============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 19 1.000 42.055 47.094 101.730 -99.200 -91.000 TRP 30 1.040 30.921 46.391 98.390 -99.200 -91.000 TRP6 30 1.020 32.516 45.050 99.515 -99.200 -91.000 TRP 40 1.040 44.045 67.753 92.726 -99.200 -91.000 TRP6 40 1.020 44.339 66.370 94.609 -99.200 -91.000 PHE 50 1.000 29.477 75.655 68.407 -99.200 -91.000 TYR 68 0.840 54.187 67.864 97.154 -99.200 -91.000 TRP 74 1.040 52.675 78.521 93.673 -99.200 -91.000 TRP6 74 1.020 51.088 79.772 92.435 -99.200 -91.000 PHE 76 1.000 43.098 80.384 99.364 -99.200 -91.000 PHE 78 1.000 47.363 70.405 96.010 -99.200 -91.000 TYR 81 0.840 41.535 72.454 90.368 -99.200 -91.000 PHE 107 1.000 34.240 50.479 99.867 -99.200 -91.000 PHE 108 1.000 32.596 59.510 98.977 -99.200 -91.000 TYR 113 0.840 33.925 65.319 106.783 -99.200 -91.000 TYR 117 0.840 38.592 69.718 110.366 -99.200 -91.000 PHE 119 1.000 46.824 65.322 102.879 -99.200 -91.000 TYR 124 0.840 46.902 78.513 110.659 -99.200 -91.000 TRP 134 1.040 43.501 77.886 109.392 -99.200 -91.000 TRP6 134 1.020 42.990 75.836 108.327 -99.200 -91.000 TYR 137 0.840 40.749 74.789 103.001 -99.200 -91.000 TRP 140 1.040 35.233 77.327 98.797 -99.200 -91.000 TRP6 140 1.020 36.640 75.436 98.506 -99.200 -91.000 HIS 141 0.900 36.034 71.794 104.513 -99.200 -91.000 TRP 143 1.040 27.992 79.131 101.598 -99.200 -91.000 TRP6 143 1.020 28.003 78.558 99.312 -99.200 -91.000 PHE 148 1.000 27.474 70.569 97.973 -99.200 -91.000 TYR 159 0.840 44.789 55.762 110.319 -99.200 -91.000 HIS 169 0.900 60.628 50.670 99.901 -99.200 -91.000 TYR 172 0.840 62.972 53.862 94.970 -99.200 -91.000 TYR 186 0.840 54.215 67.236 103.383 -99.200 -91.000 HIS 191 0.900 51.973 57.863 111.590 -99.200 -91.000 TYR 192 0.840 54.276 62.536 114.585 -99.200 -91.000 HIS 194 0.900 46.346 60.718 107.635 -99.200 -91.000 TRP 197 1.040 39.558 62.819 111.644 -99.200 -91.000 TRP6 197 1.020 39.540 62.373 109.296 -99.200 -91.000 HIS 200 0.900 46.616 58.314 119.450 -99.200 -91.000 PHE 207 1.000 32.387 69.853 108.775 -99.200 -91.000 TYR 209 0.840 29.132 63.211 109.895 -99.200 -91.000 PHE 224 1.000 47.231 44.133 98.407 -99.200 -91.000 TYR 228 0.840 43.025 41.235 99.427 -99.200 -91.000 PHE 238 1.000 33.917 50.041 109.407 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2noaA1 THR 19 HA -0.02 -0.08 0.17 -0.75 4.39 3.71 2noaA1 ARG 20 H -0.02 0.07 0.10 -0.55 8.46 8.06 2noaA1 ARG 20 HA -0.03 0.15 0.71 -0.75 4.34 4.42 2noaA1 ARG 20 HB2 -0.02 0.03 0.14 -0.04 1.90 2.01 2noaA1 ARG 20 HB3 -0.02 -0.04 0.12 -0.04 1.80 1.82 2noaA1 ARG 20 HG2 -0.01 -0.06 0.11 -0.04 1.67 1.66 2noaA1 ARG 20 HG3 -0.01 0.06 -0.08 -0.04 1.67 1.60 2noaA1 ARG 20 HD2 -0.01 -0.05 0.05 -0.04 3.22 3.18 2noaA1 ARG 20 HD3 -0.00 -0.05 0.06 -0.04 3.22 3.19 2noaA1 ILE 21 H -0.03 -0.01 -0.25 -0.55 8.25 7.41 2noaA1 ILE 21 HA -0.05 0.09 0.43 -0.75 4.18 3.91 2noaA1 ILE 21 HB -0.04 0.02 0.01 -0.04 1.89 1.84 2noaA1 ILE 21 HG12 -0.01 -0.01 -0.09 -0.04 1.49 1.34 2noaA1 ILE 21 HG13 -0.02 -0.12 -0.01 -0.04 1.21 1.01 2noaA1 ILE 21 HG23 -0.09 -0.01 -0.33 -0.04 0.93 0.46 2noaA1 ILE 21 HD13 -0.00 0.01 0.02 -0.04 0.88 0.87 2noaA1 LYS 22 H -0.10 0.58 0.26 -0.55 8.42 8.60 2noaA1 LYS 22 HA -0.13 0.10 0.67 -0.75 4.32 4.20 2noaA1 LYS 22 HB2 -0.13 0.22 0.24 -0.04 1.87 2.16 2noaA1 LYS 22 HB3 -0.25 -0.14 0.07 -0.04 1.79 1.43 2noaA1 LYS 22 HG2 -0.15 -0.04 0.07 -0.04 1.46 1.30 2noaA1 LYS 22 HG3 -0.11 0.05 0.04 -0.04 1.46 1.41 2noaA1 LYS 22 HD2 -0.22 -0.08 -0.05 -0.04 1.69 1.30 2noaA1 LYS 22 HD3 -0.18 -0.02 0.01 -0.04 1.68 1.45 2noaA1 LYS 22 HE2 -0.09 -0.04 0.02 -0.04 2.99 2.84 2noaA1 LYS 22 HE3 -0.08 0.07 -0.00 -0.04 2.99 2.94 2noaA1 LYS 23 H -0.18 0.20 0.20 -0.55 8.42 8.09 2noaA1 LYS 23 HA -0.50 0.29 1.01 -0.75 4.32 4.36 2noaA1 LYS 23 HB2 -0.17 0.10 0.22 -0.04 1.87 1.99 2noaA1 LYS 23 HB3 -0.51 -0.10 -0.03 -0.04 1.79 1.11 2noaA1 LYS 23 HG2 -0.38 -0.10 -0.08 -0.04 1.46 0.87 2noaA1 LYS 23 HG3 -0.20 0.02 -0.31 -0.04 1.46 0.93 2noaA1 LYS 23 HD2 0.04 -0.07 -0.15 -0.04 1.69 1.47 2noaA1 LYS 23 HD3 0.03 0.00 0.02 -0.04 1.68 1.69 2noaA1 LYS 23 HE2 -0.06 0.10 0.03 -0.04 2.99 3.02 2noaA1 LYS 23 HE3 -0.08 -0.15 0.09 -0.04 2.99 2.82 2noaA1 ILE 24 H -0.52 0.78 0.36 -0.55 8.25 8.32 2noaA1 ILE 24 HA -0.07 0.32 1.02 -0.75 4.18 4.69 2noaA1 ILE 24 HB -0.35 -0.05 0.01 -0.04 1.89 1.45 2noaA1 ILE 24 HG12 -0.48 0.02 -0.41 -0.04 1.49 0.59 2noaA1 ILE 24 HG13 -0.32 -0.01 -0.20 -0.04 1.21 0.64 2noaA1 ILE 24 HG23 0.24 -0.02 -0.31 -0.04 0.93 0.80 2noaA1 ILE 24 HD13 -0.15 0.05 -0.26 -0.04 0.88 0.48 2noaA1 SER 25 H 0.09 0.50 0.34 -0.55 8.46 8.85 