2.28 2.05 1ar821 PRO 53 HB3 -0.02 0.00 -0.01 -0.04 2.02 1.95 1ar821 PRO 53 HG2 -0.03 -0.03 0.02 -0.04 2.03 1.95 1ar821 PRO 53 HG3 -0.01 0.06 0.02 -0.04 2.03 2.05 1ar821 PRO 53 HD2 -0.01 0.00 0.21 -0.04 3.68 3.84 1ar821 PRO 53 HD3 0.00 0.37 0.23 -0.04 3.65 4.21 1ar821 THR 54 H 0.01 0.67 0.37 -0.55 8.28 8.78 1ar821 THR 54 HA 0.06 0.14 0.87 -0.75 4.39 4.70 1ar821 THR 54 HB -0.05 -0.02 0.16 -0.04 4.32 4.36 1ar821 THR 54 HG23 0.10 -0.01 -0.16 -0.04 1.22 1.11 1ar821 GLU 55 H 0.05 0.21 0.02 -0.55 8.60 8.34 1ar821 GLU 55 HA 0.15 0.34 1.02 -0.75 4.29 5.05 1ar821 GLU 55 HB2 -0.01 -0.02 0.16 -0.04 2.09 2.18 1ar821 GLU 55 HB3 0.07 -0.04 0.08 -0.04 1.99 2.07 1ar821 GLU 55 HG2 0.05 0.10 -0.17 -0.04 2.34 2.29 1ar821 GLU 55 HG3 -0.02 0.01 -0.50 -0.04 2.34 1.79 1ar821 PRO 56 HA 0.09 0.09 0.34 -0.51 4.44 4.45 1ar821 PRO 56 HB2 0.16 -0.07 -0.07 -0.04 2.28 2.26 1ar821 PRO 56 HB3 0.10 0.05 0.01 -0.04 2.02 2.13 1ar821 PRO 56 HG2 0.41 0.04 -0.03 -0.04 2.03 2.41 1ar821 PRO 56 HG3 0.17 0.07 -0.05 -0.04 2.03 2.18 1ar821 PRO 56 HD2 0.28 0.39 0.17 -0.04 3.68 4.49 1ar821 PRO 56 HD3 0.32 0.18 -0.25 -0.04 3.65 3.86 1ar821 ASP 57 H 0.14 0.14 -0.32 -0.55 8.40 7.81 1ar821 ASP 57 HA 0.11 0.03 0.30 -0.75 4.63 4.31 1ar821 ASP 57 HB2 0.07 0.11 -0.10 -0.04 2.71 2.75 1ar821 ASP 57 HB3 0.05 0.13 0.01 -0.04 2.70 2.85 1ar821 VAL 58 H 0.04 0.17 0.20 -0.55 8.24 8.10 1ar821 VAL 58 HA 0.00 0.12 0.16 -0.75 4.13 3.66 1ar821 VAL 58 HB 0.00 -0.03 0.06 -0.04 2.12 2.11 1ar821 VAL 58 HG13 0.01 0.00 0.12 -0.04 0.97 1.06 1ar821 VAL 58 HG23 0.02 0.02 0.05 -0.04 0.95 1.00 1ar821 ALA 59 H 0.05 0.32 -0.28 -0.55 8.40 7.95 1ar821 ALA 59 HA 0.06 0.03 0.34 -0.75 4.34 4.01 1ar821 ALA 59 HB3 0.07 0.00 0.04 -0.04 1.41 1.48 1ar821 ALA 60 H 0.12 0.36 -0.36 -0.55 8.40 7.97 1ar821 ALA 60 HA 0.32 0.14 0.94 -0.75 4.34 4.98 1ar821 ALA 60 HB3 0.33 -0.01 -0.13 -0.04 1.41 1.57 1ar821 CYS 61 H 0.07 0.53 -0.09 -0.55 8.50 8.46 1ar821 CYS 61 HA -0.05 0.30 0.82 -0.75 4.58 4.90 1ar821 CYS 61 HB2 -0.00 -0.10 -0.04 -0.04 2.97 2.79 1ar821 CYS 61 HB3 -0.08 0.04 0.11 -0.04 2.97 3.00 1ar821 ARG 62 H -0.18 0.50 -0.10 -0.55 8.46 8.13 1ar821 ARG 62 HA -0.31 0.13 0.53 -0.75 4.34 3.94 1ar821 ARG 62 HB2 -0.21 -0.07 0.05 -0.04 1.90 1.63 1ar821 ARG 62 HB3 -0.15 0.06 -0.22 -0.04 1.80 1.45 1ar821 ARG 62 HG2 -0.24 -0.01 -0.40 -0.04 1.67 0.97 1ar821 ARG 62 HG3 -0.92 0.01 -0.42 -0.04 1.67 0.30 1ar821 ARG 62 HD2 -0.07 0.08 -0.10 -0.04 3.22 3.09 1ar821 ARG 62 HD3 -0.16 -0.05 -0.10 -0.04 3.22 2.88 1ar821 PHE 63 H -0.14 0.15 0.07 -0.55 8.34 7.87 1ar821 PHE 63 HA -0.16 0.22 0.57 -0.75 4.62 4.50 1ar821 PHE 63 HB2 -0.12 -0.05 0.04 -0.04 3.15 2.98 1ar821 PHE 63 HB3 -0.10 0.01 -0.25 -0.04 3.06 2.69 1ar821 PHE 63 HD2 -0.08 0.03 -0.34 -0.04 7.28 6.85 1ar821 PHE 63 HE2 -0.08 0.01 -0.28 -0.04 7.38 7.00 1ar821 PHE 63 HZ -0.09 -0.03 -0.21 -0.04 7.32 6.96 1ar821 TYR 64 H 0.10 0.79 0.37 -0.55 8.29 8.99 1ar821 TYR 64 HA 0.04 0.10 0.92 -0.75 4.56 4.87 1ar821 TYR 64 HB2 -0.02 0.06 0.26 -0.04 3.06 3.31 1ar821 TYR 64 HB3 0.01 -0.01 0.05 -0.04 2.98 2.99 1ar821 TYR 64 HD2 -0.02 0.06 0.10 -0.04 7.15 7.25 1ar821 TYR 64 HE2 0.03 0.05 0.03 -0.04 6.85 6.91 1ar821 THR 65 H 0.10 0.16 0.16 -0.55 8.28 8.14 1ar821 THR 65 HA -0.01 0.17 1.10 -0.75 4.39 4.90 1ar821 THR 65 HB 0.01 -0.06 0.17 -0.04 4.32 4.40 1ar821 THR 65 HG23 -0.04 0.04 -0.13 -0.04 1.22 1.05 1ar821 LEU 66 H -0.09 0.60 0.31 -0.55 8.37 8.64 1ar821 LEU 66 HA -0.01 0.08 0.64 -0.75 4.35 4.31 1ar821 LEU 66 HB2 -0.17 0.04 0.04 -0.04 1.64 1.51 1ar821 LEU 66 HB3 -0.04 -0.01 0.21 -0.04 1.64 1.76 1ar821 LEU 66 HG -0.24 0.05 0.01 -0.04 1.64 1.42 1ar821 LEU 66 HD13 -0.38 -0.01 0.02 -0.04 0.93 0.52 1ar821 LEU 66 HD23 -0.05 -0.03 -0.15 -0.04 0.89 0.62 1ar821 ASP 67 H 0.03 0.11 0.12 -0.55 8.40 8.10 1ar821 ASP 67 HA 0.00 0.00 0.47 -0.75 4.63 4.36 1ar821 ASP 67 HB2 0.07 0.03 0.14 -0.04 2.71 2.91 1ar821 ASP 67 HB3 0.04 0.09 0.02 -0.04 2.70 2.81 1ar821 THR 68 H -0.01 0.05 0.22 -0.55 8.28 8.00 1ar821 THR 68 HA -0.06 0.11 0.78 -0.75 4.39 4.46 1ar821 THR 68 HB -0.01 -0.07 0.14 -0.04 4.32 4.34 1ar821 THR 68 HG23 -0.04 0.02 -0.18 -0.04 1.22 0.99 1ar821 VAL 69 H -0.10 0.44 0.39 -0.55 8.24 8.42 1ar821 VAL 69 HA 0.03 0.20 0.96 -0.75 4.13 4.56 1ar821 VAL 69 HB 0.00 -0.06 0.12 -0.04 2.12 2.14 1ar821 VAL 69 HG13 0.07 0.05 -0.01 -0.04 0.97 1.04 1ar821 VAL 69 HG23 -0.79 -0.00 -0.12 -0.04 0.95 -0.00 1ar821 SER 70 H 0.16 0.20 0.14 -0.55 8.46 8.41 1ar821 SER 70 HA 0.11 0.18 1.14 -0.75 4.49 5.16 1ar821 SER 70 HB2 0.09 0.02 -0.19 -0.04 3.95 3.83 1ar821 SER 70 HB3 0.15 -0.03 0.07 -0.04 3.93 4.08 1ar821 TRP 71 H 0.32 0.73 0.32 -0.55 7.97 8.80 1ar821 TRP 71 HA 0.51 0.02 0.69 -0.75 4.62 5.09 1ar821 TRP 71 HB2 0.11 -0.01 0.00 -0.04 3.23 3.29 1ar821 TRP 71 HB3 0.10 0.10 0.17 -0.04 3.23 3.56 1ar821 TRP 71 HD1 0.31 -0.08 0.13 -0.04 7.22 7.54 1ar821 TRP 71 HE1 0.16 0.03 -0.03 -0.04 10.20 10.32 1ar821 TRP 71 HE3 0.04 0.08 -0.16 -0.04 7.59 7.51 1ar821 TRP 71 HZ2 0.12 0.10 -0.09 -0.04 7.44 7.53 1ar821 TRP 71 HZ3 0.04 0.04 -0.21 -0.04 7.13 6.96 1ar821 TRP 71 HH2 0.09 -0.11 -0.40 -0.04 7.19 6.73 1ar821 THR 72 H 0.62 0.15 0.28 -0.55 8.28 8.77 1ar821 THR 72 HA 0.01 0.34 0.91 -0.75 4.39 4.91 1ar821 THR 72 HB 0.08 0.09 0.20 -0.04 4.32 4.64 1ar821 THR 72 HG23 0.15 0.05 -0.23 -0.04 1.22 1.16 1ar821 LYS 73 H 0.03 0.30 0.17 -0.55 8.42 8.38 1ar821 LYS 73 HA 0.06 0.07 0.44 -0.75 4.32 4.14 1ar821 LYS 73 HB2 0.04 -0.03 0.18 -0.04 1.87 2.02 1ar821 LYS 73 HB3 0.04 -0.00 0.10 -0.04 1.79 1.88 1ar821 LYS 73 HG2 -0.01 0.05 0.06 -0.04 1.46 1.51 1ar821 LYS 73 HG3 0.01 0.06 0.10 -0.04 1.46 1.58 1ar821 LYS 73 HD2 0.02 -0.09 0.09 -0.04 1.69 1.68 1ar821 LYS 73 HD3 0.01 0.13 0.10 -0.04 1.68 1.88 1ar821 LYS 73 HE2 0.01 0.38 0.21 -0.04 2.99 3.55 1ar821 LYS 73 HE3 0.01 -0.11 0.09 -0.04 2.99 2.94 1ar821 GLU 74 H 0.10 -0.01 -0.28 -0.55 8.60 7.87 1ar821 GLU 74 HA 0.07 0.33 1.01 -0.75 4.29 4.94 1ar821 GLU 74 HB2 0.04 -0.01 0.03 -0.04 2.09 2.11 1ar821 GLU 74 HB3 0.04 0.02 0.08 -0.04 1.99 2.08 1ar821 GLU 74 HG2 0.07 -0.02 -0.01 -0.04 2.34 2.34 1ar821 GLU 74 HG3 0.04 0.01 -0.01 -0.04 2.34 2.34 1ar821 SER 75 H 0.20 0.25 -0.17 -0.55 8.46 8.19 1ar821 SER 75 HA -0.06 0.01 0.44 -0.75 4.49 4.13 1ar821 SER 75 HB2 0.29 0.08 0.14 -0.04 3.95 4.42 1ar821 SER 75 HB3 -0.47 -0.04 0.08 -0.04 3.93 3.47 1ar821 ARG 76 H -0.25 0.12 0.29 -0.55 8.46 8.06 1ar821 ARG 76 HA -0.07 0.27 1.04 -0.75 4.34 4.82 1ar821 ARG 76 HB2 -0.05 0.27 -0.07 -0.04 1.90 2.01 1ar821 ARG 76 HB3 -0.00 -0.12 -0.06 -0.04 1.80 1.57 1ar821 ARG 76 HG2 -0.04 0.10 0.07 -0.04 1.67 1.76 1ar821 ARG 76 HG3 0.01 -0.27 0.03 -0.04 1.67 1.40 1ar821 ARG 76 HD2 0.01 0.21 -0.21 -0.04 3.22 3.19 1ar821 ARG 76 HD3 0.02 0.00 -0.01 -0.04 3.22 3.19 1ar821 GLY 77 H -0.78 0.03 0.19 -0.55 8.43 7.33 1ar821 GLY 77 HA2 -0.54 0.08 0.42 -0.51 4.01 3.46 1ar821 GLY 77 HA3 -0.06 0.18 0.96 -0.51 4.01 4.58 1ar821 TRP 78 H 0.51 0.73 0.43 -0.55 7.97 9.09 1ar821 TRP 78 HA -0.20 0.25 1.28 -0.75 4.62 5.20 1ar821 TRP 78 HB2 -0.02 -0.08 0.06 -0.04 3.23 3.15 1ar821 TRP 78 HB3 -0.80 0.16 0.15 -0.04 3.23 2.69 1ar821 TRP 78 HD1 -0.23 0.14 0.01 -0.04 7.22 7.10 1ar821 TRP 78 HE1 0.01 -0.01 -0.02 -0.04 10.20 10.14 1ar821 TRP 78 HE3 0.00 0.16 0.02 -0.04 7.59 7.74 1ar821 TRP 78 HZ2 0.12 0.16 -0.15 -0.04 7.44 7.52 1ar821 TRP 78 HZ3 -0.43 -0.00 -0.19 -0.04 7.13 6.47 1ar821 TRP 78 HH2 -0.20 -0.05 -0.06 -0.04 7.19 6.84 1ar821 TRP 79 H -0.81 0.63 0.28 -0.55 7.97 7.52 1ar821 TRP 79 HA 0.12 0.33 0.95 -0.75 4.62 5.27 1ar821 TRP 79 HB2 -0.07 0.05 0.04 -0.04 3.23 3.20 1ar821 TRP 79 HB3 -0.10 -0.01 -0.14 -0.04 3.23 2.94 1ar821 TRP 79 HD1 -1.19 -0.06 -0.53 -0.04 7.22 5.40 1ar821 TRP 79 HE1 -0.43 0.17 -0.16 -0.04 10.20 9.74 1ar821 TRP 79 HE3 -0.10 0.00 -0.43 -0.04 7.59 7.02 1ar821 TRP 79 HZ2 0.02 0.01 0.01 -0.04 7.44 7.43 1ar821 TRP 79 HZ3 0.02 0.07 -0.06 -0.04 7.13 7.11 1ar821 TRP 79 HH2 0.17 0.16 -0.02 -0.04 7.19 7.46 1ar821 TRP 80 H 0.56 0.60 0.38 -0.55 7.97 8.97 1ar821 TRP 80 HA 0.11 0.14 0.78 -0.75 4.62 4.90 1ar821 TRP 80 HB2 0.05 -0.05 -0.01 -0.04 3.23 3.18 1ar821 TRP 80 HB3 0.02 -0.03 0.03 -0.04 3.23 3.21 1ar821 TRP 80 HD1 -0.05 -0.02 -0.00 -0.04 7.22 7.11 