2noaA1 SER 25 HA 0.23 0.22 1.20 -0.75 4.49 5.40 2noaA1 SER 25 HB2 0.33 0.03 -0.02 -0.04 3.95 4.25 2noaA1 SER 25 HB3 0.24 0.00 0.09 -0.04 3.93 4.22 2noaA1 ILE 26 H 0.25 0.94 0.42 -0.55 8.25 9.32 2noaA1 ILE 26 HA 0.18 0.30 1.02 -0.75 4.18 4.92 2noaA1 ILE 26 HB 0.19 -0.12 0.19 -0.04 1.89 2.11 2noaA1 ILE 26 HG12 0.25 0.11 -0.10 -0.04 1.49 1.71 2noaA1 ILE 26 HG13 0.12 -0.05 -0.09 -0.04 1.21 1.15 2noaA1 ILE 26 HG23 0.18 -0.01 -0.05 -0.04 0.93 1.02 2noaA1 ILE 26 HD13 0.20 0.02 -0.18 -0.04 0.88 0.88 2noaA1 GLU 27 H 0.18 0.81 0.37 -0.55 8.60 9.42 2noaA1 GLU 27 HA 0.32 0.09 0.94 -0.75 4.29 4.88 2noaA1 GLU 27 HB2 0.12 0.05 -0.05 -0.04 2.09 2.17 2noaA1 GLU 27 HB3 0.38 -0.07 0.02 -0.04 1.99 2.28 2noaA1 GLU 27 HG2 0.16 0.06 -0.33 -0.04 2.34 2.19 2noaA1 GLU 27 HG3 -0.10 0.08 -0.13 -0.04 2.34 2.15 2noaA1 GLY 28 H 0.38 0.21 0.22 -0.55 8.43 8.69 2noaA1 GLY 28 HA2 -0.05 0.04 0.40 -0.51 4.01 3.89 2noaA1 GLY 28 HA3 0.09 0.20 0.56 -0.51 4.01 4.35 2noaA1 ASN 29 H -0.09 0.17 0.15 -0.55 8.53 8.21 2noaA1 ASN 29 HA 0.12 0.08 0.19 -0.75 4.76 4.40 2noaA1 ASN 29 HB2 0.00 0.03 0.11 -0.04 2.88 2.99 2noaA1 ASN 29 HB3 0.06 0.07 -0.05 -0.04 2.79 2.83 2noaA1 ASN 29 HD21 0.03 0.21 0.16 -0.04 7.03 7.38 2noaA1 ASN 29 HD22 0.07 0.00 0.01 -0.04 7.74 7.77 2noaA1 ILE 30 H 0.23 0.13 0.12 -0.55 8.25 8.18 2noaA1 ILE 30 HA 0.21 0.02 0.50 -0.75 4.18 4.16 2noaA1 ILE 30 HB 0.20 0.01 0.11 -0.04 1.89 2.17 2noaA1 ILE 30 HG12 0.33 0.02 0.03 -0.04 1.49 1.82 2noaA1 ILE 30 HG13 0.45 -0.05 0.07 -0.04 1.21 1.64 2noaA1 ILE 30 HG23 0.17 0.02 -0.11 -0.04 0.93 0.97 2noaA1 ILE 30 HD13 0.45 0.02 -0.03 -0.04 0.88 1.28 2noaA1 ALA 31 H 0.12 0.10 0.18 -0.55 8.40 8.25 2noaA1 ALA 31 HA 0.08 -0.06 0.26 -0.75 4.34 3.86 2noaA1 ALA 31 HB3 0.07 0.08 -0.11 -0.04 1.41 1.40 2noaA1 ALA 32 H 0.09 0.38 -0.45 -0.55 8.40 7.88 2noaA1 ALA 32 HA 0.04 0.09 0.32 -0.75 4.34 4.03 2noaA1 ALA 32 HB3 0.03 -0.02 -0.08 -0.04 1.41 1.30 2noaA1 GLY 33 H 0.09 -0.17 -0.21 -0.55 8.43 7.59 2noaA1 GLY 33 HA2 0.10 0.01 0.13 -0.51 4.01 3.74 2noaA1 GLY 33 HA3 0.11 0.33 0.77 -0.51 4.01 4.71 2noaA1 LYS 34 H 0.11 -0.03 0.04 -0.55 8.42 7.99 2noaA1 LYS 34 HA 0.19 0.17 0.22 -0.75 4.32 4.15 2noaA1 LYS 34 HB2 0.14 -0.08 0.08 -0.04 1.87 1.96 2noaA1 LYS 34 HB3 0.16 0.11 -0.07 -0.04 1.79 1.94 2noaA1 LYS 34 HG2 0.14 0.10 -0.20 -0.04 1.46 1.46 2noaA1 LYS 34 HG3 0.12 -0.12 -0.14 -0.04 1.46 1.28 2noaA1 LYS 34 HD2 0.20 0.14 -0.38 -0.04 1.69 1.61 2noaA1 LYS 34 HD3 0.18 -0.02 -0.49 -0.04 1.68 1.31 2noaA1 LYS 34 HE2 0.18 -0.07 -0.05 -0.04 2.99 3.01 2noaA1 LYS 34 HE3 0.26 0.05 -0.03 -0.04 2.99 3.22 2noaA1 SER 35 H 0.10 0.04 -0.02 -0.55 8.46 8.03 2noaA1 SER 35 HA 0.06 0.13 0.38 -0.75 4.49 4.31 2noaA1 SER 35 HB2 0.05 -0.09 0.09 -0.04 3.95 3.96 2noaA1 SER 35 HB3 0.02 0.00 -0.07 -0.04 3.93 3.84 2noaA1 THR 36 H 0.08 -0.03 -0.39 -0.55 8.28 7.39 2noaA1 THR 36 HA -0.03 0.10 0.24 -0.75 4.39 3.95 2noaA1 THR 36 HB 0.14 0.08 0.04 -0.04 4.32 4.54 2noaA1 THR 36 HG23 -0.28 0.02 -0.14 -0.04 1.22 0.78 2noaA1 PHE 37 H 0.33 0.54 -0.09 -0.55 8.34 8.57 2noaA1 PHE 37 HA 0.39 0.03 0.43 -0.75 4.62 4.71 2noaA1 PHE 37 HB2 0.21 0.03 0.07 -0.04 3.15 3.42 2noaA1 PHE 37 HB3 0.10 0.02 0.10 -0.04 3.06 3.24 2noaA1 PHE 37 HD2 0.13 -0.01 -0.07 -0.04 7.28 7.28 2noaA1 PHE 37 HE2 -0.03 0.01 -0.13 -0.04 7.38 7.19 2noaA1 PHE 37 HZ -0.06 0.08 -0.22 -0.04 7.32 7.09 2noaA1 VAL 38 H 0.12 0.59 -0.07 -0.55 8.24 8.33 2noaA1 VAL 38 HA -0.42 0.03 0.27 -0.75 4.13 3.26 2noaA1 VAL 38 HB 0.02 -0.01 0.05 -0.04 2.12 2.14 2noaA1 VAL 38 HG13 0.04 0.02 -0.11 -0.04 0.97 0.87 2noaA1 VAL 38 HG23 -0.32 0.01 -0.08 -0.04 0.95 0.51 2noaA1 ASN 39 H -0.01 0.53 -0.27 -0.55 8.53 8.23 2noaA1 ASN 39 HA -0.01 0.10 0.53 -0.75 4.76 4.62 2noaA1 ASN 39 HB2 -0.02 0.12 0.09 -0.04 2.88 3.03 2noaA1 ASN 39 HB3 -0.02 -0.02 0.09 -0.04 2.79 2.80 2noaA1 ASN 39 HD21 0.02 -0.12 -0.01 -0.04 7.03 6.88 2noaA1 ASN 39 HD22 0.01 0.36 0.14 -0.04 7.74 8.22 2noaA1 ILE 40 H -0.05 0.31 -0.39 -0.55 8.25 7.58 2noaA1 ILE 40 HA -0.03 0.13 0.77 -0.75 4.18 4.29 2noaA1 ILE 40 HB 0.02 0.09 0.16 -0.04 1.89 2.12 2noaA1 ILE 40 HG12 -0.12 -0.01 -0.02 -0.04 1.49 1.30 2noaA1 ILE 40 HG13 -0.12 0.02 -0.10 -0.04 1.21 0.97 2noaA1 ILE 40 HG23 -0.10 -0.02 -0.07 -0.04 0.93 0.70 2noaA1 ILE 40 HD13 -0.42 -0.03 -0.04 -0.04 0.88 0.35 2noaA1 LEU 41 H -0.16 0.61 0.09 -0.55 8.37 8.37 2noaA1 LEU 41 HA 0.08 0.00 0.37 -0.75 4.35 4.06 2noaA1 LEU 41 HB2 -0.69 0.03 0.06 -0.04 1.64 0.99 2noaA1 LEU 41 HB3 -0.43 0.08 0.07 -0.04 1.64 1.33 2noaA1 LEU 41 HG 0.01 0.02 -0.16 -0.04 1.64 1.48 2noaA1 LEU 41 HD13 -0.04 -0.01 -0.00 -0.04 0.93 0.83 2noaA1 LEU 41 HD23 -0.72 -0.01 -0.12 -0.04 0.89 0.00 2noaA1 LYS 42 H -0.02 0.39 -0.37 -0.55 8.42 7.87 2noaA1 LYS 42 HA 0.43 0.02 0.20 -0.75 4.32 4.22 2noaA1 LYS 42 HB2 0.22 0.09 -0.13 -0.04 1.87 2.01 2noaA1 LYS 42 HB3 0.06 0.03 -0.04 -0.04 1.79 1.81 2noaA1 LYS 42 HG2 0.03 0.08 -0.09 -0.04 1.46 1.44 2noaA1 LYS 42 HG3 0.07 0.04 -0.34 -0.04 1.46 1.19 2noaA1 LYS 42 HD2 0.09 -0.01 -0.02 -0.04 1.69 1.71 2noaA1 LYS 42 HD3 0.06 -0.09 -0.07 -0.04 1.68 1.54 2noaA1 LYS 42 HE2 0.02 0.06 0.08 -0.04 2.99 3.11 2noaA1 LYS 42 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 2noaA1 GLN 43 H 0.06 0.33 -0.56 -0.55 8.47 7.75 2noaA1 GLN 43 HA 0.02 0.07 0.44 -0.75 4.36 4.13 2noaA1 GLN 43 HB2 0.03 0.10 0.03 -0.04 2.15 2.27 2noaA1 GLN 43 HB3 0.00 -0.08 0.07 -0.04 2.02 1.97 2noaA1 GLN 43 HG2 0.01 0.14 0.09 -0.04 2.40 2.60 2noaA1 GLN 43 HG3 -0.00 -0.10 0.08 -0.04 2.39 2.33 2noaA1 GLN 43 HE21 0.01 -0.08 -0.00 -0.04 6.97 6.86 2noaA1 GLN 43 HE22 0.01 0.40 0.10 -0.04 7.69 8.16 2noaA1 LEU 44 H 0.06 0.49 -0.34 -0.55 8.37 8.03 2noaA1 LEU 44 HA -0.09 0.01 0.28 -0.75 4.35 3.79 2noaA1 LEU 44 HB2 -0.09 0.17 0.11 -0.04 1.64 1.79 2noaA1 LEU 44 HB3 -0.22 -0.08 0.08 -0.04 1.64 1.39 2noaA1 LEU 44 HG 0.11 0.08 0.08 -0.04 1.64 1.87 2noaA1 LEU 44 HD13 0.12 -0.03 0.02 -0.04 0.93 1.00 2noaA1 LEU 44 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.81 2noaA1 SER 45 H -0.24 0.44 -0.42 -0.55 8.46 7.70 2noaA1 SER 45 HA -0.35 0.08 0.72 -0.75 4.49 4.19 2noaA1 SER 45 HB2 -1.22 0.11 -0.14 -0.04 3.95 2.66 2noaA1 SER 45 HB3 -1.86 0.04 -0.02 -0.04 3.93 2.05 2noaA1 GLU 46 H -0.15 0.15 0.15 -0.55 8.60 8.20 2noaA1 GLU 46 HA -0.02 0.20 0.63 -0.75 4.29 4.35 2noaA1 ASP 47 H -0.15 0.00 -0.29 -0.55 8.40 7.42 2noaA1 ASP 47 HA 0.06 0.11 0.52 -0.75 4.63 4.57 2noaA1 ASP 47 HB2 -0.02 0.06 -0.03 -0.04 2.71 2.68 2noaA1 ASP 47 HB3 0.14 0.13 -0.21 -0.04 2.70 2.72 2noaA1 TRP 48 H 0.16 0.37 -0.41 -0.55 7.97 7.54 2noaA1 TRP 48 HA 0.09 0.33 1.08 -0.75 4.62 5.37 2noaA1 TRP 48 HB2 0.13 0.19 0.21 -0.04 3.23 3.72 2noaA1 TRP 48 HB3 0.39 -0.05 0.04 -0.04 3.23 3.57 2noaA1 TRP 48 HD1 0.03 0.12 -0.57 -0.04 7.22 6.77 2noaA1 TRP 48 HE1 0.04 0.07 -0.10 -0.04 10.20 10.17 2noaA1 TRP 48 HE3 0.05 0.07 -0.14 -0.04 7.59 7.52 2noaA1 TRP 48 HZ2 0.08 0.02 -0.08 -0.04 7.44 7.41 2noaA1 TRP 48 HZ3 -0.01 -0.02 -0.05 -0.04 7.13 7.02 2noaA1 TRP 48 HH2 0.07 -0.04 -0.09 -0.04 7.19 7.09 2noaA1 GLU 49 H 0.24 0.57 0.40 -0.55 8.60 9.26 2noaA1 GLU 49 HA 0.19 0.15 0.71 -0.75 4.29 4.59 2noaA1 GLU 49 HB2 0.11 0.01 -0.02 -0.04 2.09 2.14 2noaA1 GLU 49 HB3 0.11 -0.03 0.10 -0.04 1.99 2.12 2noaA1 GLU 49 HG2 0.12 0.17 -0.50 -0.04 2.34 2.10 2noaA1 GLU 49 HG3 0.08 -0.09 -0.08 -0.04 2.34 2.21 2noaA1 VAL 50 H 0.13 0.24 0.20 -0.55 8.24 8.25 2noaA1 VAL 50 HA 0.23 0.28 1.04 -0.75 4.13 4.93 2noaA1 VAL 50 HB 0.09 -0.02 0.01 -0.04 2.12 2.16 2noaA1 VAL 50 HG13 0.11 -0.03 -0.28 -0.04 0.97 0.73 2noaA1 VAL 50 HG23 0.12 -0.01 -0.29 -0.04 0.95 0.72 2noaA1 VAL 51 H 0.25 0.69 0.28 -0.55 8.24 8.91 2noaA1 VAL 51 HA 0.06 0.20 0.84 -0.75 4.13 4.47 2noaA1 VAL 51 HB 0.08 -0.10 0.18 -0.04 2.12 2.24 2noaA1 VAL 51 HG13 -0.08 0.03 -0.17 -0.04 0.97 0.72 2noaA1 VAL 51 HG23 0.19 0.02 -0.10 -0.04 0.95 1.01 2noaA1 PRO 52 HA 0.03 -0.04 0.48 -0.51 4.44 4.40 2noaA1 PRO 52 HB2 -0.06 0.06 -0.03 -0.04 2.28 2.20 2noaA1 PRO 52 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.05 2noaA1 PRO 52 HG2 -0.04 0.02 -0.00 -0.04 2.03 1.96 2noaA1 PRO 52 HG3 -0.02 0.06 0.03 -0.04 2.03 2.07 2noaA1 PRO 52 HD2 0.00 0.14 0.19 -0.04 3.68 3.97 2noaA1 PRO 52 HD3 0.03 0.25 -0.06 -0.04 3.65 3.83 2noaA1 GLU 53 H -0.02 -0.01 0.21 -0.55 8.60 8.24 2noaA1 GLU 53 HA -0.07 0.27 0.64 -0.75 4.29 4.37 2noaA1 GLU 53 HB2 0.04 0.10 0.16 -0.04 2.09 2.34 2noaA1 GLU 53 HB3 -0.09 -0.16 0.15 -0.04 1.99 1.85 2noaA1 GLU 53 HG2 -0.34 -0.11 -0.14 -0.04 2.34 1.71 2noaA1 GLU 53 HG3 0.11 0.14 0.06 -0.04 2.34 2.61 2noaA1 PRO 54 HA -0.38 0.13 0.31 -0.51 4.44 3.99 2noaA1 PRO 54 HB2 -0.49 -0.05 0.14 -0.04 2.28 1.83 2noaA1 PRO 54 HB3 -0.25 0.10 0.07 -0.04 2.02 1.90 2noaA1 PRO 54 HG2 0.00 -0.01 -0.27 -0.04 2.03 1.71 2noaA1 PRO 54 HG3 -0.12 0.19 -0.02 -0.04 2.03 2.03 2noaA1 PRO 54 HD2 -0.08 0.04 0.07 -0.04 3.68 3.66 2noaA1 PRO 54 HD3 -0.07 0.22 0.25 -0.04 3.65 4.00 2noaA1 VAL 55 H -0.63 0.52 -0.36 -0.55 8.24 7.22 2noaA1 VAL 55 HA -1.42 0.05 0.21 -0.75 4.13 2.21 2noaA1 VAL 55 HB -0.32 0.01 0.02 -0.04 2.12 1.79 2noaA1 VAL 55 HG13 -0.14 0.05 -0.02 -0.04 0.97 0.82 2noaA1 VAL 55 HG23 0.14 -0.01 -0.03 -0.04 0.95 1.01 2noaA1 ALA 56 H -0.28 0.19 -0.17 -0.55 8.40 7.59 2noaA1 ALA 56 HA -0.07 0.04 0.50 -0.75 4.34 4.06 2noaA1 ALA 56 HB3 -0.09 0.04 0.05 -0.04 1.41 1.37 2noaA1 ARG 57 H -0.31 0.23 -0.27 -0.55 8.46 7.56 2noaA1 ARG 57 HA 0.02 0.22 0.50 -0.75 4.34 4.32 2noaA1 ARG 57 HB2 -0.26 0.16 0.11 -0.04 1.90 1.87 2noaA1 ARG 57 HB3 0.07 -0.01 0.11 -0.04 1.80 1.93 2noaA1 ARG 57 HG2 -0.16 -0.11 0.02 -0.04 1.67 1.38 2noaA1 ARG 57 HG3 -0.10 0.03 0.05 -0.04 1.67 1.60 2noaA1 ARG 57 HD2 -0.03 -0.00 -0.04 -0.04 3.22 3.11 2noaA1 ARG 57 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.15 2noaA1 TRP 58 H -0.08 0.30 -0.48 -0.55 7.97 7.16 2noaA1 TRP 58 HA 0.17 0.14 0.51 -0.75 4.62 4.69 2noaA1 TRP 58 HB2 0.17 0.07 0.02 -0.04 3.23 3.45 2noaA1 TRP 58 HB3 0.29 -0.11 -0.02 -0.04 3.23 3.35 2noaA1 TRP 58 HD1 -0.07 0.04 -0.35 -0.04 7.22 6.79 2noaA1 TRP 58 HE1 -0.32 0.06 -0.05 -0.04 10.20 9.85 2noaA1 TRP 58 HE3 0.25 -0.02 -0.06 -0.04 7.59 7.72 2noaA1 TRP 58 HZ2 -0.13 0.14 -0.02 -0.04 7.44 7.39 2noaA1 TRP 58 HZ3 0.07 -0.03 -0.08 -0.04 7.13 7.05 2noaA1 TRP 58 HH2 -0.05 0.01 -0.09 -0.04 7.19 7.02 2noaA1 SER 59 H 0.15 0.39 -0.03 -0.55 8.46 8.43 2noaA1 SER 59 HA 0.13 -0.13 0.82 -0.75 4.49 4.55 2noaA1 SER 59 HB2 0.07 -0.04 0.16 -0.04 3.95 4.11 2noaA1 SER 59 HB3 0.13 -0.08 0.08 -0.04 3.93 4.02 2noaA1 ASN 60 H 0.10 0.19 -0.59 -0.55 8.53 7.69 2noaA1 ASN 60 HA 0.03 0.19 0.61 -0.75 4.76 4.84 2noaA1 ASN 60 HB2 0.02 -0.03 -0.17 -0.04 2.88 2.66 2noaA1 ASN 60 HB3 0.02 0.09 0.13 -0.04 2.79 2.99 2noaA1 ASN 60 HD21 0.00 0.02 -0.05 -0.04 7.03 6.96 2noaA1 ASN 60 HD22 0.00 -0.02 -0.03 -0.04 7.74 7.65 2noaA1 VAL 61 H 0.02 0.50 -0.01 -0.55 8.24 8.20 2noaA1 VAL 61 HA 0.11 0.28 0.45 -0.75 4.13 4.22 2noaA1 VAL 61 HB -0.05 -0.14 0.13 -0.04 2.12 2.02 2noaA1 VAL 61 HG13 -0.19 -0.01 -0.13 -0.04 0.97 0.60 2noaA1 VAL 61 HG23 0.05 0.02 -0.05 -0.04 0.95 0.93 2noaA1 GLN 62 H 0.09 0.31 0.29 -0.55 8.47 8.62 2noaA1 GLN 62 HA 0.01 0.11 0.86 -0.75 4.36 4.59 2noaA1 GLN 62 HB2 0.04 -0.02 0.04 -0.04 2.15 2.18 2noaA1 GLN 62 HB3 0.02 0.04 -0.02 -0.04 2.02 2.02 2noaA1 GLN 62 HG2 0.01 0.17 -0.11 -0.04 2.40 2.43 2noaA1 GLN 62 HG3 0.02 -0.08 -0.65 -0.04 2.39 1.64 2noaA1 GLN 62 HE21 0.00 -0.05 -0.17 -0.04 6.97 6.71 2noaA1 GLN 62 HE22 0.01 0.31 -0.33 -0.04 7.69 7.64 2noaA1 SER 63 H 0.01 0.19 0.15 -0.55 8.46 8.26 2noaA1 SER 63 HA 0.06 0.19 0.71 -0.75 4.49 4.69 2noaA1 SER 63 HB2 0.03 -0.04 0.14 -0.04 3.95 4.04 2noaA1 SER 63 HB3 0.02 0.00 0.01 -0.04 3.93 3.92 2noaA1 THR 64 H 0.03 0.10 0.11 -0.55 8.28 7.97 2noaA1 THR 64 HA 0.02 0.04 0.18 -0.75 4.39 3.87 2noaA1 THR 64 HB 0.02 -0.01 0.09 -0.04 4.32 4.39 2noaA1 THR 64 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.14 2noaA1 GLN 65 H 0.01 0.11 0.17 -0.55 8.47 8.20 2noaA1 GLN 65 HA 0.01 0.07 0.71 -0.75 4.36 4.40 2noaA1 GLN 65 HB2 -0.00 -0.01 0.09 -0.04 2.15 2.19 2noaA1 GLN 65 HB3 0.01 0.01 -0.01 -0.04 2.02 1.99 2noaA1 GLN 65 HG2 0.01 -0.01 0.01 -0.04 2.40 2.37 2noaA1 GLN 65 HG3 0.01 0.01 0.05 -0.04 2.39 2.42 2noaA1 GLN 65 HE21 0.01 0.33 -0.38 -0.04 6.97 6.88 2noaA1 GLN 65 HE22 0.01 -0.12 -0.14 -0.04 7.69 7.40 2noaA1 ASP 66 H 0.02 0.10 0.15 -0.55 8.40 8.13 2noaA1 ASP 66 HA 0.01 0.12 0.53 -0.75 4.63 4.54 2noaA1 ASP 66 HB2 0.05 0.12 0.16 -0.04 2.71 2.99 2noaA1 ASP 66 HB3 0.05 -0.02 0.19 -0.04 2.70 2.88 2noaA1 GLU 67 H -0.08 0.16 0.16 -0.55 8.60 8.30 2noaA1 GLU 67 HA -0.13 0.18 0.34 -0.75 4.29 3.92 2noaA1 GLU 67 HB2 -0.37 0.06 0.06 -0.04 2.09 1.80 2noaA1 GLU 67 HB3 -0.19 0.06 0.11 -0.04 1.99 1.93 2noaA1 GLU 67 HG2 -0.22 -0.01 0.11 -0.04 2.34 2.17 2noaA1 GLU 67 HG3 -0.89 -0.10 -0.00 -0.04 2.34 1.31 2noaA1 PHE 68 H 0.01 -0.02 -0.15 -0.55 8.34 7.62 2noaA1 PHE 68 HA 0.00 0.26 0.87 -0.75 4.62 5.00 2noaA1 PHE 68 HB2 0.00 -0.05 0.07 -0.04 3.15 3.13 2noaA1 PHE 68 HB3 0.00 0.07 0.02 -0.04 3.06 3.11 2noaA1 PHE 68 HD2 0.00 -0.00 0.02 -0.04 7.28 7.26 2noaA1 PHE 68 HE2 0.00 0.03 -0.01 -0.04 7.38 7.36 2noaA1 PHE 68 HZ 0.00 0.03 -0.02 -0.04 7.32 7.30 2noaA1 GLU 69 H 0.13 -0.04 -0.12 -0.55 8.60 8.02 2noaA1 GLU 69 HA 0.07 0.08 0.35 -0.75 4.29 4.04 2noaA1 GLU 69 HB2 0.04 0.01 0.09 -0.04 2.09 2.19 2noaA1 GLU 69 HB3 0.04 0.06 0.05 -0.04 1.99 2.11 2noaA1 GLU 69 HG2 0.08 0.03 0.03 -0.04 2.34 2.44 2noaA1 GLU 69 HG3 0.09 -0.11 0.08 -0.04 2.34 2.36 2noaA1 GLU 70 H 0.01 0.38 -0.36 -0.55 8.60 8.09 2noaA1 GLU 70 HA 0.01 0.20 0.42 -0.75 4.29 4.16 2noaA1 GLU 70 HB2 -0.01 -0.01 0.06 -0.04 2.09 2.09 2noaA1 GLU 70 HB3 -0.01 -0.01 -0.00 -0.04 1.99 1.93 2noaA1 GLU 70 HG2 -0.05 -0.00 -0.06 -0.04 2.34 2.19 2noaA1 GLU 70 HG3 -0.03 0.04 -0.25 -0.04 2.34 2.07 2noaA1 LEU 71 H 0.03 0.30 -0.49 -0.55 8.37 7.66 2noaA1 LEU 71 HA 0.01 0.09 0.54 -0.75 4.35 4.23 2noaA1 LEU 71 HB2 0.06 0.10 0.07 -0.04 1.64 1.83 2noaA1 LEU 71 HB3 0.04 -0.05 0.07 -0.04 1.64 1.66 2noaA1 LEU 71 HG -0.00 0.07 0.06 -0.04 1.64 1.72 2noaA1 LEU 71 HD13 0.05 -0.03 0.07 -0.04 0.93 0.98 2noaA1 LEU 71 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.78 2noaA1 THR 72 H 0.03 0.24 -0.24 -0.55 8.28 7.76 2noaA1 THR 72 HA 0.02 0.20 0.87 -0.75 4.39 4.73 2noaA1 THR 72 HB 0.02 -0.04 0.10 -0.04 4.32 4.36 2noaA1 THR 72 HG23 0.04 0.00 -0.17 -0.04 1.22 1.04 2noaA1 MET 73 H 0.02 0.40 0.09 -0.55 8.47 8.43 2noaA1 MET 73 HA 0.01 0.08 0.91 -0.75 4.52 4.77 2noaA1 MET 73 HB2 0.02 -0.07 -0.00 -0.04 2.15 2.05 2noaA1 MET 73 HB3 0.02 0.02 0.04 -0.04 2.03 2.07 2noaA1 MET 73 HG2 0.01 -0.09 0.00 -0.04 2.63 2.51 2noaA1 MET 73 HG3 0.01 0.24 -0.05 -0.04 2.56 2.72 2noaA1 MET 73 HE3 0.01 0.00 0.00 -0.04 2.10 2.07 2noaA1 SER 74 H 0.01 0.08 0.08 -0.55 8.46 8.08 2noaA1 SER 74 HA 0.00 0.11 0.51 -0.75 4.49 4.36 2noaA1 SER 74 HB2 0.00 0.06 -0.08 -0.04 3.95 3.89 2noaA1 SER 74 HB3 0.00 0.03 0.05 -0.04 3.93 3.97 2noaA1 GLN 75 H 0.00 0.15 0.10 -0.55 8.47 8.18 2noaA1 GLN 75 HA 0.01 0.09 0.76 -0.75 4.36 4.46 2noaA1 GLN 75 HB2 0.00 0.01 0.11 -0.04 2.15 2.22 2noaA1 GLN 75 HB3 0.00 -0.03 0.17 -0.04 2.02 2.12 2noaA1 GLN 75 HG2 0.01 -0.03 -0.03 -0.04 2.40 2.30 2noaA1 GLN 75 HG3 0.01 0.09 -0.18 -0.04 2.39 2.26 2noaA1 GLN 75 HE21 0.01 0.26 0.00 -0.04 6.97 7.21 2noaA1 GLN 75 HE22 0.01 -0.05 -0.07 -0.04 7.69 7.54 2noaA1 LYS 76 H 0.00 0.14 0.02 -0.55 8.42 8.03 2noaA1 LYS 76 HA 0.00 0.05 0.27 -0.75 4.32 3.89 2noaA1 LYS 76 HB2 0.00 -0.02 0.02 -0.04 1.87 1.83 2noaA1 LYS 76 HB3 -0.00 0.11 -0.02 -0.04 1.79 1.84 2noaA1 LYS 76 HG2 0.00 -0.02 -0.05 -0.04 1.46 1.35 2noaA1 LYS 76 HG3 0.00 0.05 -0.08 -0.04 1.46 1.40 2noaA1 LYS 76 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.63 2noaA1 LYS 76 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.63 2noaA1 LYS 76 HE2 -0.00 0.03 -0.00 -0.04 2.99 2.98 2noaA1 LYS 76 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.96 2noaA1 ASN 77 H -0.00 0.07 0.12 -0.55 8.53 8.17 2noaA1 ASN 77 HA 0.00 0.03 0.62 -0.75 4.76 4.66 2noaA1 ASN 77 HB2 -0.00 -0.06 0.17 -0.04 2.88 2.95 2noaA1 ASN 77 HB3 -0.00 0.11 0.03 -0.04 2.79 2.89 2noaA1 ASN 77 HD21 0.00 -0.02 0.01 -0.04 7.03 6.98 2noaA1 ASN 77 HD22 -0.00 0.01 0.03 -0.04 7.74 7.73 2noaA1 GLY 78 H 0.00 0.07 0.05 -0.55 8.43 8.01 2noaA1 GLY 78 HA2 -0.02 0.10 0.67 -0.51 4.01 4.26 2noaA1 GLY 78 HA3 -0.01 0.39 0.48 -0.51 4.01 4.36 2noaA1 GLY 79 H -0.05 0.12 0.17 -0.55 8.43 8.13 2noaA1 GLY 79 HA2 -0.06 0.12 0.43 -0.51 4.01 3.99 2noaA1 GLY 79 HA3 -0.10 0.01 0.30 -0.51 4.01 3.71 2noaA1 ASN 80 H -0.09 0.18 0.08 -0.55 8.53 8.15 2noaA1 ASN 80 HA 0.02 0.24 0.72 -0.75 4.76 4.99 2noaA1 ASN 80 HB2 -0.01 0.21 0.08 -0.04 2.88 3.12 2noaA1 ASN 80 HB3 -0.04 -0.05 0.26 -0.04 2.79 2.91 2noaA1 ASN 80 HD21 0.04 -0.10 0.08 -0.04 7.03 7.02 2noaA1 ASN 80 HD22 0.01 0.11 0.09 -0.04 7.74 7.91 2noaA1 VAL 81 H 0.03 0.47 0.03 -0.55 8.24 8.22 2noaA1 VAL 81 HA -0.22 0.06 0.46 -0.75 4.13 3.68 2noaA1 VAL 81 HB -0.10 0.02 0.01 -0.04 2.12 2.01 2noaA1 VAL 81 HG13 0.19 0.06 -0.02 -0.04 0.97 1.16 2noaA1 VAL 81 HG23 0.02 -0.00 -0.02 -0.04 0.95 0.90 2noaA1 LEU 82 H 0.15 0.40 -0.14 -0.55 8.37 8.22 2noaA1 LEU 82 HA -0.32 0.09 0.47 -0.75 4.35 3.84 2noaA1 LEU 82 HB2 0.38 0.02 -0.13 -0.04 1.64 1.87 2noaA1 LEU 82 HB3 0.13 -0.03 -0.03 -0.04 1.64 1.67 2noaA1 LEU 82 HG 0.03 0.02 -0.27 -0.04 1.64 1.39 2noaA1 LEU 82 HD13 -0.20 0.00 -0.05 -0.04 0.93 0.65 2noaA1 LEU 82 HD23 0.24 0.00 -0.08 -0.04 0.89 1.01 2noaA1 GLN 83 H -0.00 0.11 -0.19 -0.55 8.47 7.85 2noaA1 GLN 83 HA 0.07 0.07 0.39 -0.75 4.36 4.13 2noaA1 GLN 83 HB2 0.02 -0.05 0.12 -0.04 2.15 2.20 2noaA1 GLN 83 HB3 -0.05 0.15 0.09 -0.04 2.02 2.17 2noaA1 GLN 83 HG2 0.00 0.01 -0.08 -0.04 2.40 2.29 2noaA1 GLN 83 HG3 0.04 -0.00 0.04 -0.04 2.39 2.43 2noaA1 GLN 83 HE21 0.01 0.04 -0.00 -0.04 6.97 6.97 2noaA1 GLN 83 HE22 0.02 -0.04 -0.03 -0.04 7.69 7.61 2noaA1 MET 84 H -0.17 0.34 -0.26 -0.55 8.47 7.84 2noaA1 MET 84 HA -0.16 0.05 0.32 -0.75 4.52 3.97 2noaA1 MET 84 HB2 -0.55 0.01 0.14 -0.04 2.15 1.71 2noaA1 MET 84 HB3 -1.46 -0.01 0.01 -0.04 2.03 0.53 2noaA1 MET 84 HG2 -0.52 0.00 0.01 -0.04 2.63 2.07 2noaA1 MET 84 HG3 -0.31 0.12 0.07 -0.04 2.56 2.39 2noaA1 MET 84 HE3 -1.72 0.01 -0.03 -0.04 2.10 0.32 2noaA1 MET 85 H -0.17 0.52 -0.27 -0.55 8.47 8.01 2noaA1 MET 85 HA 0.12 -0.07 0.18 -0.75 4.52 4.01 2noaA1 MET 85 HB2 -0.24 0.05 0.07 -0.04 2.15 1.99 2noaA1 MET 85 HB3 -0.72 0.11 0.11 -0.04 2.03 1.48 2noaA1 MET 85 HG2 -0.08 -0.07 -0.06 -0.04 2.63 2.39 2noaA1 MET 85 HG3 -0.22 -0.05 -0.07 -0.04 2.56 2.19 2noaA1 