1ar821 TRP 80 HE1 -0.08 0.36 -0.17 -0.04 10.20 10.27 1ar821 TRP 80 HE3 0.09 0.06 -0.25 -0.04 7.59 7.45 1ar821 TRP 80 HZ2 -0.14 0.10 -0.06 -0.04 7.44 7.30 1ar821 TRP 80 HZ3 0.03 -0.04 -0.21 -0.04 7.13 6.87 1ar821 TRP 80 HH2 -0.36 -0.04 -0.09 -0.04 7.19 6.65 1ar821 LYS 81 H 0.33 0.19 0.19 -0.55 8.42 8.57 1ar821 LYS 81 HA 0.20 0.32 1.20 -0.75 4.32 5.28 1ar821 LYS 81 HB2 0.19 -0.09 0.09 -0.04 1.87 2.02 1ar821 LYS 81 HB3 0.13 0.05 0.06 -0.04 1.79 1.99 1ar821 LYS 81 HG2 0.44 -0.08 -0.19 -0.04 1.46 1.59 1ar821 LYS 81 HG3 0.19 0.11 -0.01 -0.04 1.46 1.71 1ar821 LYS 81 HD2 0.04 -0.00 -0.05 -0.04 1.69 1.63 1ar821 LYS 81 HD3 0.14 0.05 0.01 -0.04 1.68 1.85 1ar821 LYS 81 HE2 -0.27 0.04 -0.02 -0.04 2.99 2.70 1ar821 LYS 81 HE3 -0.39 -0.06 -0.09 -0.04 2.99 2.41 1ar821 LEU 82 H 0.09 0.87 0.33 -0.55 8.37 9.11 1ar821 LEU 82 HA -0.02 -0.00 0.80 -0.75 4.35 4.37 1ar821 LEU 82 HB2 -0.13 -0.00 0.06 -0.04 1.64 1.53 1ar821 LEU 82 HB3 -0.73 0.06 -0.05 -0.04 1.64 0.88 1ar821 LEU 82 HG -0.14 -0.05 -0.46 -0.04 1.64 0.95 1ar821 LEU 82 HD13 -0.71 0.01 -0.22 -0.04 0.93 -0.03 1ar821 LEU 82 HD23 -0.38 0.01 -0.19 -0.04 0.89 0.29 1ar821 PRO 83 HA 0.08 0.02 0.33 -0.51 4.44 4.36 1ar821 PRO 83 HB2 0.43 0.03 -0.03 -0.04 2.28 2.67 1ar821 PRO 83 HB3 0.52 0.03 0.04 -0.04 2.02 2.57 1ar821 PRO 83 HG2 0.15 0.15 -0.00 -0.04 2.03 2.29 1ar821 PRO 83 HG3 0.21 0.02 0.08 -0.04 2.03 2.31 1ar821 PRO 83 HD2 0.11 0.26 0.44 -0.04 3.68 4.45 1ar821 PRO 83 HD3 0.23 0.06 0.32 -0.04 3.65 4.21 1ar821 ASP 84 H 0.11 0.17 -0.24 -0.55 8.40 7.90 1ar821 ASP 84 HA 0.11 0.06 0.23 -0.75 4.63 4.28 1ar821 ASP 84 HB2 0.09 0.09 0.01 -0.04 2.71 2.85 1ar821 ASP 84 HB3 0.13 0.05 0.06 -0.04 2.70 2.89 1ar821 ALA 85 H 0.11 0.70 0.03 -0.55 8.40 8.69 1ar821 ALA 85 HA 0.14 -0.07 0.01 -0.75 4.34 3.66 1ar821 ALA 85 HB3 0.10 -0.01 0.00 -0.04 1.41 1.47 1ar821 LEU 86 H 0.08 0.58 -0.32 -0.55 8.37 8.16 1ar821 LEU 86 HA -0.02 0.14 0.89 -0.75 4.35 4.61 1ar821 LEU 86 HB2 0.04 0.13 0.05 -0.04 1.64 1.82 1ar821 LEU 86 HB3 -0.18 -0.05 0.16 -0.04 1.64 1.54 1ar821 LEU 86 HG -0.12 -0.06 -0.16 -0.04 1.64 1.25 1ar821 LEU 86 HD13 -0.25 -0.00 -0.08 -0.04 0.93 0.56 1ar821 LEU 86 HD23 -0.07 0.02 -0.09 -0.04 0.89 0.71 1ar821 ARG 87 H 0.13 0.55 -0.14 -0.55 8.46 8.45 1ar821 ARG 87 HA 0.11 0.04 0.21 -0.75 4.34 3.95 1ar821 ARG 87 HB2 0.24 0.01 0.06 -0.04 1.90 2.16 1ar821 ARG 87 HB3 0.13 0.02 0.10 -0.04 1.80 2.01 1ar821 ARG 87 HG2 0.13 -0.01 0.10 -0.04 1.67 1.84 1ar821 ARG 87 HG3 0.18 -0.03 -0.18 -0.04 1.67 1.60 1ar821 ARG 87 HD2 0.25 0.00 -0.01 -0.04 3.22 3.42 1ar821 ARG 87 HD3 0.14 0.01 0.06 -0.04 3.22 3.39 1ar821 ASP 88 H 0.09 0.09 -0.37 -0.55 8.40 7.66 1ar821 ASP 88 HA 0.11 0.27 1.00 -0.75 4.63 5.26 1ar821 ASP 88 HB2 0.05 -0.01 0.04 -0.04 2.71 2.75 1ar821 ASP 88 HB3 0.05 -0.02 0.18 -0.04 2.70 2.87 1ar821 MET 89 H 0.00 0.58 -0.19 -0.55 8.47 8.31 1ar821 MET 89 HA -0.15 0.07 0.75 -0.75 4.52 4.44 1ar821 MET 89 HB2 -0.39 0.17 0.30 -0.04 2.15 2.19 1ar821 MET 89 HB3 -1.45 -0.01 0.13 -0.04 2.03 0.65 1ar821 MET 89 HG2 -0.09 -0.10 -0.00 -0.04 2.63 2.40 1ar821 MET 89 HG3 -0.18 0.04 0.08 -0.04 2.56 2.45 1ar821 MET 89 HE3 0.01 0.03 -0.04 -0.04 2.10 2.06 1ar821 GLY 90 H 0.00 0.28 0.25 -0.55 8.43 8.41 1ar821 GLY 90 HA2 0.08 0.07 0.36 -0.51 4.01 4.02 1ar821 GLY 90 HA3 0.18 -0.00 0.32 -0.51 4.01 4.00 1ar821 LEU 91 H 0.18 0.22 0.19 -0.55 8.37 8.42 1ar821 LEU 91 HA 0.07 0.04 0.46 -0.75 4.35 4.16 1ar821 LEU 91 HB2 0.14 0.24 0.10 -0.04 1.64 2.09 1ar821 LEU 91 HB3 0.08 -0.04 0.01 -0.04 1.64 1.65 1ar821 LEU 91 HG 0.08 -0.05 0.02 -0.04 1.64 1.65 1ar821 LEU 91 HD13 0.06 0.01 0.03 -0.04 0.93 0.99 1ar821 LEU 91 HD23 0.04 0.00 0.00 -0.04 0.89 0.89 1ar821 PHE 92 H 0.26 0.25 -0.10 -0.55 8.34 8.19 1ar821 PHE 92 HA 0.07 -0.01 0.50 -0.75 4.62 4.43 1ar821 PHE 92 HB2 0.19 0.04 0.19 -0.04 3.15 3.52 1ar821 PHE 92 HB3 -0.13 0.21 0.21 -0.04 3.06 3.32 1ar821 PHE 92 HD2 0.08 0.09 -0.08 -0.04 7.28 7.33 1ar821 PHE 92 HE2 0.12 -0.02 -0.15 -0.04 7.38 7.29 1ar821 PHE 92 HZ 0.21 -0.03 -0.09 -0.04 7.32 7.37 1ar821 GLY 93 H 0.09 0.54 -0.17 -0.55 8.43 8.35 1ar821 GLY 93 HA2 -0.16 -0.01 0.32 -0.51 4.01 3.65 1ar821 GLY 93 HA3 0.06 0.17 0.11 -0.51 4.01 3.85 1ar821 GLN 94 H 0.02 0.29 -0.35 -0.55 8.47 7.89 1ar821 GLN 94 HA 0.13 0.06 0.35 -0.75 4.36 4.14 1ar821 GLN 94 HB2 0.04 0.02 0.09 -0.04 2.15 2.25 1ar821 GLN 94 HB3 0.15 -0.03 -0.05 -0.04 2.02 2.04 1ar821 GLN 94 HG2 0.07 0.16 -0.03 -0.04 2.40 2.56 1ar821 GLN 94 HG3 0.08 -0.06 -0.06 -0.04 2.39 2.31 1ar821 GLN 94 HE21 0.04 -0.01 -0.04 -0.04 6.97 6.92 1ar821 GLN 94 HE22 0.06 0.03 -0.07 -0.04 7.69 7.68 1ar821 ASN 95 H -0.15 0.49 -0.11 -0.55 8.53 8.22 1ar821 ASN 95 HA -0.11 -0.02 0.43 -0.75 4.76 4.31 1ar821 ASN 95 HB2 -0.49 0.18 0.19 -0.04 2.88 2.72 1ar821 ASN 95 HB3 -1.40 -0.04 -0.03 -0.04 2.79 1.29 1ar821 ASN 95 HD21 -0.02 -0.09 -0.02 -0.04 7.03 6.86 1ar821 ASN 95 HD22 -0.04 0.36 0.07 -0.04 7.74 8.08 1ar821 MET 96 H -0.54 0.53 -0.31 -0.55 8.47 7.61 1ar821 MET 96 HA -0.25 -0.03 0.31 -0.75 4.52 3.79 1ar821 MET 96 HB2 -0.68 0.00 0.02 -0.04 2.15 1.46 1ar821 MET 96 HB3 -0.49 0.24 0.16 -0.04 2.03 1.91 1ar821 MET 96 HG2 -0.51 0.03 -0.29 -0.04 2.63 1.81 1ar821 MET 96 HG3 -0.14 -0.10 -0.06 -0.04 2.56 2.23 1ar821 MET 96 HE3 -0.40 0.00 -0.19 -0.04 2.10 1.47 1ar821 TYR 97 H -0.05 0.53 -0.04 -0.55 8.29 8.18 1ar821 TYR 97 HA -0.02 0.10 0.65 -0.75 4.56 4.53 1ar821 TYR 97 HB2 -0.11 0.06 0.16 -0.04 3.06 3.12 1ar821 TYR 97 HB3 -0.15 -0.07 0.15 -0.04 2.98 2.88 1ar821 TYR 97 HD2 -0.02 0.01 0.04 -0.04 7.15 7.13 1ar821 TYR 97 HE2 0.05 0.02 -0.01 -0.04 6.85 6.87 1ar821 TYR 98 H 0.12 0.45 -0.21 -0.55 8.29 8.10 1ar821 TYR 98 HA -0.04 0.07 0.59 -0.75 4.56 4.43 1ar821 TYR 98 HB2 -0.15 0.17 0.08 -0.04 3.06 3.12 1ar821 TYR 98 HB3 -0.34 -0.10 -0.07 -0.04 2.98 2.43 1ar821 TYR 98 HD2 -0.07 0.26 -0.02 -0.04 7.15 7.28 1ar821 TYR 98 HE2 -0.03 -0.05 0.02 -0.04 6.85 6.74 1ar821 HIS 99 H 0.16 0.36 -0.27 -0.55 8.41 8.11 1ar821 HIS 99 HA 0.13 0.20 0.93 -0.75 4.63 5.14 1ar821 HIS 99 HB2 0.12 0.09 0.02 -0.04 3.26 3.45 1ar821 HIS 99 HB3 0.15 0.17 -0.03 -0.04 3.20 3.45 1ar821 HIS 99 HD2 0.11 -0.18 -0.58 -0.04 6.97 6.27 1ar821 HIS 99 HE1 -0.10 -0.08 -0.06 -0.04 7.75 7.47 1ar821 TYR 100 H 0.32 0.55 0.34 -0.55 8.29 8.95 1ar821 TYR 100 HA 0.09 0.02 0.62 -0.75 4.56 4.53 1ar821 TYR 100 HB2 0.07 0.01 0.15 -0.04 3.06 3.25 1ar821 TYR 100 HB3 0.09 0.01 0.30 -0.04 2.98 3.34 1ar821 TYR 100 HD2 0.06 -0.02 0.03 -0.04 7.15 7.19 1ar821 TYR 100 HE2 0.04 -0.03 -0.02 -0.04 6.85 6.80 1ar821 LEU 101 H 0.09 0.59 0.16 -0.55 8.37 8.67 1ar821 LEU 101 HA -0.15 0.27 1.01 -0.75 4.35 4.73 1ar821 LEU 101 HB2 -0.10 -0.13 0.01 -0.04 1.64 1.38 1ar821 LEU 101 HB3 -0.17 -0.00 -0.06 -0.04 1.64 1.37 1ar821 LEU 101 HG -0.96 -0.07 -0.27 -0.04 1.64 0.30 1ar821 LEU 101 HD13 -0.13 -0.02 -0.12 -0.04 0.93 0.62 1ar821 LEU 101 HD23 -0.65 0.05 -0.32 -0.04 0.89 -0.08 1ar821 GLY 102 H -0.07 0.65 0.43 -0.55 8.43 8.90 1ar821 GLY 102 HA2 -0.31 0.22 0.81 -0.51 4.01 4.21 1ar821 GLY 102 HA3 -0.07 0.03 0.41 -0.51 4.01 3.88 1ar821 ARG 103 H -0.58 0.61 0.44 -0.55 8.46 8.38 1ar821 ARG 103 HA -0.40 0.13 0.63 -0.75 4.34 3.95 1ar821 ARG 103 HB2 -1.31 0.03 0.14 -0.04 1.90 0.71 1ar821 ARG 103 HB3 -0.96 0.03 0.19 -0.04 1.80 1.02 1ar821 ARG 103 HG2 -0.37 -0.04 0.08 -0.04 1.67 1.29 1ar821 ARG 103 HG3 -0.40 -0.06 0.15 -0.04 1.67 1.32 1ar821 ARG 103 HD2 -0.50 0.38 0.19 -0.04 3.22 3.24 1ar821 ARG 103 HD3 -0.22 -0.12 0.04 -0.04 3.22 2.89 1ar821 SER 104 H -0.08 0.27 0.20 -0.55 8.46 8.30 1ar821 SER 104 HA -0.29 0.19 0.62 -0.75 4.49 4.25 1ar821 SER 104 HB2 -0.02 -0.01 -0.23 -0.04 3.95 3.65 1ar821 SER 104 HB3 -0.21 -0.03 -0.04 -0.04 3.93 3.60 1ar821 GLY 105 H -0.35 0.56 0.23 -0.55 8.43 8.33 1ar821 GLY 105 HA2 -0.17 0.24 0.68 -0.51 4.01 4.26 1ar821 GLY 105 HA3 -0.23 -0.02 0.42 -0.51 4.01 3.66 1ar821 TYR 106 H -0.21 0.63 0.31 -0.55 8.29 8.47 1ar821 TYR 106 HA -0.19 0.32 0.92 -0.75 4.56 4.86 1ar821 TYR 106 HB2 -0.28 -0.06 -0.12 -0.04 3.06 2.56 1ar821 TYR 106 HB3 -0.18 0.01 -0.18 -0.04 2.98 2.59 1ar821 TYR 106 HD2 -0.19 0.02 -0.25 -0.04 7.15 6.69 1ar821 TYR 106 HE2 0.03 0.01 -0.13 -0.04 6.85 6.72 1ar821 THR 107 H -0.10 0.58 0.23 -0.55 8.28 8.44 1ar821 THR 107 HA -0.15 0.23 1.00 -0.75 4.39 4.73 1ar821 THR 107 HB -0.04 -0.04 0.11 -0.04 4.32 4.30 1ar821 THR 107 HG23 0.18 -0.01 -0.28 -0.04 1.22 1.06 1ar821 VAL 108 H -0.10 0.83 0.21 -0.55 8.24 8.64 1ar821 VAL 108 HA -0.04 0.18 0.98 -0.75 4.13 4.50 1ar821 VAL 108 HB -0.16 -0.04 0.12 -0.04 2.12 2.00 1ar821 VAL 108 HG13 -0.17 -0.01 -0.22 -0.04 0.97 0.53 1ar821 VAL 108 HG23 -0.20 0.00 -0.21 -0.04 0.95 0.50 1ar821 HIS 109 H 0.02 0.78 0.25 -0.55 8.41 8.92 1ar821 HIS 109 HA -0.11 0.35 1.22 -0.75 4.63 5.33 1ar821 HIS 109 HB2 -0.13 -0.06 -0.14 -0.04 3.26 2.89 1ar821 HIS 109 HB3 -0.21 -0.02 0.15 -0.04 3.20 3.08 1ar821 HIS 109 HD2 -0.21 -0.04 -0.15 -0.04 6.97 6.52 1ar821 HIS 109 HE1 -0.08 -0.07 -0.22 -0.04 7.75 7.34 1ar821 VAL 110 H -0.28 0.61 0.23 -0.55 8.24 8.25 1ar821 VAL 110 HA -0.27 0.18 0.84 -0.75 4.13 4.13 1ar821 VAL 110 HB -0.21 -0.09 0.10 -0.04 2.12 1.88 1ar821 VAL 110 HG13 -0.20 0.01 -0.22 -0.04 0.97 0.52 1ar821 VAL 110 HG23 -0.19 0.00 -0.18 -0.04 0.95 0.54 1ar821 GLN 111 H -0.23 0.76 0.38 -0.55 8.47 8.83 1ar821 GLN 111 HA -0.22 0.21 1.08 -0.75 4.36 4.68 1ar821 GLN 111 HB2 -0.13 -0.00 0.25 -0.04 2.15 2.23 1ar821 GLN 111 HB3 -0.10 -0.04 0.03 -0.04 2.02 1.88 1ar821 GLN 111 HG2 -0.05 -0.02 -0.07 -0.04 2.40 2.23 1ar821 GLN 111 HG3 -0.35 -0.02 -0.45 -0.04 2.39 1.52 1ar821 GLN 111 HE21 -0.07 -0.09 -0.18 -0.04 6.97 6.58 1ar821 GLN 111 HE22 -0.13 0.32 0.04 -0.04 7.69 7.88 1ar821 CYS 112 H -0.09 0.86 0.20 -0.55 8.50 8.92 1ar821 CYS 112 HA -0.03 0.18 0.73 -0.75 4.58 4.71 1ar821 CYS 112 HB2 -0.04 -0.02 -0.15 -0.04 2.97 2.72 1ar821 CYS 112 HB3 0.01 -0.07 -0.03 -0.04 2.97 2.84 1ar821 ASN 113 H -0.03 0.13 0.14 -0.55 8.53 8.22 1ar821 ASN 113 HA -0.02 0.22 1.04 -0.75 4.76 5.24 1ar821 ASN 113 HB2 -0.05 -0.02 0.10 -0.04 2.88 2.87 1ar821 ASN 113 HB3 -0.03 -0.02 0.06 -0.04 2.79 2.76 1ar821 ASN 113 HD21 -0.05 -0.03 -0.03 -0.04 7.03 6.88 1ar821 ASN 113 HD22 -0.07 0.08 -0.13 -0.04 7.74 7.58 1ar821 ALA 114 H -0.08 0.12 0.00 -0.55 8.40 7.90 1ar821 ALA 114 HA -0.33 0.14 0.65 -0.75 4.34 4.04 1ar821 ALA 114 HB3 -0.34 0.04 -0.06 -0.04 1.41 1.01 1ar821 SER 115 H -0.14 0.33 0.21 -0.55 8.46 8.31 1ar821 SER 115 HA 0.02 0.19 0.61 -0.75 4.49 4.55 1ar821 SER 115 HB2 0.17 0.02 0.15 -0.04 3.95 4.25 1ar821 SER 115 HB3 -0.00 0.12 -0.22 -0.04 3.93 3.79 1ar821 LYS 116 H 0.13 0.18 0.15 -0.55 8.42 8.33 1ar821 LYS 116 HA -0.01 0.18 0.39 -0.75 4.32 4.13 1ar821 LYS 116 HB2 0.06 -0.05 0.14 -0.04 1.87 1.98 1ar821 LYS 116 HB3 -0.28 0.04 0.08 -0.04 1.79 1.59 1ar821 LYS 116 HG2 -0.06 0.07 0.10 -0.04 1.46 1.53 1ar821 LYS 116 HG3 0.00 -0.00 0.07 -0.04 1.46 1.49 1ar821 LYS 116 HD2 0.04 -0.04 0.06 -0.04 1.69 1.71 1ar821 LYS 116 HD3 -0.01 -0.01 0.05 -0.04 1.68 1.67 1ar821 LYS 116 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1ar821 LYS 116 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 1ar821 PHE 117 H 0.44 -0.08 -0.63 -0.55 8.34 7.51 1ar821 PHE 117 HA 0.10 0.24 0.92 -0.75 4.62 5.13 1ar821 PHE 117 HB2 0.30 -0.05 -0.02 -0.04 3.15 3.34 1ar821 PHE 117 HB3 0.16 -0.05 0.14 -0.04 3.06 3.27 1ar821 PHE 117 HD2 0.06 -0.05 -0.02 -0.04 7.28 7.24 1ar821 PHE 117 HE2 0.03 -0.00 -0.02 -0.04 7.38 7.35 1ar821 PHE 117 HZ 0.03 0.00 -0.02 -0.04 7.32 7.29 1ar821 HIS 118 H 0.38 0.42 0.05 -0.55 8.41 8.72 1ar821 HIS 118 HA 0.28 0.18 1.10 -0.75 4.63 5.44 1ar821 HIS 118 HB2 0.00 -0.04 0.10 -0.04 3.26 3.28 1ar821 HIS 118 HB3 -0.03 0.05 0.11 -0.04 3.20 3.29 1ar821 HIS 118 HD2 -0.18 0.04 -0.09 -0.04 6.97 6.69 1ar821 HIS 118 HE1 -0.93 0.01 -0.09 -0.04 7.75 6.69 1ar821 GLN 119 H 0.10 0.59 0.37 -0.55 8.47 8.99 1ar821 GLN 119 HA 0.09 0.03 0.53 -0.75 4.36 4.26 1ar821 GLN 119 HB2 0.07 -0.08 0.07 -0.04 2.15 2.16 1ar821 GLN 119 HB3 0.06 0.11 -0.19 -0.04 2.02 1.96 1ar821 GLN 119 HG2 0.05 0.06 -0.04 -0.04 2.40 2.43 1ar821 GLN 119 HG3 0.05 0.08 -0.22 -0.04 2.39 2.26 1ar821 GLN 119 HE21 0.02 -0.02 -0.09 -0.04 6.97 6.84 1ar821 GLN 119 HE22 0.03 0.05 -0.12 -0.04 7.69 7.61 1ar821 GLY 120 H 0.12 0.10 0.12 -0.55 8.43 8.23 1ar821 GLY 120 HA2 0.20 0.17 0.09 -0.51 4.01 3.96 1ar821 GLY 120 HA3 0.20 0.13 0.52 -0.51 4.01 4.34 1ar821 ALA 121 H 0.39 0.72 0.23 -0.55 8.40 9.19 1ar821 ALA 121 HA 0.21 0.38 1.17 -0.75 4.34 5.35 1ar821 ALA 121 HB3 0.13 -0.02 -0.06 -0.04 1.41 1.42 1ar821 LEU 122 H 0.04 0.71 0.25 -0.55 8.37 8.83 1ar821 LEU 122 HA -0.11 0.15 1.02 -0.75 4.35 4.65 1ar821 LEU 122 HB2 -0.15 -0.05 0.08 -0.04 1.64 1.48 1ar821 LEU 122 HB3 -0.20 0.05 -0.16 -0.04 1.64 1.29 1ar821 LEU 122 HG -0.90 -0.02 -0.18 -0.04 1.64 0.49 1ar821 LEU 122 HD13 -0.33 0.01 -0.16 -0.04 0.93 0.41 1ar821 LEU 122 HD23 -1.09 -0.00 -0.23 -0.04 0.89 -0.48 1ar821 GLY 123 H -0.01 0.75 0.35 -0.55 8.43 8.97 1ar821 GLY 123 HA2 -0.22 0.13 0.88 -0.51 4.01 4.28 1ar821 GLY 123 HA3 -0.14 0.02 0.36 -0.51 4.01 3.75 1ar821 VAL 124 H -0.39 0.71 0.32 -0.55 8.24 8.33 1ar821 VAL 124 HA -0.12 0.25 1.08 -0.75 4.13 4.58 1ar821 VAL 124 HB -0.17 -0.04 0.16 -0.04 2.12 2.03 1ar821 VAL 124 HG13 -0.09 -0.01 -0.23 -0.04 0.97 0.60 1ar821 VAL 124 HG23 -0.12 -0.01 -0.23 -0.04 0.95 0.55 1ar821 PHE 125 H 0.11 0.73 0.28 -0.55 8.34 8.91 1ar821 PHE 125 HA 0.05 0.30 1.03 -0.75 4.62 5.25 1ar821 PHE 125 HB2 0.00 -0.09 0.08 -0.04 3.15 3.11 1ar821 PHE 125 HB3 0.04 0.09 -0.13 -0.04 3.06 3.01 1ar821 PHE 125 HD2 -0.08 0.20 -0.20 -0.04 7.28 7.16 1ar821 PHE 125 HE2 -0.81 -0.03 -0.26 -0.04 7.38 6.24 1ar821 PHE 125 HZ -0.95 -0.03 -0.15 -0.04 7.32 6.15 1ar821 ALA 126 H 0.15 0.79 0.23 -0.55 8.40 9.01 1ar821 ALA 126 HA 0.10 0.24 1.06 -0.75 4.34 4.98 1ar821 ALA 126 HB3 -0.23 -0.03 0.06 -0.04 1.41 1.17 1ar821 VAL 127 H 0.15 0.67 0.25 -0.55 8.24 8.77 1ar821 VAL 127 HA -0.43 0.25 0.97 -0.75 4.13 4.17 1ar821 VAL 127 HB -0.18 -0.11 0.08 -0.04 2.12 1.87 1ar821 VAL 127 HG13 -0.83 0.04 -0.21 -0.04 0.97 -0.07 1ar821 VAL 127 HG23 -0.40 0.01 -0.22 -0.04 0.95 0.30 1ar821 PRO 128 HA -0.80 0.19 0.64 -0.51 4.44 3.96 1ar821 PRO 128 HB2 -0.28 0.01 -0.02 -0.04 2.28 1.95 1ar821 PRO 128 HB3 -0.76 0.02 0.10 -0.04 2.02 1.34 1ar821 PRO 128 HG2 0.11 0.02 0.09 -0.04 2.03 2.21 1ar821 PRO 128 HG3 0.10 0.03 0.09 -0.04 2.03 2.22 1ar821 PRO 128 HD2 -0.33 0.08 0.26 -0.04 3.68 3.65 1ar821 PRO 128 HD3 0.22 0.31 0.23 -0.04 3.65 4.37 1ar821 GLU 129 H -0.30 0.62 0.28 -0.55 8.60 8.66 1ar821 GLU 129 HA -0.08 0.10 0.31 -0.75 4.29 3.86 1ar821 GLU 129 HB2 -0.09 0.13 0.01 -0.04 2.09 2.10 1ar821 GLU 129 HB3 -0.05 -0.06 0.18 -0.04 1.99 2.02 1ar821 GLU 129 HG2 -0.16 -0.03 -0.13 -0.04 2.34 1.98 1ar821 GLU 129 HG3 -0.07 -0.04 -0.04 -0.04 2.34 2.15 1ar821 MET 130 H -0.10 0.11 -0.29 -0.55 8.47 7.64 1ar821 MET 130 HA -0.17 0.15 0.30 -0.75 4.52 4.05 1ar821 MET 130 HB2 -0.11 0.06 0.01 -0.04 2.15 2.07 1ar821 MET 130 HB3 -0.10 -0.06 0.08 -0.04 2.03 1.91 1ar821 MET 130 HG2 -0.26 -0.01 -0.15 -0.04 2.63 2.17 1ar821 MET 130 HG3 -0.18 0.07 -0.13 -0.04 2.56 2.28 1ar821 MET 130 HE3 -0.08 0.00 -0.12 -0.04 2.10 1.85 1ar821 CYS 131 H -0.11 0.57 0.20 -0.55 8.50 8.61 1ar821 CYS 131 HA -0.14 -0.01 0.46 -0.75 4.58 4.14 1ar821 CYS 131 HB2 -0.08 0.00 0.16 -0.04 2.97 3.01 1ar821 CYS 131 HB3 -0.07 -0.02 0.02 -0.04 2.97 2.87 1ar821 LEU 132 H -0.55 0.10 0.18 -0.55 8.37 7.56 1ar821 LEU 132 HA -0.41 0.30 0.94 -0.75 4.35 4.43 1ar821 LEU 132 HB2 -2.33 -0.07 0.06 -0.04 1.64 -0.74 1ar821 LEU 132 HB3 -0.99 -0.02 0.10 -0.04 1.64 0.69 1ar821 LEU 132 HG -0.86 0.19 -0.11 -0.04 1.64 0.82 1ar821 LEU 132 HD13 -2.00 -0.02 -0.06 -0.04 0.93 -1.20 1ar821 LEU 132 HD23 -0.53 -0.01 -0.16 -0.04 0.89 0.16 1ar821 ALA 133 H -0.25 0.71 0.31 -0.55 8.40 8.63 1ar821 ALA 133 HA -0.02 0.05 0.74 -0.75 4.34 4.36 1ar821 ALA 133 HB3 -0.09 0.00 0.05 -0.04 1.41 1.33 1ar821 GLY 134 H 0.10 0.07 0.18 -0.55 8.43 8.23 1ar821 GLY 134 HA2 0.23 0.14 0.48 -0.51 4.01 4.36 1ar821 GLY 134 HA3 0.13 -0.10 0.32 -0.51 4.01 3.85 1ar821 ASP 135 H 0.11 0.44 0.17 -0.55 8.40 8.58 1ar821 ASP 135 HA 0.28 0.19 0.63 -0.75 4.63 4.97 1ar821 ASP 135 HB2 -0.01 -0.09 0.22 -0.04 2.71 2.78 1ar821 ASP 135 HB3 0.06 0.23 -0.09 -0.04 2.70 2.86 1ar821 SER 136 H 0.15 0.06 -0.30 -0.55 8.46 7.83 1ar821 SER 136 HA 0.10 0.30 1.33 -0.75 4.49 5.48 1ar821 SER 136 HB2 0.10 -0.02 -0.00 -0.04 3.95 3.99 