MET 85 HE3 -1.36 -0.01 -0.06 -0.04 2.10 0.62 2noaA1 TYR 86 H -0.23 0.40 -0.19 -0.55 8.29 7.73 2noaA1 TYR 86 HA -0.12 0.02 0.43 -0.75 4.56 4.13 2noaA1 TYR 86 HB2 -0.07 0.03 0.12 -0.04 3.06 3.10 2noaA1 TYR 86 HB3 -0.08 0.00 -0.02 -0.04 2.98 2.84 2noaA1 TYR 86 HD2 -0.16 0.01 -0.08 -0.04 7.15 6.89 2noaA1 TYR 86 HE2 -0.11 -0.08 -0.14 -0.04 6.85 6.49 2noaA1 GLU 87 H 0.08 0.60 -0.12 -0.55 8.60 8.61 2noaA1 GLU 87 HA 0.06 0.03 0.53 -0.75 4.29 4.15 2noaA1 GLU 87 HB2 0.05 0.15 0.13 -0.04 2.09 2.38 2noaA1 GLU 87 HB3 0.09 -0.03 -0.06 -0.04 1.99 1.95 2noaA1 GLU 87 HG2 0.04 -0.03 0.03 -0.04 2.34 2.34 2noaA1 GLU 87 HG3 0.04 -0.00 0.05 -0.04 2.34 2.39 2noaA1 LYS 88 H 0.17 0.53 -0.24 -0.55 8.42 8.32 2noaA1 LYS 88 HA 0.08 0.17 0.73 -0.75 4.32 4.54 2noaA1 LYS 88 HB2 0.17 0.05 -0.21 -0.04 1.87 1.84 2noaA1 LYS 88 HB3 0.34 -0.06 0.17 -0.04 1.79 2.20 2noaA1 LYS 88 HG2 0.01 -0.25 0.00 -0.04 1.46 1.17 2noaA1 LYS 88 HG3 0.04 0.11 0.09 -0.04 1.46 1.66 2noaA1 LYS 88 HD2 0.09 0.05 -0.00 -0.04 1.69 1.78 2noaA1 LYS 88 HD3 0.02 -0.05 0.01 -0.04 1.68 1.62 2noaA1 LYS 88 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 2noaA1 LYS 88 HE3 0.01 0.05 0.01 -0.04 2.99 3.02 2noaA1 PRO 89 HA 0.07 0.01 0.42 -0.51 4.44 4.43 2noaA1 PRO 89 HB2 0.02 0.02 0.03 -0.04 2.28 2.32 2noaA1 PRO 89 HB3 0.03 -0.03 0.10 -0.04 2.02 2.07 2noaA1 PRO 89 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 2noaA1 PRO 89 HG3 0.02 0.12 0.10 -0.04 2.03 2.23 2noaA1 PRO 89 HD2 0.03 0.05 0.12 -0.04 3.68 3.85 2noaA1 PRO 89 HD3 0.06 0.32 -0.27 -0.04 3.65 3.71 2noaA1 GLU 90 H 0.01 0.16 -0.10 -0.55 8.60 8.12 2noaA1 GLU 90 HA -0.01 0.24 0.49 -0.75 4.29 4.26 2noaA1 GLU 90 HB2 -0.03 0.02 0.13 -0.04 2.09 2.17 2noaA1 GLU 90 HB3 -0.02 0.07 0.14 -0.04 1.99 2.15 2noaA1 GLU 90 HG2 -0.05 -0.01 -0.13 -0.04 2.34 2.11 2noaA1 GLU 90 HG3 -0.03 0.01 -0.01 -0.04 2.34 2.27 2noaA1 ARG 91 H -0.08 0.23 -0.34 -0.55 8.46 7.72 2noaA1 ARG 91 HA -0.31 0.12 0.81 -0.75 4.34 4.20 2noaA1 ARG 91 HB2 -0.28 -0.03 0.05 -0.04 1.90 1.59 2noaA1 ARG 91 HB3 -0.41 0.18 0.13 -0.04 1.80 1.65 2noaA1 ARG 91 HG2 -0.63 -0.00 -0.02 -0.04 1.67 0.97 2noaA1 ARG 91 HG3 -2.56 -0.03 -0.25 -0.04 1.67 -1.21 2noaA1 ARG 91 HD2 -0.59 -0.00 0.13 -0.04 3.22 2.72 2noaA1 ARG 91 HD3 -0.37 0.01 0.03 -0.04 3.22 2.84 2noaA1 TRP 92 H 0.03 0.46 0.09 -0.55 7.97 8.01 2noaA1 TRP 92 HA 0.05 0.14 0.79 -0.75 4.62 4.84 2noaA1 TRP 92 HB2 -0.02 0.16 -0.27 -0.04 3.23 3.06 2noaA1 TRP 92 HB3 0.02 -0.11 -0.00 -0.04 3.23 3.09 2noaA1 TRP 92 HD1 -0.00 0.22 -0.01 -0.04 7.22 7.39 2noaA1 TRP 92 HE1 0.01 0.02 -0.03 -0.04 10.20 10.15 2noaA1 TRP 92 HE3 0.03 -0.12 0.04 -0.04 7.59 7.50 2noaA1 TRP 92 HZ2 0.01 0.02 -0.03 -0.04 7.44 7.39 2noaA1 TRP 92 HZ3 0.01 -0.02 -0.01 -0.04 7.13 7.07 2noaA1 TRP 92 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14 2noaA1 SER 93 H 0.10 0.63 0.04 -0.55 8.46 8.68 2noaA1 SER 93 HA 0.13 -0.00 0.31 -0.75 4.49 4.17 2noaA1 SER 93 HB2 0.09 0.25 0.04 -0.04 3.95 4.29 2noaA1 SER 93 HB3 0.09 -0.11 -0.15 -0.04 3.93 3.72 2noaA1 PHE 94 H 0.23 0.26 -0.10 -0.55 8.34 8.18 2noaA1 PHE 94 HA 0.07 0.05 0.41 -0.75 4.62 4.39 2noaA1 PHE 94 HB2 0.06 -0.02 0.08 -0.04 3.15 3.23 2noaA1 PHE 94 HB3 0.02 0.06 0.07 -0.04 3.06 3.17 2noaA1 PHE 94 HD2 0.09 0.02 -0.08 -0.04 7.28 7.26 2noaA1 PHE 94 HE2 0.03 0.00 -0.05 -0.04 7.38 7.33 2noaA1 PHE 94 HZ -0.09 0.03 -0.06 -0.04 7.32 7.16 2noaA1 THR 95 H 0.27 0.17 -0.29 -0.55 8.28 7.88 2noaA1 THR 95 HA -0.07 0.04 0.37 -0.75 4.39 3.98 2noaA1 THR 95 HB 0.47 0.11 0.11 -0.04 4.32 4.97 2noaA1 THR 95 HG23 0.18 -0.00 -0.07 -0.04 1.22 1.28 2noaA1 PHE 96 H 0.25 0.69 -0.03 -0.55 8.34 8.69 2noaA1 PHE 96 HA -0.10 -0.01 0.43 -0.75 4.62 4.18 2noaA1 PHE 96 HB2 -0.06 0.06 0.07 -0.04 3.15 3.17 2noaA1 PHE 96 HB3 -0.08 0.08 0.11 -0.04 3.06 3.14 2noaA1 PHE 96 HD2 -0.20 0.02 -0.29 -0.04 7.28 6.76 2noaA1 PHE 96 HE2 -0.28 -0.04 -0.11 -0.04 7.38 6.91 2noaA1 PHE 96 HZ -0.58 -0.03 -0.08 -0.04 7.32 6.59 2noaA1 GLN 97 H 0.03 0.73 -0.09 -0.55 8.47 8.59 2noaA1 GLN 97 HA -0.19 -0.04 0.32 -0.75 4.36 3.69 2noaA1 GLN 97 HB2 -0.13 0.11 0.14 -0.04 2.15 2.23 2noaA1 GLN 97 HB3 -0.22 -0.05 -0.00 -0.04 2.02 1.71 2noaA1 GLN 97 HG2 0.10 0.14 0.02 -0.04 2.40 2.61 2noaA1 GLN 97 HG3 -0.07 -0.05 -0.04 -0.04 2.39 2.19 2noaA1 GLN 97 HE21 0.22 -0.04 -0.10 -0.04 6.97 7.01 2noaA1 GLN 97 HE22 0.21 0.05 -0.10 -0.04 7.69 7.81 2noaA1 THR 98 H -0.28 0.58 -0.16 -0.55 8.28 7.87 2noaA1 THR 98 HA -0.19 -0.01 0.45 -0.75 4.39 3.89 2noaA1 THR 98 HB -0.51 0.12 0.19 -0.04 4.32 4.09 2noaA1 THR 98 HG23 -0.91 -0.01 -0.08 -0.04 1.22 0.17 2noaA1 TYR 99 H -0.14 0.60 -0.01 -0.55 8.29 8.18 2noaA1 TYR 99 HA -0.12 0.02 0.52 -0.75 4.56 4.23 2noaA1 TYR 99 HB2 -0.18 0.06 0.13 -0.04 3.06 3.02 2noaA1 TYR 99 HB3 -0.39 0.05 0.06 -0.04 2.98 2.65 2noaA1 TYR 99 HD2 -0.04 -0.03 -0.04 -0.04 7.15 7.01 2noaA1 TYR 99 HE2 0.11 0.11 -0.04 -0.04 6.85 7.00 2noaA1 ALA 100 H -0.66 0.73 -0.12 -0.55 8.40 7.81 2noaA1 ALA 100 HA -0.92 -0.01 0.38 -0.75 4.34 3.03 2noaA1 ALA 100 HB3 -1.19 0.01 0.04 -0.04 1.41 0.22 2noaA1 CYS 101 H 0.01 0.56 -0.14 -0.55 8.50 8.38 2noaA1 CYS 101 HA 0.07 -0.03 0.39 -0.75 4.58 4.27 2noaA1 CYS 101 HB2 0.34 0.04 0.13 -0.04 2.97 3.45 2noaA1 CYS 101 HB3 0.59 0.09 0.14 -0.04 2.97 3.74 2noaA1 LEU 102 H 0.34 0.60 -0.01 -0.55 8.37 8.76 2noaA1 LEU 102 HA 0.21 -0.00 0.45 -0.75 4.35 4.26 2noaA1 LEU 102 HB2 0.44 0.01 0.13 -0.04 1.64 2.19 2noaA1 LEU 102 HB3 0.10 0.08 0.21 -0.04 1.64 1.98 2noaA1 LEU 102 HG 0.20 -0.02 -0.01 -0.04 1.64 1.78 2noaA1 LEU 102 HD13 0.06 -0.01 -0.24 -0.04 0.93 0.70 2noaA1 LEU 102 HD23 0.27 -0.01 0.02 -0.04 0.89 1.13 2noaA1 SER 103 H -0.14 0.68 -0.14 -0.55 8.46 8.31 2noaA1 SER 103 HA -0.09 0.01 0.37 -0.75 4.49 4.02 2noaA1 SER 103 HB2 -0.12 -0.06 0.08 -0.04 3.95 3.81 2noaA1 SER 103 HB3 -0.55 0.02 0.10 -0.04 3.93 3.46 2noaA1 ARG 104 H 0.06 0.53 -0.13 -0.55 8.46 8.36 2noaA1 ARG 104 HA -0.04 0.04 0.61 -0.75 4.34 4.19 2noaA1 ARG 104 HB2 0.12 0.07 0.11 -0.04 1.90 2.15 2noaA1 ARG 104 HB3 -0.02 0.05 0.13 -0.04 1.80 1.91 2noaA1 ARG 104 HG2 -0.16 -0.02 -0.27 -0.04 1.67 1.17 2noaA1 ARG 104 HG3 -0.04 0.06 -0.02 -0.04 1.67 1.62 2noaA1 ARG 104 HD2 -0.02 -0.12 -0.35 -0.04 3.22 2.68 2noaA1 ARG 104 HD3 0.00 0.09 -0.35 -0.04 3.22 2.92 2noaA1 ILE 105 H -0.09 0.63 0.03 -0.55 8.25 8.27 2noaA1 ILE 105 HA -0.26 -0.03 0.45 -0.75 4.18 3.59 2noaA1 ILE 105 HB -0.12 0.09 0.15 -0.04 1.89 1.97 2noaA1 ILE 105 HG12 -0.29 -0.04 0.03 -0.04 1.49 1.15 2noaA1 ILE 105 HG13 -0.20 -0.03 0.09 -0.04 1.21 1.04 2noaA1 ILE 105 HG23 -0.40 -0.00 -0.08 -0.04 0.93 0.40 2noaA1 ILE 105 HD13 -0.29 -0.01 -0.07 -0.04 0.88 0.46 2noaA1 ARG 106 H -0.08 0.63 -0.15 -0.55 8.46 8.31 2noaA1 ARG 106 HA -0.09 0.00 0.41 -0.75 4.34 3.91 2noaA1 ARG 106 HB2 -0.01 -0.01 0.10 -0.04 1.90 1.94 2noaA1 ARG 106 HB3 -0.05 0.11 0.16 -0.04 1.80 1.98 2noaA1 ARG 106 HG2 -0.04 0.02 -0.23 -0.04 1.67 1.38 2noaA1 ARG 106 HG3 -0.03 -0.03 0.02 -0.04 1.67 1.59 2noaA1 ARG 106 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.15 2noaA1 ARG 106 HD3 0.02 -0.02 0.00 -0.04 3.22 3.18 2noaA1 ALA 107 H -0.10 0.48 -0.16 -0.55 8.40 8.07 2noaA1 ALA 107 HA -0.07 -0.01 0.38 -0.75 4.34 3.88 2noaA1 ALA 107 HB3 -0.10 0.01 0.16 -0.04 1.41 1.44 2noaA1 GLN 108 H -0.22 0.60 -0.04 -0.55 8.47 8.27 2noaA1 GLN 108 HA -0.25 0.02 0.31 -0.75 4.36 3.69 2noaA1 GLN 108 HB2 -0.41 0.02 0.14 -0.04 2.15 1.85 2noaA1 GLN 108 HB3 -0.71 0.01 -0.01 -0.04 2.02 1.27 2noaA1 GLN 108 HG2 -0.99 -0.02 -0.00 -0.04 2.40 1.35 2noaA1 GLN 108 HG3 -0.42 0.10 0.04 -0.04 2.39 2.08 2noaA1 GLN 108 HE21 -0.22 -0.07 0.05 -0.04 6.97 6.68 2noaA1 GLN 108 HE22 -0.35 0.07 -0.05 -0.04 7.69 7.32 2noaA1 LEU 109 H -0.22 0.62 -0.04 -0.55 8.37 8.18 2noaA1 LEU 109 HA -0.13 0.03 0.38 -0.75 4.35 3.87 2noaA1 LEU 109 HB2 -0.20 0.12 0.15 -0.04 1.64 1.67 2noaA1 LEU 109 HB3 -0.16 -0.03 -0.01 -0.04 1.64 1.40 2noaA1 LEU 109 HG -0.47 0.02 0.07 -0.04 1.64 1.21 2noaA1 LEU 109 HD13 -0.88 -0.02 -0.04 -0.04 0.93 -0.05 2noaA1 LEU 109 HD23 -0.37 -0.01 -0.02 -0.04 0.89 0.46 2noaA1 ALA 110 H -0.09 0.50 -0.16 -0.55 8.40 8.11 2noaA1 ALA 110 HA -0.03 0.01 0.32 -0.75 4.34 3.89 2noaA1 ALA 110 HB3 -0.04 0.01 0.09 -0.04 1.41 1.43 2noaA1 SER 111 H -0.03 0.52 -0.16 -0.55 8.46 8.24 2noaA1 SER 111 HA 0.01 -0.01 0.39 -0.75 4.49 4.13 2noaA1 SER 111 HB2 0.02 0.15 0.12 -0.04 3.95 4.20 2noaA1 SER 111 HB3 0.08 -0.05 -0.09 -0.04 3.93 3.83 2noaA1 LEU 112 H 0.01 0.48 -0.19 -0.55 8.37 8.12 2noaA1 LEU 112 HA 0.04 0.02 0.52 -0.75 4.35 4.18 2noaA1 LEU 112 HB2 -0.00 0.09 0.19 -0.04 1.64 1.87 2noaA1 LEU 112 HB3 0.00 -0.02 -0.04 -0.04 1.64 1.54 2noaA1 LEU 112 HG 0.04 0.06 -0.04 -0.04 1.64 1.66 2noaA1 LEU 112 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 2noaA1 LEU 112 HD23 0.27 -0.05 -0.12 -0.04 0.89 0.94 2noaA1 ASN 113 H -0.01 0.48 -0.17 -0.55 8.53 8.29 2noaA1 ASN 113 HA -0.00 0.09 0.53 -0.75 4.76 4.62 2noaA1 ASN 113 HB2 -0.01 0.02 0.12 -0.04 2.88 2.97 2noaA1 ASN 113 HB3 -0.00 -0.08 0.18 -0.04 2.79 2.84 2noaA1 ASN 113 HD21 -0.03 -0.08 -0.04 -0.04 7.03 6.84 2noaA1 ASN 113 HD22 -0.02 -0.07 -0.04 -0.04 7.74 7.58 2noaA1 GLY 114 H 0.01 0.21 -0.55 -0.55 8.43 7.54 2noaA1 GLY 114 HA2 0.00 0.04 0.74 -0.51 4.01 4.28 2noaA1 GLY 114 HA3 0.00 0.03 0.14 -0.51 4.01 