1ar821 SER 136 HB3 0.11 0.11 0.11 -0.04 3.93 4.21 1ar821 ASN 137 H 0.10 0.25 0.11 -0.55 8.53 8.45 1ar821 ASN 137 HA 0.10 0.26 0.93 -0.75 4.76 5.29 1ar821 ASN 137 HB2 0.11 0.02 0.06 -0.04 2.88 3.03 1ar821 ASN 137 HB3 0.08 0.01 0.15 -0.04 2.79 2.99 1ar821 ASN 137 HD21 0.32 0.01 -0.05 -0.04 7.03 7.27 1ar821 ASN 137 HD22 0.18 -0.00 -0.02 -0.04 7.74 7.87 1ar821 THR 138 H 0.05 0.05 -0.06 -0.55 8.28 7.77 1ar821 THR 138 HA 0.02 0.32 1.09 -0.75 4.39 5.06 1ar821 THR 138 HB 0.00 0.02 0.15 -0.04 4.32 4.45 1ar821 THR 138 HG23 0.02 -0.00 -0.12 -0.04 1.22 1.08 1ar821 THR 139 H 0.03 0.19 -0.14 -0.55 8.28 7.81 1ar821 THR 139 HA -0.03 0.10 0.46 -0.75 4.39 4.17 1ar821 THR 139 HB -0.09 0.18 -0.02 -0.04 4.32 4.35 1ar821 THR 139 HG23 -0.02 -0.05 -0.20 -0.04 1.22 0.91 1ar821 THR 140 H -0.01 0.20 0.09 -0.55 8.28 8.01 1ar821 THR 140 HA 0.05 0.20 1.03 -0.75 4.39 4.92 1ar821 THR 140 HB 0.02 -0.00 0.09 -0.04 4.32 4.39 1ar821 THR 140 HG23 0.01 0.01 -0.18 -0.04 1.22 1.02 1ar821 MET 141 H 0.06 0.13 0.16 -0.55 8.47 8.27 1ar821 MET 141 HA 0.07 0.03 0.35 -0.75 4.52 4.21 1ar821 MET 141 HB2 0.04 0.14 -0.11 -0.04 2.15 2.18 1ar821 MET 141 HB3 0.04 0.05 0.15 -0.04 2.03 2.23 1ar821 MET 141 HG2 0.02 0.04 0.02 -0.04 2.63 2.67 1ar821 MET 141 HG3 0.02 -0.12 -0.19 -0.04 2.56 2.22 1ar821 MET 141 HE3 0.02 0.01 0.01 -0.04 2.10 2.10 1ar821 HIS 142 H 0.13 -0.07 -0.25 -0.55 8.41 7.67 1ar821 HIS 142 HA -0.00 0.30 0.81 -0.75 4.63 4.99 1ar821 HIS 142 HB2 0.01 0.18 -0.40 -0.04 3.26 3.01 1ar821 HIS 142 HB3 0.01 -0.11 -0.23 -0.04 3.20 2.83 1ar821 HIS 142 HD2 0.00 0.09 0.00 -0.04 6.97 7.02 1ar821 HIS 142 HE1 -0.00 0.03 -0.04 -0.04 7.75 7.70 1ar821 THR 143 H -0.02 -0.03 -0.14 -0.55 8.28 7.54 1ar821 THR 143 HA -0.21 0.01 0.22 -0.75 4.39 3.65 1ar821 THR 143 HB -0.38 0.04 -0.10 -0.04 4.32 3.83 1ar821 THR 143 HG23 -0.90 0.06 -0.19 -0.04 1.22 0.15 1ar821 SER 144 H -0.20 0.54 0.30 -0.55 8.46 8.56 1ar821 SER 144 HA -0.08 0.16 0.49 -0.75 4.49 4.31 1ar821 SER 144 HB2 -0.03 -0.05 0.14 -0.04 3.95 3.97 1ar821 SER 144 HB3 -0.12 0.12 0.19 -0.04 3.93 4.08 1ar821 TYR 145 H 0.13 0.17 0.16 -0.55 8.29 8.19 1ar821 TYR 145 HA -0.01 0.10 0.37 -0.75 4.56 4.27 1ar821 TYR 145 HB2 0.00 0.03 0.16 -0.04 3.06 3.21 1ar821 TYR 145 HB3 -0.00 -0.04 0.16 -0.04 2.98 3.05 1ar821 TYR 145 HD2 0.04 0.02 -0.10 -0.04 7.15 7.07 1ar821 TYR 145 HE2 0.08 0.08 -0.03 -0.04 6.85 6.94 1ar821 GLN 146 H 0.13 0.03 -0.19 -0.55 8.47 7.89 1ar821 GLN 146 HA 0.08 0.16 0.30 -0.75 4.36 4.13 1ar821 GLN 146 HB2 0.02 -0.09 0.02 -0.04 2.15 2.06 1ar821 GLN 146 HB3 0.03 0.13 -0.05 -0.04 2.02 2.08 1ar821 GLN 146 HG2 0.04 -0.21 -0.24 -0.04 2.40 1.95 1ar821 GLN 146 HG3 0.11 0.12 -0.25 -0.04 2.39 2.33 1ar821 GLN 146 HE21 0.05 -0.10 0.05 -0.04 6.97 6.92 1ar821 GLN 146 HE22 0.08 0.50 0.08 -0.04 7.69 8.30 1ar821 ASN 147 H -0.06 0.02 -0.24 -0.55 8.53 7.69 1ar821 ASN 147 HA -0.04 0.11 0.41 -0.75 4.76 4.48 1ar821 ASN 147 HB2 -0.16 0.03 0.25 -0.04 2.88 2.95 1ar821 ASN 147 HB3 -0.19 -0.17 0.13 -0.04 2.79 2.52 1ar821 ASN 147 HD21 -0.05 0.04 0.02 -0.04 7.03 6.99 1ar821 ASN 147 HD22 -0.10 0.27 0.02 -0.04 7.74 7.89 1ar821 ALA 148 H -0.16 0.50 -0.31 -0.55 8.40 7.88 1ar821 ALA 148 HA -0.13 0.00 0.51 -0.75 4.34 3.96 1ar821 ALA 148 HB3 -0.13 -0.01 -0.06 -0.04 1.41 1.17 1ar821 ASN 149 H -0.09 0.42 -0.31 -0.55 8.53 8.01 1ar821 ASN 149 HA 0.08 0.12 0.97 -0.75 4.76 5.18 1ar821 ASN 149 HB2 -0.26 0.12 0.19 -0.04 2.88 2.88 1ar821 ASN 149 HB3 -0.07 -0.14 0.07 -0.04 2.79 2.62 1ar821 ASN 149 HD21 -0.53 -0.02 -0.09 -0.04 7.03 6.34 1ar821 ASN 149 HD22 -1.02 0.29 0.05 -0.04 7.74 7.02 1ar821 PRO 150 HA -0.03 0.15 0.31 -0.51 4.44 4.36 1ar821 PRO 150 HB2 -0.19 -0.09 -0.07 -0.04 2.28 1.88 1ar821 PRO 150 HB3 -0.19 0.11 -0.01 -0.04 2.02 1.89 1ar821 PRO 150 HG2 -0.39 -0.09 -0.06 -0.04 2.03 1.44 1ar821 PRO 150 HG3 -0.41 0.06 -0.19 -0.04 2.03 1.45 1ar821 PRO 150 HD2 0.19 -0.01 0.13 -0.04 3.68 3.94 1ar821 PRO 150 HD3 0.28 0.30 -0.47 -0.04 3.65 3.72 1ar821 GLY 151 H 0.05 0.01 -0.61 -0.55 8.43 7.34 1ar821 GLY 151 HA2 0.09 0.14 0.14 -0.51 4.01 3.87 1ar821 GLY 151 HA3 0.07 0.06 0.56 -0.51 4.01 4.19 1ar821 GLU 152 H 0.08 0.13 0.21 -0.55 8.60 8.47 1ar821 GLU 152 HA 0.18 0.03 0.38 -0.75 4.29 4.12 1ar821 GLU 152 HB2 0.05 0.11 0.22 -0.04 2.09 2.43 1ar821 GLU 152 HB3 0.06 -0.05 0.23 -0.04 1.99 2.19 1ar821 GLU 152 HG2 0.07 0.03 -0.12 -0.04 2.34 2.27 1ar821 GLU 152 HG3 0.09 -0.07 -0.20 -0.04 2.34 2.13 1ar821 LYS 153 H 0.06 0.20 -0.28 -0.55 8.42 7.84 1ar821 LYS 153 HA 0.15 0.06 0.65 -0.75 4.32 4.43 1ar821 LYS 153 HB2 0.00 -0.04 0.14 -0.04 1.87 1.93 1ar821 LYS 153 HB3 0.02 -0.10 0.12 -0.04 1.79 1.79 1ar821 LYS 153 HG2 -0.06 0.18 0.02 -0.04 1.46 1.56 1ar821 LYS 153 HG3 -0.13 0.25 -0.23 -0.04 1.46 1.30 1ar821 LYS 153 HD2 -0.04 -0.07 0.02 -0.04 1.69 1.56 1ar821 LYS 153 HD3 -0.01 -0.09 0.05 -0.04 1.68 1.59 1ar821 LYS 153 HE2 -0.09 0.08 0.05 -0.04 2.99 2.99 1ar821 LYS 153 HE3 -0.05 -0.10 0.03 -0.04 2.99 2.84 1ar821 GLY 154 H -0.06 0.30 -0.32 -0.55 8.43 7.80 1ar821 GLY 154 HA2 -0.70 -0.07 0.38 -0.51 4.01 3.11 1ar821 GLY 154 HA3 -1.46 0.12 0.47 -0.51 4.01 2.62 1ar821 GLY 155 H -1.94 0.50 0.37 -0.55 8.43 6.82 1ar821 GLY 155 HA2 -0.73 0.21 0.87 -0.51 4.01 3.85 1ar821 GLY 155 HA3 -1.84 -0.01 0.39 -0.51 4.01 2.05 1ar821 THR 156 H -0.25 0.22 0.21 -0.55 8.28 7.91 1ar821 THR 156 HA -0.36 0.14 1.24 -0.75 4.39 4.66 1ar821 THR 156 HB -0.27 0.13 0.27 -0.04 4.32 4.41 1ar821 THR 156 HG23 -0.26 -0.02 -0.08 -0.04 1.22 0.81 1ar821 PHE 157 H 0.09 0.41 0.00 -0.55 8.34 8.29 1ar821 PHE 157 HA 0.06 0.23 0.83 -0.75 4.62 4.98 1ar821 PHE 157 HB2 -0.09 0.02 -0.24 -0.04 3.15 2.80 1ar821 PHE 157 HB3 -0.03 -0.06 -0.00 -0.04 3.06 2.93 1ar821 PHE 157 HD2 -0.03 -0.06 -0.50 -0.04 7.28 6.65 1ar821 PHE 157 HE2 0.02 0.08 -0.46 -0.04 7.38 6.98 1ar821 PHE 157 HZ -0.05 0.03 -0.21 -0.04 7.32 7.05 1ar821 THR 158 H 0.15 0.64 0.28 -0.55 8.28 8.79 1ar821 THR 158 HA 0.04 0.21 0.87 -0.75 4.39 4.75 1ar821 THR 158 HB 0.04 0.10 -0.00 -0.04 4.32 4.41 1ar821 THR 158 HG23 0.08 0.01 -0.25 -0.04 1.22 1.02 1ar821 GLY 159 H 0.05 0.23 0.15 -0.55 8.43 8.32 1ar821 GLY 159 HA2 0.12 0.02 0.76 -0.51 4.01 4.40 1ar821 GLY 159 HA3 0.08 0.09 0.39 -0.51 4.01 4.06 1ar821 THR 160 H 0.08 0.12 -0.31 -0.55 8.28 7.62 1ar821 THR 160 HA 0.14 0.23 1.09 -0.75 4.39 5.09 1ar821 THR 160 HB 0.04 -0.02 -0.07 -0.04 4.32 4.23 1ar821 THR 160 HG23 0.06 0.04 -0.22 -0.04 1.22 1.06 1ar821 PHE 161 H 0.23 0.15 0.07 -0.55 8.34 8.24 1ar821 PHE 161 HA 0.01 0.11 0.49 -0.75 4.62 4.48 1ar821 PHE 161 HB2 -0.00 -0.03 0.05 -0.04 3.15 3.13 1ar821 PHE 161 HB3 0.02 -0.02 0.14 -0.04 3.06 3.16 1ar821 PHE 161 HD2 0.01 0.04 -0.06 -0.04 7.28 7.23 1ar821 PHE 161 HE2 0.01 0.07 -0.06 -0.04 7.38 7.36 1ar821 PHE 161 HZ 0.01 -0.04 -0.37 -0.04 7.32 6.88 1ar821 THR 162 H -0.32 0.23 0.14 -0.55 8.28 7.78 1ar821 THR 162 HA -0.31 0.23 0.93 -0.75 4.39 4.48 1ar821 THR 162 HB -0.09 0.00 -0.17 -0.04 4.32 4.02 1ar821 THR 162 HG23 -0.08 0.06 0.07 -0.04 1.22 1.22 1ar821 PRO 163 HA -0.52 0.15 0.39 -0.51 4.44 3.95 1ar821 PRO 163 HB2 -0.07 0.00 -0.09 -0.04 2.28 2.09 1ar821 PRO 163 HB3 -0.02 -0.01 -0.04 -0.04 2.02 1.90 1ar821 PRO 163 HG2 -0.06 0.01 0.04 -0.04 2.03 1.98 1ar821 PRO 163 HG3 0.03 0.04 -0.02 -0.04 2.03 2.04 1ar821 PRO 163 HD2 -0.20 0.08 0.18 -0.04 3.68 3.70 1ar821 PRO 163 HD3 -0.51 0.29 -0.05 -0.04 3.65 3.34 1ar821 ASP 164 H -0.09 0.53 0.38 -0.55 8.40 8.67 1ar821 ASP 164 HA -0.05 -0.01 0.65 -0.75 4.63 4.47 1ar821 ASP 164 HB2 -0.02 0.04 0.18 -0.04 2.71 2.86 1ar821 ASP 164 HB3 0.00 0.04 0.11 -0.04 2.70 2.82 1ar821 ASN 165 H -0.03 0.11 0.23 -0.55 8.53 8.30 1ar821 ASN 165 HA -0.00 0.41 1.42 -0.75 4.76 5.83 1ar821 ASN 165 HB2 -0.02 0.05 0.10 -0.04 2.88 2.97 1ar821 ASN 165 HB3 -0.01 -0.05 -0.04 -0.04 2.79 2.65 1ar821 ASN 165 HD21 -0.00 -0.01 -0.04 -0.04 7.03 6.93 1ar821 ASN 165 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.67 1ar821 ASN 166 H -0.01 0.08 0.03 -0.55 8.53 8.09 1ar821 ASN 166 HA 0.00 0.04 0.50 -0.75 4.76 4.54 1ar821 ASN 166 HB2 -0.00 0.02 0.14 -0.04 2.88 3.00 1ar821 ASN 166 HB3 -0.00 -0.00 0.12 -0.04 2.79 2.86 1ar821 ASN 166 HD21 0.00 -0.01 0.02 -0.04 7.03 7.00 1ar821 ASN 166 HD22 -0.00 0.00 0.05 -0.04 7.74 7.74 1ar821 GLN 167 H 0.00 0.32 0.33 -0.55 8.47 8.57 1ar821 GLN 167 HA 0.02 0.06 0.26 -0.75 4.36 3.95 1ar821 GLN 167 HB2 0.01 -0.05 0.12 -0.04 2.15 2.18 1ar821 GLN 167 HB3 0.01 0.02 -0.04 -0.04 2.02 1.96 1ar821 GLN 167 HG2 0.01 -0.03 -0.00 -0.04 2.40 2.34 1ar821 GLN 167 HG3 0.01 0.08 0.09 -0.04 2.39 2.53 1ar821 GLN 167 HE21 -0.00 0.01 0.00 -0.04 6.97 6.94 1ar821 GLN 167 HE22 -0.00 0.01 0.00 -0.04 7.69 7.65 1ar821 THR 168 H 0.01 -0.01 -0.24 -0.55 8.28 7.49 1ar821 THR 168 HA 0.01 0.10 0.37 -0.75 4.39 4.11 1ar821 THR 168 HB 0.00 -0.07 0.06 -0.04 4.32 4.27 1ar821 THR 168 HG23 0.00 -0.02 -0.19 -0.04 1.22 0.97 1ar821 SER 169 H 0.01 0.04 -0.50 -0.55 8.46 7.46 1ar821 SER 169 HA 0.02 0.23 0.70 -0.75 4.49 4.69 1ar821 SER 169 HB2 0.00 0.04 0.04 -0.04 3.95 4.00 1ar821 SER 169 HB3 0.01 0.04 -0.16 -0.04 3.93 3.77 1ar821 PRO 170 HA 0.02 0.08 0.40 -0.51 4.44 4.42 1ar821 PRO 170 HB2 0.06 -0.10 -0.10 -0.04 2.28 2.10 1ar821 PRO 170 HB3 0.06 0.00 -0.02 -0.04 2.02 2.02 1ar821 PRO 170 HG2 0.15 0.01 -0.01 -0.04 2.03 2.14 1ar821 PRO 170 HG3 0.07 0.11 -0.04 -0.04 2.03 2.13 1ar821 PRO 170 HD2 0.04 0.10 0.03 -0.04 3.68 3.82 1ar821 PRO 170 HD3 0.03 0.24 -0.56 -0.04 3.65 3.33 1ar821 ALA 171 H 0.00 0.07 0.15 -0.55 8.40 8.07 1ar821 ALA 171 HA -0.02 0.13 0.41 -0.75 4.34 4.11 1ar821 ALA 171 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.46 1ar821 ARG 172 H -0.01 -0.01 -0.28 -0.55 8.46 7.61 1ar821 ARG 172 HA -0.09 -0.03 0.18 -0.75 4.34 3.65 1ar821 ARG 172 HB2 -0.11 0.20 -0.29 -0.04 1.90 1.66 1ar821 ARG 172 HB3 -0.20 -0.22 0.36 -0.04 1.80 1.69 1ar821 ARG 172 HG2 -0.63 0.14 0.01 -0.04 1.67 1.15 1ar821 ARG 172 HG3 -0.13 -0.03 -0.12 -0.04 1.67 1.35 1ar821 ARG 172 HD2 -0.18 -0.00 -0.02 -0.04 3.22 2.98 1ar821 ARG 172 HD3 -0.18 -0.05 0.01 -0.04 3.22 2.96 1ar821 ARG 173 H -0.04 0.02 -0.13 -0.55 8.46 7.76 1ar821 ARG 173 HA -0.22 0.19 0.86 -0.75 4.34 4.42 1ar821 ARG 173 HB2 -0.01 0.10 0.12 -0.04 1.90 2.06 1ar821 ARG 173 HB3 -0.07 0.11 -0.06 -0.04 1.80 1.74 1ar821 ARG 173 HG2 -0.03 0.01 -0.30 -0.04 1.67 1.31 1ar821 ARG 173 HG3 -0.01 -0.09 -0.06 -0.04 1.67 1.48 1ar821 ARG 173 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.10 1ar821 ARG 173 HD3 0.02 0.12 -0.01 -0.04 3.22 3.31 1ar821 PHE 174 H -0.15 0.22 0.07 -0.55 8.34 7.93 1ar821 PHE 174 HA -0.01 0.00 0.50 -0.75 4.62 4.36 1ar821 PHE 174 HB2 0.04 0.01 0.08 -0.04 3.15 3.25 1ar821 PHE 174 HB3 -0.13 0.05 0.03 -0.04 3.06 2.97 1ar821 PHE 174 HD2 -0.06 0.03 -0.26 -0.04 7.28 6.95 1ar821 PHE 174 HE2 -0.13 0.11 -0.01 -0.04 7.38 7.31 1ar821 PHE 174 HZ -0.12 0.01 -0.01 -0.04 7.32 7.16 1ar821 CYS 175 H 0.18 0.70 0.05 -0.55 8.50 8.89 1ar821 CYS 175 HA 0.12 0.19 0.49 -0.75 4.58 4.63 1ar821 CYS 175 HB2 0.15 -0.04 -0.19 -0.04 2.97 2.85 1ar821 CYS 175 HB3 0.43 0.05 -0.01 -0.04 2.97 3.40 1ar821 PRO 176 HA -0.05 0.02 0.45 -0.51 4.44 4.36 1ar821 PRO 176 HB2 -0.36 -0.02 -0.03 -0.04 2.28 1.83 1ar821 PRO 176 HB3 -0.42 0.09 0.07 -0.04 2.02 1.72 1ar821 PRO 176 HG2 -0.18 0.19 -0.00 -0.04 2.03 1.99 1ar821 PRO 176 HG3 -0.26 0.02 -0.02 -0.04 2.03 1.73 1ar821 PRO 176 HD2 0.03 0.05 0.06 -0.04 3.68 3.78 1ar821 PRO 176 HD3 0.09 0.20 -0.19 -0.04 3.65 3.71 1ar821 VAL 177 H -0.00 0.18 0.21 -0.55 8.24 8.08 1ar821 VAL 177 HA 0.08 0.33 0.61 -0.75 4.13 4.40 1ar821 VAL 177 HB -0.19 -0.07 0.09 -0.04 2.12 1.90 1ar821 VAL 177 HG13 -0.18 -0.04 -0.21 -0.04 0.97 0.50 1ar821 VAL 177 HG23 0.10 0.05 -0.18 -0.04 0.95 0.89 1ar821 ASP 178 H 0.10 0.72 0.28 -0.55 8.40 8.95 1ar821 ASP 178 HA -0.22 0.04 0.24 -0.75 4.63 3.94 1ar821 ASP 178 HB2 -0.12 0.05 0.04 -0.04 2.71 2.64 1ar821 ASP 178 HB3 -0.02 0.08 0.04 -0.04 2.70 2.76 1ar821 TYR 179 H 0.09 0.17 -0.07 -0.55 8.29 7.93 1ar821 TYR 179 HA -0.08 0.11 0.38 -0.75 4.56 4.22 1ar821 TYR 179 HB2 -0.02 -0.02 0.18 -0.04 3.06 3.16 1ar821 TYR 179 HB3 -0.02 0.06 0.12 -0.04 2.98 3.10 1ar821 TYR 179 HD2 -0.01 -0.02 -0.02 -0.04 7.15 7.06 1ar821 TYR 179 HE2 0.01 0.05 -0.03 -0.04 6.85 6.83 1ar821 LEU 180 H -0.36 0.33 -0.64 -0.55 8.37 7.14 1ar821 LEU 180 HA -0.16 0.38 0.92 -0.75 4.35 4.74 1ar821 LEU 180 HB2 -0.35 0.04 0.04 -0.04 1.64 1.33 1ar821 LEU 180 HB3 -0.21 -0.20 0.16 -0.04 1.64 1.34 1ar821 LEU 180 HG -1.18 -0.08 -0.31 -0.04 1.64 0.03 1ar821 LEU 180 HD13 -0.27 0.00 -0.05 -0.04 0.93 0.57 1ar821 LEU 180 HD23 -0.07 0.04 -0.23 -0.04 0.89 0.59 1ar821 LEU 181 H -0.18 0.46 -0.06 -0.55 8.37 8.04 1ar821 LEU 181 HA -0.23 0.09 0.26 -0.75 4.35 3.72 1ar821 LEU 181 HB2 -0.16 -0.03 -0.21 -0.04 1.64 1.20 1ar821 LEU 181 HB3 -0.09 0.03 -0.18 -0.04 1.64 1.36 1ar821 LEU 181 HG -0.08 0.02 0.04 -0.04 1.64 1.58 1ar821 LEU 181 HD13 -0.27 0.00 -0.05 -0.04 0.93 0.57 1ar821 LEU 181 HD23 -0.02 0.00 -0.13 -0.04 0.89 0.69 1ar821 GLY 182 H -0.02 0.39 -0.51 -0.55 8.43 7.75 1ar821 GLY 182 HA2 -0.04 -0.20 0.27 -0.51 4.01 3.52 1ar821 GLY 182 HA3 -0.06 0.07 0.34 -0.51 4.01 3.86 1ar821 ASN 183 H -0.11 0.52 -0.30 -0.55 8.53 8.10 1ar821 ASN 183 HA -0.14 0.07 0.90 -0.75 4.76 4.84 1ar821 ASN 183 HB2 -0.10 -0.00 0.14 -0.04 2.88 2.88 1ar821 ASN 183 HB3 -0.15 0.17 -0.13 -0.04 2.79 2.63 1ar821 ASN 183 HD21 0.02 -0.07 -0.11 -0.04 7.03 6.83 1ar821 ASN 183 HD22 -0.07 0.07 -0.07 -0.04 7.74 7.63 1ar821 GLY 184 H -0.13 0.20 0.12 -0.55 8.43 8.08 1ar821 GLY 184 HA2 -0.12 -0.06 0.28 -0.51 4.01 3.60 1ar821 GLY 184 HA3 -0.09 0.12 0.37 -0.51 4.01 3.90 1ar821 THR 185 H -0.08 0.25 -0.14 -0.55 8.28 7.76 1ar821 THR 185 HA -0.04 0.19 0.91 -0.75 4.39 4.70 1ar821 THR 185 HB -0.03 -0.03 -0.02 -0.04 4.32 4.19 1ar821 THR 185 HG23 -0.03 0.04 -0.24 -0.04 1.22 0.96 1ar821 LEU 186 H -0.02 0.13 0.09 -0.55 8.37 8.02 1ar821 LEU 186 HA -0.01 0.31 0.72 -0.75 4.35 4.63 1ar821 LEU 186 HB2 0.00 -0.02 0.15 -0.04 1.64 1.73 1ar821 LEU 186 HB3 0.03 -0.08 0.04 -0.04 1.64 1.59 1ar821 LEU 186 HG 0.02 -0.00 0.02 -0.04 1.64 1.64 1ar821 LEU 186 HD13 0.03 0.00 0.02 -0.04 0.93 0.94 1ar821 LEU 186 HD23 0.12 0.03 0.01 -0.04 0.89 1.00 1ar821 LEU 187 H -0.02 0.61 0.21 -0.55 8.37 8.62 1ar821 LEU 187 HA -0.18 0.07 0.23 -0.75 4.35 3.70 1ar821 LEU 187 HB2 -0.12 0.09 0.12 -0.04 1.64 1.69 1ar821 LEU 187 HB3 -0.01 -0.04 0.12 -0.04 1.64 1.67 1ar821 LEU 187 HG -0.16 -0.04 -0.21 -0.04 1.64 1.19 1ar821 LEU 187 HD13 -0.31 0.02 -0.02 -0.04 0.93 0.58 1ar821 LEU 187 HD23 0.01 0.00 -0.13 -0.04 0.89 0.74 1ar821 GLY 188 H 0.04 0.09 -0.21 -0.55 8.43 7.80 1ar821 GLY 188 HA2 0.22 0.06 0.32 -0.51 4.01 4.10 1ar821 GLY 188 HA3 0.08 0.02 0.27 -0.51 4.01 3.87 1ar821 ASN 189 H -0.00 0.52 -0.39 -0.55 8.53 8.11 1ar821 ASN 189 HA 0.08 0.16 0.81 -0.75 4.76 5.06 1ar821 ASN 189 HB2 -0.05 0.12 0.02 -0.04 2.88 2.93 1ar821 ASN 189 HB3 -0.05 -0.02 0.12 -0.04 2.79 2.79 1ar821 ASN 189 HD21 -0.00 -0.02 -0.01 -0.04 7.03 6.95 1ar821 ASN 189 HD22 -0.02 -0.02 0.02 -0.04 7.74 7.69 1ar821 ALA 190 H -0.18 0.72 -0.12 -0.55 8.40 8.27 1ar821 ALA 190 HA -0.19 0.04 0.31 -0.75 4.34 3.75 1ar821 ALA 190 HB3 -0.86 0.00 0.03 -0.04 1.41 0.54 1ar821 PHE 191 H 0.12 0.13 -0.59 -0.55 8.34 7.45 1ar821 PHE 191 HA -0.14 0.15 0.39 -0.75 4.62 4.27 1ar821 PHE 191 HB2 -0.03 0.02 -0.03 -0.04 3.15 3.07 1ar821 PHE 191 HB3 -0.08 -0.01 0.04 -0.04 3.06 2.97 1ar821 PHE 191 HD2 -0.38 0.15 -0.05 -0.04 7.28 6.96 1ar821 PHE 191 HE2 0.00 -0.04 -0.07 -0.04 7.38 7.23 1ar821 PHE 191 HZ 0.11 -0.05 -0.08 -0.04 7.32 7.27 1ar821 VAL 192 H -0.05 0.43 -0.29 -0.55 8.24 7.77 1ar821 VAL 192 HA 0.08 0.04 0.57 -0.75 4.13 4.06 1ar821 VAL 192 HB -0.08 -0.05 0.09 -0.04 2.12 2.03 1ar821 VAL 192 HG13 -0.05 0.02 0.04 -0.04 0.97 0.94 1ar821 VAL 192 HG23 -0.54 0.03 -0.14 -0.04 0.95 0.26 1ar821 PHE 193 H 0.00 0.37 -0.34 -0.55 8.34 7.82 1ar821 PHE 193 HA 0.17 0.10 0.85 -0.75 4.62 4.98 1ar821 PHE 193 HB2 0.17 0.13 0.06 -0.04 3.15 3.47 1ar821 PHE 193 HB3 0.20 0.24 0.04 -0.04 3.06 3.50 1ar821 PHE 193 HD2 0.04 0.03 0.06 -0.04 7.28 7.36 1ar821 PHE 193 HE2 -0.02 -0.03 -0.05 -0.04 7.38 7.24 1ar821 PHE 193 HZ -0.02 -0.01 -0.07 -0.04 7.32 7.18 1ar821 PRO 194 HA -0.01 -0.00 0.50 -0.51 4.44 4.42 1ar821 PRO 194 HB2 -0.12 -0.03 0.07 -0.04 2.28 2.16 1ar821 PRO 194 HB3 -0.19 -0.10 0.15 -0.04 2.02 1.83 1ar821 PRO 194 HG2 0.08 0.08 0.17 -0.04 2.03 2.31 1ar821 PRO 194 HG3 -0.62 -0.08 0.17 -0.04 2.03 1.45 1ar821 PRO 194 HD2 0.37 0.30 0.36 -0.04 3.68 4.67 1ar821 PRO 194 HD3 0.00 0.14 0.28 -0.04 3.65 4.03 1ar821 HIS 195 H -0.25 0.19 0.28 -0.55 8.41 8.08 1ar821 HIS 195 HA -0.11 0.12 0.85 -0.75 4.63 4.74 1ar821 HIS 195 HB2 -0.47 0.02 0.02 -0.04 3.26 2.79 1ar821 HIS 195 HB3 0.05 0.11 -0.32 -0.04 3.20 2.99 1ar821 HIS 195 HD2 0.06 -0.11 -0.40 -0.04 6.97 6.47 1ar821 HIS 195 HE1 0.25 0.05 0.05 -0.04 7.75 8.05 1ar821 GLN 196 H -0.13 0.57 0.35 -0.55 8.47 8.72 1ar821 GLN 196 HA -0.04 0.18 0.72 -0.75 4.36 4.47 1ar821 GLN 196 HB2 -0.09 -0.09 -0.02 -0.04 2.15 1.90 1ar821 GLN 196 HB3 -0.05 0.06 0.04 -0.04 2.02 2.02 1ar821 GLN 196 HG2 -0.09 0.14 0.11 -0.04 2.40 2.52 1ar821 GLN 196 HG3 -0.10 -0.05 -0.26 -0.04 2.39 1.94 1ar821 GLN 196 HE21 -0.02 0.24 -0.39 -0.04 6.97 6.76 1ar821 GLN 196 HE22 -0.04 -0.01 -0.10 -0.04 7.69 7.49 1ar821 ILE 197 H 0.03 0.22 0.17 -0.55 8.25 8.11 1ar821 ILE 197 HA -0.04 0.31 1.21 -0.75 4.18 4.91 1ar821 ILE 197 HB 0.07 -0.02 0.11 -0.04 1.89 2.01 1ar821 ILE 197 HG12 0.13 0.02 -0.08 -0.04 1.49 1.53 1ar821 ILE 197 HG13 0.22 -0.05 -0.28 -0.04 1.21 1.06 1ar821 ILE 197 HG23 0.07 -0.01 -0.33 -0.04 0.93 0.62 1ar821 ILE 197 HD13 0.21 0.00 -0.08 -0.04 0.88 0.98 1ar821 ILE 198 H -0.04 0.58 0.15 -0.55 8.25 8.39 1ar821 ILE 198 HA 0.00 0.19 0.86 -0.75 4.18 4.47 1ar821 ILE 198 HB -0.03 -0.10 0.10 -0.04 1.89 1.82 1ar821 ILE 198 HG12 -0.06 0.13 -0.50 -0.04 1.49 1.02 1ar821 ILE 198 HG13 -0.08 -0.03 -0.27 -0.04 1.21 0.78 1ar821 ILE 198 HG23 0.03 0.01 -0.30 -0.04 0.93 0.63 1ar821 ILE 198 HD13 -0.11 0.00 -0.35 -0.04 0.88 0.38 1ar821 ASN 199 H 0.04 0.28 0.01 -0.55 8.53 8.32 1ar821 ASN 199 HA 0.12 0.20 0.96 -0.75 4.76 5.28 1ar821 ASN 199 HB2 0.06 0.02 -0.02 -0.04 2.88 2.90 1ar821 ASN 199 HB3 0.05 -0.03 0.18 -0.04 2.79 2.95 1ar821 ASN 199 HD21 0.04 0.02 -0.04 -0.04 7.03 7.01 1ar821 ASN 199 HD22 0.04 0.03 -0.02 -0.04 7.74 7.75 1ar821 LEU 200 H 0.15 0.71 0.24 -0.55 8.37 8.93 1ar821 LEU 200 HA 0.08 0.20 0.16 -0.75 4.35 4.03 1ar821 LEU 200 HB2 0.10 -0.10 -0.01 -0.04 1.64 1.60 1ar821 LEU 200 HB3 0.07 -0.03 -0.12 -0.04 1.64 1.52 1ar821 LEU 200 HG 0.28 0.13 -0.15 -0.04 1.64 1.86 1ar821 LEU 200 HD13 -0.04 -0.04 -0.31 -0.04 0.93 0.50 1ar821 LEU 200 HD23 0.17 -0.01 -0.18 -0.04 0.89 0.83 1ar821 ARG 201 H 0.06 0.02 -0.19 -0.55 8.46 7.79 1ar821 ARG 201 HA 0.02 0.13 0.58 -0.75 4.34 4.32 1ar821 ARG 201 HB2 0.00 0.01 0.11 -0.04 1.90 1.98 1ar821 ARG 201 HB3 0.02 0.03 0.10 -0.04 1.80 1.91 1ar821 ARG 201 HG2 0.04 -0.10 -0.03 -0.04 1.67 1.54 1ar821 ARG 201 HG3 0.02 0.04 -0.20 -0.04 1.67 1.49 1ar821 ARG 201 HD2 0.01 0.02 0.00 -0.04 3.22 3.22 1ar821 ARG 201 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.15 1ar821 THR 202 H 0.03 0.52 -0.17 -0.55 8.28 8.11 1ar821 THR 202 HA 0.01 0.17 0.95 -0.75 4.39 4.77 1ar821 THR 202 HB 0.03 -0.00 0.16 -0.04 4.32 4.46 1ar821 THR 202 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.08 1ar821 ASN 203 H 0.02 0.46 0.20 -0.55 8.53 8.67 1ar821 ASN 203 HA 0.01 0.21 0.86 -0.75 4.76 5.08 1ar821 ASN 203 HB2 -0.00 -0.01 0.20 -0.04 2.88 3.02 1ar821 ASN 203 HB3 0.01 0.05 -0.34 -0.04 2.79 2.47 1ar821 ASN 203 HD21 -0.01 0.41 0.30 -0.04 7.03 7.70 1ar821 ASN 203 HD22 -0.02 0.15 0.13 -0.04 7.74 7.96 1ar821 ASN 204 H -0.01 0.53 0.30 -0.55 8.53 8.80 1ar821 ASN 204 HA -0.00 0.37 1.07 -0.75 4.76 5.45 1ar821 ASN 204 HB2 -0.02 -0.06 -0.03 -0.04 2.88 2.73 1ar821 ASN 204 HB3 -0.01 -0.00 -0.05 -0.04 2.79 2.68 1ar821 ASN 204 HD21 -0.01 -0.14 -0.02 -0.04 7.03 6.82 1ar821 ASN 204 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.68 1ar821 CYS 205 H -0.04 0.23 0.12 -0.55 8.50 8.26 1ar821 CYS 205 HA -0.18 0.29 0.77 -0.75 4.58 4.70 1ar821 CYS 205 HB2 -0.42 0.09 0.02 -0.04 2.97 2.62 1ar821 CYS 205 HB3 -0.13 -0.01 -0.15 -0.04 2.97 2.63 1ar821 ALA 206 H -0.28 0.63 0.28 -0.55 8.40 8.49 1ar821 ALA 206 HA -0.08 0.17 0.69 -0.75 4.34 4.36 1ar821 ALA 206 HB3 -0.13 -0.01 -0.06 -0.04 1.41 1.17 1ar821 THR 207 H -0.04 0.27 0.08 -0.55 8.28 8.05 1ar821 THR 207 HA 0.01 0.45 1.18 -0.75 4.39 5.27 1ar821 THR 207 HB 0.03 -0.01 0.14 -0.04 4.32 4.45 1ar821 THR 207 HG23 0.04 -0.01 -0.22 -0.04 1.22 0.99 1ar821 LEU 208 H -0.08 0.68 0.24 -0.55 8.37 8.66 1ar821 LEU 208 HA -0.13 0.25 1.17 -0.75 4.35 4.89 1ar821 LEU 208 HB2 -0.18 -0.05 0.04 -0.04 1.64 1.41 1ar821 LEU 208 HB3 -0.24 0.04 -0.12 -0.04 1.64 1.28 1ar821 LEU 208 HG -0.13 0.06 -0.22 -0.04 1.64 1.30 1ar821 LEU 208 HD13 -0.12 -0.04 -0.34 -0.04 0.93 0.39 1ar821 LEU 208 HD23 -0.14 0.00 -0.26 -0.04 0.89 0.46 1ar821 VAL 209 H -0.20 0.85 0.37 -0.55 8.24 8.71 1ar821 VAL 209 HA -0.33 0.20 1.11 -0.75 4.13 4.36 1ar821 VAL 209 HB -0.43 -0.03 0.27 -0.04 2.12 1.89 1ar821 VAL 209 HG13 -1.25 0.01 -0.06 -0.04 0.97 -0.37 1ar821 VAL 209 HG23 -0.31 -0.01 -0.10 -0.04 0.95 0.49 1ar821 LEU 210 H -0.33 0.77 0.34 -0.55 8.37 8.60 1ar821 LEU 210 HA -0.36 0.18 1.00 -0.75 4.35 4.41 1ar821 LEU 210 HB2 -0.42 -0.11 0.16 -0.04 1.64 1.23 1ar821 LEU 210 HB3 -1.27 0.12 0.00 -0.04 1.64 0.45 1ar821 LEU 210 HG -0.50 0.01 -0.22 -0.04 1.64 0.89 1ar821 LEU 210 HD13 -0.98 -0.01 -0.14 -0.04 0.93 -0.24 1ar821 LEU 210 HD23 -1.05 0.01 -0.16 -0.04 0.89 -0.34 1ar821 PRO 211 HA -0.00 -0.05 0.56 -0.51 4.44 4.43 1ar821 PRO 211 HB2 0.21 0.12 -0.22 -0.04 2.28 2.35 1ar821 PRO 211 HB3 0.10 0.03 -0.20 -0.04 2.02 1.91 1ar821 PRO 211 HG2 0.35 -0.03 -0.02 -0.04 2.03 2.28 1ar821 PRO 211 HG3 0.14 0.31 0.09 -0.04 2.03 2.53 1ar821 PRO 211 HD2 0.16 -0.01 0.28 -0.04 3.68 4.06 1ar821 PRO 211 HD3 -0.06 0.27 0.25 -0.04 3.65 4.07 1ar821 TYR 212 H 0.18 0.04 0.10 -0.55 8.29 8.06 1ar821 TYR 212 HA 0.21 0.14 0.69 -0.75 4.56 4.85 1ar821 TYR 212 HB2 -0.04 -0.04 -0.07 -0.04 3.06 2.87 1ar821 TYR 212 HB3 0.00 -0.01 0.10 -0.04 2.98 3.03 1ar821 TYR 212 HD2 0.02 0.11 0.02 -0.04 7.15 7.25 1ar821 TYR 212 HE2 -0.01 0.07 -0.10 -0.04 6.85 6.77 1ar821 VAL 213 H -0.36 0.21 0.18 -0.55 8.24 7.72 1ar821 VAL 213 HA -0.20 0.18 0.92 -0.75 4.13 4.27 1ar821 VAL 213 HB -0.74 -0.02 0.09 -0.04 2.12 1.41 1ar821 VAL 213 HG13 -0.29 -0.01 -0.07 -0.04 0.97 0.56 1ar821 VAL 213 HG23 0.19 0.04 -0.27 -0.04 0.95 0.87 1ar821 ASN 214 H -0.22 0.37 0.19 -0.55 8.53 8.33 1ar821 ASN 214 HA -0.19 0.06 0.36 -0.75 4.76 4.24 1ar821 ASN 214 HB2 -0.57 0.21 -0.22 -0.04 2.88 2.25 1ar821 ASN 214 HB3 -0.11 0.24 -0.10 -0.04 2.79 2.78 1ar821 ASN 214 HD21 0.23 -0.03 -0.09 -0.04 7.03 7.09 1ar821 ASN 214 HD22 0.21 0.03 -0.16 -0.04 7.74 7.78 1ar821 SER 215 H -0.03 0.16 0.11 -0.55 8.46 8.15 1ar821 SER 215 HA -0.03 0.20 0.81 -0.75 4.49 4.72 1ar821 SER 215 HB2 -0.02 0.01 0.17 -0.04 3.95 4.07 1ar821 SER 215 HB3 -0.04 0.01 0.08 -0.04 3.93 3.94 1ar821 LEU 216 H 0.03 0.12 -0.32 -0.55 8.37 7.65 1ar821 LEU 216 HA 0.04 0.19 0.75 -0.75 4.35 4.57 1ar821 LEU 216 HB2 0.09 -0.05 -0.11 -0.04 1.64 1.53 1ar821 LEU 216 HB3 0.06 0.03 0.03 -0.04 1.64 1.72 1ar821 LEU 216 HG 0.02 -0.06 -0.25 -0.04 1.64 1.31 1ar821 LEU 216 HD13 0.04 0.01 -0.00 -0.04 0.93 0.94 1ar821 LEU 216 HD23 0.02 0.04 0.06 -0.04 0.89 0.97 1ar821 SER 217 H 0.05 0.17 0.10 -0.55 8.46 8.23 1ar821 SER 217 HA 0.11 0.13 0.46 -0.75 4.49 4.44 1ar821 SER 217 HB2 0.02 -0.05 0.09 -0.04 3.95 3.96 1ar821 SER 217 HB3 0.01 -0.06 -0.08 -0.04 3.93 3.75 1ar821 ILE 218 H 0.04 0.17 -0.04 -0.55 8.25 7.87 1ar821 ILE 218 HA -0.09 0.16 0.38 -0.75 4.18 3.88 1ar821 ILE 218 HB -0.11 0.08 -0.24 -0.04 1.89 1.57 1ar821 ILE 218 HG12 -0.13 -0.03 -0.07 -0.04 1.49 1.22 1ar821 ILE 218 HG13 -0.25 0.10 -0.19 -0.04 1.21 0.82 1ar821 ILE 218 HG23 -0.06 -0.02 -0.13 -0.04 0.93 0.68 1ar821 ILE 218 HD13 -0.14 -0.00 -0.19 -0.04 0.88 0.51 1ar821 ASP 219 H -0.01 0.41 0.20 -0.55 8.40 8.46 1ar821 ASP 219 HA -0.02 0.11 0.72 -0.75 4.63 4.69 1ar821 ASP 219 HB2 0.16 -0.03 -0.46 -0.04 2.71 2.33 1ar821 ASP 219 HB3 0.19 0.10 -0.07 -0.04 2.70 2.88 1ar821 SER 220 H 0.04 0.13 0.17 -0.55 8.46 8.25 1ar821 SER 220 HA 0.00 0.35 1.06 -0.75 4.49 5.15 1ar821 SER 220 HB2 0.11 0.08 0.21 -0.04 3.95 4.31 1ar821 SER 220 HB3 0.12 -0.02 0.24 -0.04 3.93 4.23 1ar821 MET 221 H 0.07 0.31 0.24 -0.55 8.47 8.54 1ar821 MET 221 HA 0.11 0.23 0.53 -0.75 4.52 4.63 1ar821 MET 221 HB2 0.07 0.09 0.10 -0.04 2.15 2.37 1ar821 MET 221 HB3 0.08 -0.03 -0.01 -0.04 2.03 2.03 1ar821 MET 221 HG2 0.14 0.01 0.01 -0.04 2.63 2.74 1ar821 MET 221 HG3 0.06 0.10 0.05 -0.04 2.56 2.74 1ar821 MET 221 HE3 0.20 -0.01 -0.22 -0.04 2.10 2.02 1ar821 VAL 222 H 0.10 0.12 -0.10 -0.55 8.24 7.82 1ar821 VAL 222 HA 0.15 0.11 0.45 -0.75 4.13 4.08 1ar821 VAL 222 HB 0.15 -0.04 0.08 -0.04 2.12 2.27 1ar821 VAL 222 HG13 0.24 -0.00 -0.10 -0.04 0.97 1.08 1ar821 VAL 222 HG23 0.04 0.02 -0.03 -0.04 0.95 0.94 1ar821 LYS 223 H 0.17 0.02 -0.26 -0.55 8.42 7.79 1ar821 LYS 223 HA 0.29 0.15 0.67 -0.75 4.32 4.67 1ar821 LYS 223 HB2 0.16 0.00 0.07 -0.04 1.87 2.06 1ar821 LYS 223 HB3 0.14 -0.00 0.02 -0.04 1.79 1.91 1ar821 LYS 223 HG2 0.11 0.02 -0.00 -0.04 1.46 1.55 1ar821 LYS 223 HG3 0.14 -0.04 0.00 -0.04 1.46 1.51 1ar821 LYS 223 HD2 0.12 -0.03 0.04 -0.04 1.69 1.78 1ar821 LYS 223 HD3 0.09 0.01 0.02 -0.04 1.68 1.75 1ar821 LYS 223 HE2 0.06 0.01 0.00 -0.04 2.99 3.02 1ar821 LYS 223 HE3 0.12 0.01 0.02 -0.04 2.99 3.09 1ar821 HIS 224 H 0.21 0.30 -0.27 -0.55 8.41 8.10 1ar821 HIS 224 HA 0.08 0.10 0.94 -0.75 4.63 5.00 1ar821 HIS 224 HB2 0.07 -0.06 -0.25 -0.04 3.26 2.97 1ar821 HIS 224 HB3 0.07 0.15 0.06 -0.04 3.20 3.44 1ar821 HIS 224 HD2 0.02 -0.05 0.02 -0.04 6.97 6.92 1ar821 HIS 224 HE1 -0.07 -0.09 -0.03 -0.04 7.75 7.53 1ar821 ASN 225 H 0.16 0.17 0.09 -0.55 8.53 8.40 1ar821 ASN 225 HA -0.01 0.17 0.86 -0.75 4.76 5.02 1ar821 ASN 225 HB2 0.06 0.00 0.06 -0.04 2.88 2.97 1ar821 ASN 225 HB3 0.05 0.03 -0.06 -0.04 2.79 2.78 1ar821 ASN 225 HD21 0.06 0.00 -0.12 -0.04 7.03 6.93 1ar821 ASN 225 HD22 0.08 0.06 -0.08 -0.04 7.74 7.76 1ar821 ASN 226 H -0.03 0.33 0.42 -0.55 8.53 8.70 1ar821 ASN 226 HA -0.39 0.08 0.63 -0.75 4.76 4.33 1ar821 ASN 226 HB2 0.10 -0.03 0.17 -0.04 2.88 3.08 1ar821 ASN 226 HB3 -0.41 0.17 0.23 -0.04 2.79 2.74 1ar821 ASN 226 HD21 0.23 0.01 0.07 -0.04 7.03 7.31 1ar821 ASN 226 HD22 0.31 -0.02 0.07 -0.04 7.74 8.06 1ar821 TRP 227 H 0.16 0.30 0.21 -0.55 7.97 8.09 1ar821 TRP 227 HA -0.05 0.30 1.16 -0.75 4.62 5.27 1ar821 TRP 227 HB2 -0.08 -0.10 0.01 -0.04 3.23 3.01 1ar821 TRP 227 HB3 -0.05 0.06 -0.15 -0.04 3.23 3.04 1ar821 TRP 227 HD1 0.17 -0.06 -0.08 -0.04 7.22 7.21 1ar821 TRP 227 HE1 0.05 0.46 0.06 -0.04 10.20 10.73 1ar821 TRP 227 HE3 -0.05 -0.02 -0.50 -0.04 7.59 6.99 1ar821 TRP 227 HZ2 0.08 0.10 -0.05 -0.04 7.44 7.54 1ar821 TRP 227 HZ3 -0.00 0.24 -0.18 -0.04 7.13 7.15 1ar821 TRP 227 HH2 0.09 -0.03 -0.01 -0.04 7.19 7.19 1ar821 GLY 228 H 0.21 0.75 0.33 -0.55 8.43 9.18 1ar821 GLY 228 HA2 0.17 0.22 1.09 -0.51 4.01 4.97 1ar821 GLY 228 HA3 0.07 0.04 0.42 -0.51 4.01 4.03 1ar821 ILE 229 H 0.28 0.63 0.25 -0.55 8.25 8.86 1ar821 ILE 229 HA 0.15 0.34 1.05 -0.75 4.18 4.97 1ar821 ILE 229 HB 0.32 -0.08 0.08 -0.04 1.89 2.16 1ar821 ILE 229 HG12 0.03 -0.06 -0.33 -0.04 1.49 1.09 1ar821 ILE 229 HG13 -0.09 -0.03 -0.18 -0.04 1.21 0.87 1ar821 ILE 229 HG23 0.10 0.00 -0.25 -0.04 0.93 0.74 1ar821 ILE 229 HD13 -0.11 0.03 -0.14 -0.04 0.88 0.62 1ar821 ALA 230 H 0.25 0.73 0.24 -0.55 8.40 9.07 1ar821 ALA 230 HA 0.48 0.27 1.18 -0.75 4.34 5.52 1ar821 ALA 230 HB3 0.27 -0.01 -0.00 -0.04 1.41 1.63 1ar821 ILE 231 H 0.50 0.78 0.32 -0.55 8.25 9.30 1ar821 ILE 231 HA 0.19 0.42 1.17 -0.75 4.18 5.19 1ar821 ILE 231 HB 0.55 -0.05 0.13 -0.04 1.89 2.48 1ar821 ILE 231 HG12 0.09 0.03 -0.15 -0.04 1.49 1.42 1ar821 ILE 231 HG13 0.36 -0.03 -0.39 -0.04 1.21 1.12 1ar821 ILE 231 HG23 0.08 -0.01 -0.23 -0.04 0.93 0.72 1ar821 ILE 231 HD13 0.03 -0.01 -0.18 -0.04 0.88 0.68 1ar821 LEU 232 H 0.13 0.58 0.25 -0.55 8.37 8.78 1ar821 LEU 232 HA -0.00 0.21 1.03 -0.75 4.35 4.83 1ar821 LEU 232 HB2 0.04 -0.04 0.03 -0.04 1.64 1.62 1ar821 LEU 232 HB3 -0.08 0.08 -0.08 -0.04 1.64 1.52 1ar821 LEU 232 HG -0.41 0.06 -0.08 -0.04 1.64 1.17 1ar821 LEU 232 HD13 -0.45 -0.03 -0.24 -0.04 0.93 0.17 1ar821 LEU 232 HD23 -0.54 0.02 0.00 -0.04 0.89 0.33 1ar821 PRO 233 HA -0.04 0.08 0.60 -0.51 4.44 4.57 1ar821 PRO 233 HB2 0.19 0.03 -0.04 -0.04 2.28 2.43 1ar821 PRO 233 HB3 0.24 -0.02 -0.04 -0.04 2.02 2.16 1ar821 PRO 233 HG2 0.03 0.20 -0.04 -0.04 2.03 2.17 1ar821 PRO 233 HG3 -0.04 -0.04 -0.15 -0.04 2.03 1.77 1ar821 PRO 233 HD2 -0.09 0.33 -0.02 -0.04 3.68 3.85 1ar821 PRO 233 HD3 -0.13 0.06 -0.09 -0.04 3.65 3.45 1ar821 LEU 234 H 0.08 0.28 0.41 -0.55 8.37 8.59 1ar821 LEU 234 HA 0.11 0.03 0.50 -0.75 4.35 4.24 1ar821 LEU 234 HB2 0.13 -0.01 -0.00 -0.04 1.64 1.72 1ar821 LEU 234 HB3 0.16 -0.03 -0.01 -0.04 1.64 1.71 1ar821 LEU 234 HG 0.11 -0.04 0.03 -0.04 1.64 1.71 1ar821 LEU 234 HD13 0.30 -0.01 -0.12 -0.04 0.93 1.06 1ar821 LEU 234 HD23 0.22 0.00 -0.10 -0.04 0.89 0.97 1ar821 ALA 235 H 0.19 0.42 0.11 -0.55 8.40 8.57 1ar821 ALA 235 HA 0.13 0.27 0.81 -0.75 4.34 4.79 1ar821 ALA 235 HB3 0.13 -0.03 -0.01 -0.04 1.41 1.46 1ar821 PRO 236 HA 0.38 0.02 0.27 -0.51 4.44 4.61 1ar821 PRO 236 HB2 0.10 0.12 -0.08 -0.04 2.28 2.38 1ar821 PRO 236 HB3 0.16 0.10 0.10 -0.04 2.02 2.34 1ar821 PRO 236 HG2 0.08 0.01 0.05 -0.04 2.03 2.12 1ar821 PRO 236 HG3 0.10 0.07 0.05 -0.04 2.03 2.21 1ar821 PRO 236 HD2 0.10 0.06 0.15 -0.04 3.68 3.95 1ar821 PRO 236 HD3 0.12 0.25 0.09 -0.04 3.65 4.07 1ar821 LEU 237 H 0.15 0.10 0.07 -0.55 8.37 8.15 1ar821 LEU 237 HA -0.33 0.20 0.51 -0.75 4.35 3.97 1ar821 LEU 237 HB2 -1.69 -0.02 -0.04 -0.04 1.64 -0.16 1ar821 LEU 237 HB3 -0.41 -0.06 -0.15 -0.04 1.64 0.98 1ar821 LEU 237 HG -0.26 -0.03 -0.28 -0.04 1.64 1.03 1ar821 LEU 237 HD13 -0.73 0.03 -0.07 -0.04 0.93 0.13 1ar821 LEU 237 HD23 -0.51 -0.03 -0.32 -0.04 0.89 -0.01 1ar821 ASN 238 H -0.08 0.47 0.34 -0.55 8.53 8.71 1ar821 ASN 238 HA -0.01 0.11 0.54 -0.75 4.76 4.64 1ar821 ASN 238 HB2 0.02 0.10 -0.18 -0.04 2.88 2.78 1ar821 ASN 238 HB3 0.01 -0.06 -0.11 -0.04 2.79 2.59 1ar821 ASN 238 HD21 0.02 -0.07 -0.04 -0.04 7.03 6.89 1ar821 ASN 238 HD22 0.03 0.07 -0.28 -0.04 7.74 7.52 1ar821 PHE 239 H 0.01 0.33 0.07 -0.55 8.34 8.20 1ar821 PHE 239 HA -0.21 0.26 0.99 -0.75 4.62 4.90 1ar821 PHE 239 HB2 -0.52 0.04 -0.16 -0.04 3.15 2.47 1ar821 PHE 239 HB3 -0.21 -0.03 -0.00 -0.04 3.06 2.78 1ar821 PHE 239 HD2 -0.35 0.10 -0.10 -0.04 7.28 6.89 1ar821 PHE 239 HE2 -0.08 -0.02 -0.07 -0.04 7.38 7.17 1ar821 PHE 239 HZ -0.09 0.01 -0.04 -0.04 7.32 7.15 1ar821 ALA 240 H -0.33 0.42 0.16 -0.55 8.40 8.10 1ar821 ALA 240 HA -0.33 0.08 0.41 -0.75 4.34 3.75 1ar821 ALA 240 HB3 -1.09 -0.03 0.09 -0.04 1.41 0.34 1ar821 SER 241 H -0.44 -0.12 0.40 -0.55 8.46 7.75 1ar821 SER 241 HA -0.13 0.18 0.55 -0.75 4.49 4.34 1ar821 SER 241 HB2 -0.15 -0.07 -0.17 -0.04 3.95 3.52 1ar821 SER 241 HB3 -0.10 -0.05 0.01 -0.04 3.93 3.74 1ar821 GLU 242 H -0.24 0.09 0.27 -0.55 8.60 8.18 1ar821 GLU 242 HA -0.04 -0.01 0.32 -0.75 4.29 3.80 1ar821 GLU 242 HB2 0.07 0.03 -0.00 -0.04 2.09 2.14 1ar821 GLU 242 HB3 0.04 -0.01 0.03 -0.04 1.99 2.01 1ar821 GLU 242 HG2 -0.21 0.06 0.09 -0.04 2.34 2.24 1ar821 GLU 242 HG3 0.25 0.03 -0.00 -0.04 2.34 2.58 1ar821 SER 243 H -0.01 0.08 0.24 -0.55 8.46 8.22 1ar821 SER 243 HA -0.01 0.19 0.75 -0.75 4.49 4.66 1ar821 SER 243 HB2 0.00 0.01 0.05 -0.04 3.95 3.98 1ar821 SER 243 HB3 -0.01 0.04 0.16 -0.04 3.93 4.09 1ar821 SER 244 H 0.02 -0.02 -0.09 -0.55 8.46 7.82 1ar821 SER 244 HA 0.02 0.31 1.04 -0.75 4.49 5.11 1ar821 SER 244 HB2 0.02 -0.06 0.14 -0.04 3.95 4.01 1ar821 SER 244 HB3 0.03 0.03 0.15 -0.04 3.93 4.10 1ar821 PRO 245 HA 0.07 0.03 0.42 -0.51 4.44 4.46 1ar821 PRO 245 HB2 -0.01 0.03 -0.20 -0.04 2.28 2.06 1ar821 PRO 245 HB3 0.15 -0.02 -0.00 -0.04 2.02 2.10 1ar821 PRO 245 HG2 -0.01 0.06 -0.15 -0.04 2.03 1.89 1ar821 PRO 245 HG3 0.06 0.04 -0.00 -0.04 2.03 2.09 1ar821 PRO 245 HD2 0.01 0.20 -0.13 -0.04 3.68 3.72 1ar821 PRO 245 HD3 0.02 0.20 -0.66 -0.04 3.65 3.17 1ar821 GLU 246 H 0.02 0.20 0.19 -0.55 8.60 8.46 1ar821 GLU 246 HA -0.00 0.33 0.71 -0.75 4.29 4.57 1ar821 GLU 246 HB2 0.05 0.07 -0.12 -0.04 2.09 2.04 1ar821 GLU 246 HB3 0.03 -0.07 0.02 -0.04 1.99 1.92 1ar821 GLU 246 HG2 0.09 0.07 -0.15 -0.04 2.34 2.31 1ar821 GLU 246 HG3 0.06 -0.05 -0.13 -0.04 2.34 2.18 1ar821 ILE 247 H 0.03 0.58 0.27 -0.55 8.25 8.59 1ar821 ILE 247 HA -0.02 0.18 0.68 -0.75 4.18 4.28 1ar821 ILE 247 HB -0.01 0.19 0.12 -0.04 1.89 2.15 1ar821 ILE 247 HG12 -0.26 -0.09 -0.13 -0.04 1.49 0.97 1ar821 ILE 247 HG13 0.17 -0.05 -0.02 -0.04 1.21 1.27 1ar821 ILE 247 HG23 -0.20 -0.04 -0.04 -0.04 0.93 0.62 1ar821 ILE 247 HD13 -0.04 0.00 -0.17 -0.04 0.88 0.63 1ar821 PRO 248 HA 0.04 0.16 0.77 -0.51 4.44 4.89 1ar821 PRO 248 HB2 -0.02 -0.00 -0.07 -0.04 2.28 2.14 1ar821 PRO 248 HB3 -0.00 0.04 0.05 -0.04 2.02 2.07 1ar821 PRO 248 HG2 -0.02 0.01 0.09 -0.04 2.03 2.06 1ar821 PRO 248 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 1ar821 PRO 248 HD2 -0.03 0.16 0.28 -0.04 3.68 4.05 1ar821 PRO 248 HD3 -0.01 0.14 0.13 -0.04 3.65 3.87 1ar821 ILE 249 H -0.08 0.76 0.36 -0.55 8.25 8.75 1ar821 ILE 249 HA -0.10 0.36 1.00 -0.75 4.18 4.70 1ar821 ILE 249 HB -0.41 -0.08 0.05 -0.04 1.89 1.42 1ar821 ILE 249 HG12 -0.06 0.08 -0.14 -0.04 1.49 1.33 1ar821 ILE 249 HG13 -0.07 -0.05 -0.29 -0.04 1.21 0.76 1ar821 ILE 249 HG23 -0.26 -0.00 -0.20 -0.04 0.93 0.43 1ar821 ILE 249 HD13 -0.81 -0.02 -0.16 -0.04 0.88 -0.15 1ar821 THR 250 H -0.13 0.69 0.30 -0.55 8.28 8.59 1ar821 THR 250 HA -0.14 0.19 1.14 -0.75 4.39 4.82 1ar821 THR 250 HB -0.10 -0.04 0.12 -0.04 4.32 4.26 1ar821 THR 250 HG23 -0.09 0.02 -0.13 -0.04 1.22 0.99 1ar821 LEU 251 H -0.24 0.27 0.06 -0.55 8.37 7.92 1ar821 LEU 251 HA -0.28 0.18 0.94 -0.75 4.35 4.43 1ar821 LEU 251 HB2 -0.61 0.05 0.04 -0.04 1.64 1.07 1ar821 LEU 251 HB3 -0.50 -0.04 0.01 -0.04 1.64 1.07 1ar821 LEU 251 HG -0.45 0.00 -0.16 -0.04 1.64 1.00 1ar821 LEU 251 HD13 -0.64 0.00 -0.19 -0.04 0.93 0.07 1ar821 LEU 251 HD23 -1.40 0.01 -0.14 -0.04 0.89 -0.69 1ar821 THR 252 H -0.14 0.67 0.25 -0.55 8.28 8.51 1ar821 THR 252 HA -0.04 0.26 1.07 -0.75 4.39 4.92 1ar821 THR 252 HB -0.09 0.00 0.09 -0.04 4.32 4.29 1ar821 THR 252 HG23 -0.02 -0.02 -0.38 -0.04 1.22 0.77 1ar821 ILE 253 H 0.07 0.72 0.29 -0.55 8.25 8.78 1ar821 ILE 253 HA 0.09 0.31 1.14 -0.75 4.18 4.96 1ar821 ILE 253 HB -0.05 -0.00 0.02 -0.04 1.89 1.81 1ar821 ILE 253 HG12 -0.15 0.02 -0.35 -0.04 1.49 0.98 1ar821 ILE 253 HG13 -0.18 -0.01 -0.38 -0.04 1.21 0.59 1ar821 ILE 253 HG23 -0.08 -0.00 -0.20 -0.04 0.93 0.62 1ar821 ILE 253 HD13 -0.28 -0.01 -0.20 -0.04 0.88 0.36 1ar821 ALA 254 H 0.03 0.59 0.26 -0.55 8.40 8.73 1ar821 ALA 254 HA -0.12 0.45 1.15 -0.75 4.34 5.06 1ar821 ALA 254 HB3 -0.78 -0.05 -0.18 -0.04 1.41 0.36 1ar821 PRO 255 HA -0.33 0.29 0.77 -0.51 4.44 4.66 1ar821 PRO 255 HB2 -0.04 -0.08 -0.07 -0.04 2.28 2.05 1ar821 PRO 255 HB3 -0.37 0.01 0.10 -0.04 2.02 1.72 1ar821 PRO 255 HG2 0.02 0.39 0.24 -0.04 2.03 2.64 1ar821 PRO 255 HG3 -0.88 -0.03 0.10 -0.04 2.03 1.18 1ar821 PRO 255 HD2 -0.00 0.30 0.46 -0.04 3.68 4.40 1ar821 PRO 255 HD3 0.00 0.10 0.08 -0.04 3.65 3.80 1ar821 MET 256 H -0.37 0.62 0.17 -0.55 8.47 8.34 1ar821 MET 256 HA -0.16 0.13 0.81 -0.75 4.52 4.54 1ar821 MET 256 HB2 -0.29 -0.02 -0.40 -0.04 2.15 1.40 1ar821 MET 256 HB3 -0.22 -0.00 -0.22 -0.04 2.03 1.55 1ar821 MET 256 HG2 -0.12 -0.02 -0.10 -0.04 2.63 2.35 1ar821 MET 256 HG3 -0.22 0.11 -0.44 -0.04 2.56 1.97 1ar821 MET 256 HE3 0.05 0.00 -0.09 -0.04 2.10 2.02 1ar821 CYS 257 H -0.17 0.15 0.03 -0.55 8.50 7.97 1ar821 CYS 257 HA -0.62 -0.00 0.25 -0.75 4.58 3.46 1ar821 CYS 257 HB2 -0.42 0.08 -0.24 -0.04 2.97 2.35 1ar821 CYS 257 HB3 -1.22 -0.02 -0.18 -0.04 2.97 1.51 1ar821 CYS 258 H -0.13 -0.03 -0.26 -0.55 8.50 7.53 1ar821 CYS 258 HA -0.31 0.39 1.05 -0.75 4.58 4.95 1ar821 CYS 258 HB2 -0.20 0.12 0.08 -0.04 2.97 2.93 1ar821 CYS 258 HB3 -0.06 -0.06 0.00 -0.04 2.97 2.81 1ar821 GLU 259 H -0.48 0.50 0.44 -0.55 8.60 8.51 1ar821 GLU 259 HA -0.15 0.27 0.94 -0.75 4.29 4.60 1ar821 GLU 259 HB2 -0.00 0.04 0.06 -0.04 2.09 2.15 1ar821 GLU 259 HB3 0.14 -0.04 -0.23 -0.04 1.99 1.82 1ar821 GLU 259 HG2 -0.19 -0.02 0.07 -0.04 2.34 2.16 1ar821 GLU 259 HG3 -0.12 0.01 -0.24 -0.04 2.34 1.95 1ar821 PHE 260 H -0.02 0.61 0.38 -0.55 8.34 8.75 1ar821 PHE 260 HA -0.18 0.21 1.23 -0.75 4.62 5.11 1ar821 PHE 260 HB2 -0.88 -0.11 0.08 -0.04 3.15 2.19 1ar821 PHE 260 HB3 -0.67 0.19 0.07 -0.04 3.06 2.60 1ar821 PHE 260 HD2 -0.14 0.13 -0.07 -0.04 7.28 7.15 1ar821 PHE 260 HE2 -0.13 -0.03 -0.15 -0.04 7.38 7.02 1ar821 PHE 260 HZ -0.27 -0.01 -0.12 -0.04 7.32 6.88 1ar821 ASN 261 H 0.02 0.62 0.21 -0.55 8.53 8.83 1ar821 ASN 261 HA 0.09 0.17 0.91 -0.75 4.76 5.18 1ar821 ASN 261 HB2 -0.02 -0.03 -0.03 -0.04 2.88 2.76 1ar821 ASN 261 HB3 0.05 -0.05 -0.01 -0.04 2.79 2.74 1ar821 ASN 261 HD21 0.01 0.30 -0.11 -0.04 7.03 7.19 1ar821 ASN 261 HD22 0.05 -0.21 -0.10 -0.04 7.74 7.43 1ar821 GLY 262 H 0.16 0.14 0.12 -0.55 8.43 8.31 1ar821 GLY 262 HA2 0.17 0.04 0.38 -0.51 4.01 4.10 1ar821 GLY 262 HA3 0.29 0.01 0.45 -0.51 4.01 4.25 1ar821 LEU 263 H 0.16 0.02 0.10 -0.55 8.37 8.10 1ar821 LEU 263 HA -0.10 0.30 0.64 -0.75 4.35 4.43 1ar821 LEU 263 HB2 0.03 -0.03 0.05 -0.04 1.64 1.64 1ar821 LEU 263 HB3 0.03 -0.08 0.13 -0.04 1.64 1.68 1ar821 LEU 263 HG -0.06 0.04 -0.16 -0.04 1.64 1.43 1ar821 LEU 263 HD13 -0.38 0.05 -0.00 -0.04 0.93 0.55 1ar821 LEU 263 HD23 -0.04 -0.03 -0.03 -0.04 0.89 0.75 1ar821 ARG 264 H 0.01 0.68 0.33 -0.55 8.46 8.93 1ar821 ARG 264 HA 0.03 0.01 0.41 -0.75 4.34 4.04 1ar821 ARG 264 HB2 0.02 -0.17 0.26 -0.04 1.90 1.97 1ar821 ARG 264 HB3 0.02 -0.04 0.17 -0.04 1.80 1.91 1ar821 ARG 264 HG2 0.04 -0.08 -0.19 -0.04 1.67 1.40 1ar821 ARG 264 HG3 0.07 0.09 -0.23 -0.04 1.67 1.56 1ar821 ARG 264 HD2 0.01 -0.09 -0.02 -0.04 3.22 3.08 1ar821 ARG 264 HD3 0.03 -0.09 -0.06 -0.04 3.22 3.06 1ar821 ASN 265 H 0.03 0.05 0.13 -0.55 8.53 8.19 1ar821 ASN 265 HA 0.12 0.07 0.74 -0.75 4.76 4.93 1ar821 ASN 265 HB2 -0.01 0.02 0.11 -0.04 2.88 2.95 1ar821 ASN 265 HB3 0.02 -0.04 0.12 -0.04 2.79 2.86 1ar821 ASN 265 HD21 -0.02 -0.03 -0.04 -0.04 7.03 6.90 1ar821 ASN 265 HD22 -0.03 0.04 -0.04 -0.04 7.74 7.67 1ar821 ILE 266 H -0.21 0.02 0.11 -0.55 8.25 7.63 1ar821 ILE 266 HA -0.48 0.24 0.44 -0.75 4.18 3.62 1ar821 ILE 266 HB -1.28 -0.05 0.05 -0.04 1.89 0.58 1ar821 ILE 266 HG12 -0.32 0.07 -0.22 -0.04 1.49 0.98 1ar821 ILE 266 HG13 -0.37 0.07 -0.11 -0.04 1.21 0.75 1ar821 ILE 266 HG23 -0.21 -0.03 -0.07 -0.04 0.93 0.58 1ar821 ILE 266 HD13 -0.41 -0.02 -0.05 -0.04 0.88 0.36 1ar821 THR 267 H -0.09 0.73 0.26 -0.55 8.28 8.63 1ar821 THR 267 HA -0.05 0.01 0.70 -0.75 4.39 4.30 1ar821 THR 267 HB 0.28 0.00 0.24 -0.04 4.32 4.80 1ar821 THR 267 HG23 0.09 -0.04 -0.16 -0.04 1.22 1.07 1ar821 LEU 268 H -0.09 0.16 0.02 -0.55 8.37 7.92 1ar821 LEU 268 HA -0.25 0.22 0.87 -0.75 4.35 4.45 1ar821 LEU 268 HB2 -0.09 -0.05 0.17 -0.04 1.64 1.63 1ar821 LEU 268 HB3 -0.11 0.00 0.05 -0.04 1.64 1.54 1ar821 LEU 268 HG -0.13 0.13 -0.31 -0.04 1.64 1.28 1ar821 LEU 268 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.77 1ar821 LEU 268 HD23 -0.16 0.03 -0.13 -0.04 0.89 0.58 1ar821 PRO 269 HA -0.06 0.03 0.29 -0.51 4.44 4.20 1ar821 PRO 269 HB2 0.10 0.02 -0.27 -0.04 2.28 2.09 1ar821 PRO 269 HB3 0.07 0.04 -0.03 -0.04 2.02 2.06 1ar821 PRO 269 HG2 -0.05 0.01 -0.01 -0.04 2.03 1.95 1ar821 PRO 269 HG3 0.17 0.07 -0.04 -0.04 2.03 2.18 1ar821 PRO 269 HD2 -0.36 0.07 0.14 -0.04 3.68 3.50 1ar821 PRO 269 HD3 -0.39 0.37 -0.32 -0.04 3.65 3.27 1ar821 ARG 270 H -0.06 0.12 0.12 -0.55 8.46 8.09 1ar821 ARG 270 HA -0.01 0.12 0.86 -0.75 4.34 4.56 1ar821 ARG 270 HB2 -0.03 0.02 0.14 -0.04 1.90 1.99 1ar821 ARG 270 HB3 -0.03 -0.04 0.22 -0.04 1.80 1.91 1ar821 ARG 270 HG2 0.01 -0.09 -0.26 -0.04 1.67 1.29 1ar821 ARG 270 HG3 -0.01 0.01 0.02 -0.04 1.67 1.65 1ar821 ARG 270 HD2 0.01 -0.09 -0.01 -0.04 3.22 3.09 1ar821 ARG 270 HD3 0.00 0.10 -0.04 -0.04 3.22 3.25 1ar821 LEU 271 H 0.02 0.26 0.04 -0.55 8.37 8.15 1ar821 LEU 271 HA 0.14 0.22 0.91 -0.75 4.35 4.87 1ar821 LEU 271 HB2 0.04 -0.01 0.06 -0.04 1.64 1.70 1ar821 LEU 271 HB3 0.07 0.04 0.09 -0.04 1.64 1.80 1ar821 LEU 271 HG 0.15 -0.06 -0.33 -0.04 1.64 1.35 1ar821 LEU 271 HD13 0.10 0.00 -0.04 -0.04 0.93 0.95 1ar821 LEU 271 HD23 0.21 0.03 -0.03 -0.04 0.89 1.06 1ar821 GLN 272 H 0.02 0.11 -0.20 -0.55 8.47 7.86 1ar821 GLN 272 HA 0.02 0.36 0.85 -0.75 4.36 4.83 1ar821 GLN 272 HB2 0.01 -0.04 0.03 -0.04 2.15 2.11 1ar821 GLN 272 HB3 0.00 0.01 0.04 -0.04 2.02 2.04 1ar821 GLN 272 HG2 0.00 -0.02 -0.02 -0.04 2.40 2.33 1ar821 GLN 272 HG3 0.01 0.08 -0.01 -0.04 2.39 2.43 1ar821 GLN 272 HE21 0.00 0.01 -0.06 -0.04 6.97 6.88 1ar821 GLN 272 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.61