3.67 2noaA1 LYS 115 H 0.02 0.48 0.14 -0.55 8.42 8.50 2noaA1 LYS 115 HA 0.02 0.11 0.84 -0.75 4.32 4.54 2noaA1 LYS 115 HB2 0.04 0.25 0.13 -0.04 1.87 2.25 2noaA1 LYS 115 HB3 0.04 -0.04 0.05 -0.04 1.79 1.80 2noaA1 LYS 115 HG2 0.03 -0.01 0.01 -0.04 1.46 1.45 2noaA1 LYS 115 HG3 0.03 -0.01 -0.01 -0.04 1.46 1.42 2noaA1 LYS 115 HD2 0.06 0.01 -0.05 -0.04 1.69 1.67 2noaA1 LYS 115 HD3 0.05 -0.02 0.02 -0.04 1.68 1.69 2noaA1 LYS 115 HE2 0.03 -0.02 0.00 -0.04 2.99 2.96 2noaA1 LYS 115 HE3 0.06 0.09 0.00 -0.04 2.99 3.10 2noaA1 LEU 116 H 0.03 0.15 0.10 -0.55 8.37 8.09 2noaA1 LEU 116 HA 0.03 0.06 0.19 -0.75 4.35 3.88 2noaA1 LEU 116 HB2 0.02 0.17 -0.38 -0.04 1.64 1.41 2noaA1 LEU 116 HB3 0.03 -0.06 0.05 -0.04 1.64 1.62 2noaA1 LEU 116 HG 0.05 -0.11 -0.19 -0.04 1.64 1.35 2noaA1 LEU 116 HD13 0.03 -0.01 -0.24 -0.04 0.93 0.67 2noaA1 LEU 116 HD23 0.08 0.01 -0.17 -0.04 0.89 0.78 2noaA1 LYS 117 H 0.01 0.04 -0.70 -0.55 8.42 7.21 2noaA1 LYS 117 HA 0.01 0.04 0.50 -0.75 4.32 4.11 2noaA1 ASP 118 H 0.00 0.10 0.13 -0.55 8.40 8.09 2noaA1 ASP 118 HA 0.00 0.05 0.33 -0.75 4.63 4.26 2noaA1 ALA 119 H 0.01 0.30 -0.05 -0.55 8.40 8.10 2noaA1 ALA 119 HA 0.01 0.12 0.48 -0.75 4.34 4.19 2noaA1 ALA 119 HB3 0.03 -0.00 -0.03 -0.04 1.41 1.36 2noaA1 GLU 120 H 0.00 0.07 0.03 -0.55 8.60 8.16 2noaA1 GLU 120 HA 0.00 0.10 0.36 -0.75 4.29 4.00 2noaA1 GLU 120 HB2 -0.01 -0.04 0.10 -0.04 2.09 2.10 2noaA1 GLU 120 HB3 -0.00 0.01 0.04 -0.04 1.99 2.00 2noaA1 GLU 120 HG2 -0.00 0.05 0.03 -0.04 2.34 2.38 2noaA1 GLU 120 HG3 -0.00 -0.02 0.01 -0.04 2.34 2.28 2noaA1 LYS 121 H 0.03 -0.01 -0.14 -0.55 8.42 7.74 2noaA1 LYS 121 HA 0.03 0.27 0.78 -0.75 4.32 4.65 2noaA1 LYS 121 HB2 0.09 -0.08 0.11 -0.04 1.87 1.95 2noaA1 LYS 121 HB3 0.06 0.08 0.04 -0.04 1.79 1.94 2noaA1 LYS 121 HG2 0.02 0.11 -0.12 -0.04 1.46 1.43 2noaA1 LYS 121 HG3 0.02 -0.20 -0.63 -0.04 1.46 0.61 2noaA1 LYS 121 HD2 0.01 -0.06 -0.06 -0.04 1.69 1.54 2noaA1 LYS 121 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.63 2noaA1 LYS 121 HE2 0.04 0.04 -0.03 -0.04 2.99 3.00 2noaA1 LYS 121 HE3 0.02 0.04 -0.03 -0.04 2.99 2.98 2noaA1 PRO 122 HA 0.11 0.22 0.41 -0.51 4.44 4.67 2noaA1 PRO 122 HB2 0.00 -0.00 -0.04 -0.04 2.28 2.20 2noaA1 PRO 122 HB3 0.03 0.01 0.04 -0.04 2.02 2.06 2noaA1 PRO 122 HG2 -0.01 0.01 -0.13 -0.04 2.03 1.86 2noaA1 PRO 122 HG3 0.01 0.07 -0.04 -0.04 2.03 2.02 2noaA1 PRO 122 HD2 0.00 0.20 0.10 -0.04 3.68 3.94 2noaA1 PRO 122 HD3 0.01 0.24 -0.32 -0.04 3.65 3.54 2noaA1 VAL 123 H 0.13 0.71 0.37 -0.55 8.24 8.89 2noaA1 VAL 123 HA -0.27 0.21 0.85 -0.75 4.13 4.17 2noaA1 VAL 123 HB -0.52 -0.07 0.11 -0.04 2.12 1.60 2noaA1 VAL 123 HG13 -1.19 -0.03 -0.20 -0.04 0.97 -0.49 2noaA1 VAL 123 HG23 -0.11 0.04 -0.20 -0.04 0.95 0.64 2noaA1 LEU 124 H -0.35 0.81 0.24 -0.55 8.37 8.53 2noaA1 LEU 124 HA -0.09 0.16 0.89 -0.75 4.35 4.55 2noaA1 LEU 124 HB2 -0.09 0.02 -0.08 -0.04 1.64 1.45 2noaA1 LEU 124 HB3 -0.28 -0.00 0.06 -0.04 1.64 1.38 2noaA1 LEU 124 HG 0.20 -0.07 -0.27 -0.04 1.64 1.47 2noaA1 LEU 124 HD13 0.10 0.02 -0.27 -0.04 0.93 0.73 2noaA1 LEU 124 HD23 0.15 0.01 -0.23 -0.04 0.89 0.79 2noaA1 PHE 125 H 0.13 0.73 0.36 -0.55 8.34 9.00 2noaA1 PHE 125 HA -0.13 0.31 1.01 -0.75 4.62 5.06 2noaA1 PHE 125 HB2 0.00 -0.02 0.15 -0.04 3.15 3.24 2noaA1 PHE 125 HB3 0.01 -0.07 -0.04 -0.04 3.06 2.92 2noaA1 PHE 125 HD2 -0.07 0.08 -0.08 -0.04 7.28 7.17 2noaA1 PHE 125 HE2 -0.45 -0.00 -0.12 -0.04 7.38 6.77 2noaA1 PHE 125 HZ -1.32 0.02 -0.13 -0.04 7.32 5.84 2noaA1 PHE 126 H 0.13 0.77 0.41 -0.55 8.34 9.10 2noaA1 PHE 126 HA 0.08 0.14 0.89 -0.75 4.62 4.97 2noaA1 PHE 126 HB2 0.11 -0.13 0.14 -0.04 3.15 3.22 2noaA1 PHE 126 HB3 0.09 0.24 -0.02 -0.04 3.06 3.34 2noaA1 PHE 126 HD2 0.05 -0.07 -0.19 -0.04 7.28 7.03 2noaA1 PHE 126 HE2 -0.01 0.08 -0.10 -0.04 7.38 7.31 2noaA1 PHE 126 HZ -0.04 0.09 -0.09 -0.04 7.32 7.24 2noaA1 GLU 127 H 0.19 0.71 0.24 -0.55 8.60 9.19 2noaA1 GLU 127 HA 0.20 0.03 0.82 -0.75 4.29 4.58 2noaA1 GLU 127 HB2 0.08 0.04 0.26 -0.04 2.09 2.44 2noaA1 GLU 127 HB3 0.12 -0.11 0.09 -0.04 1.99 2.05 2noaA1 GLU 127 HG2 0.12 -0.03 -0.06 -0.04 2.34 2.33 2noaA1 GLU 127 HG3 0.12 0.14 -0.08 -0.04 2.34 2.48 2noaA1 ARG 128 H 0.25 0.57 0.30 -0.55 8.46 9.03 2noaA1 ARG 128 HA 0.32 0.01 0.32 -0.75 4.34 4.24 2noaA1 ARG 128 HB2 0.23 0.22 0.21 -0.04 1.90 2.51 2noaA1 ARG 128 HB3 0.31 -0.17 0.18 -0.04 1.80 2.08 2noaA1 ARG 128 HG2 0.35 0.06 0.18 -0.04 1.67 2.21 2noaA1 ARG 128 HG3 0.26 -0.05 -0.13 -0.04 1.67 1.71 2noaA1 ARG 128 HD2 0.31 -0.00 -0.03 -0.04 3.22 3.46 2noaA1 ARG 128 HD3 0.55 -0.08 0.02 -0.04 3.22 3.67 2noaA1 SER 129 H 0.30 0.07 0.18 -0.55 8.46 8.47 2noaA1 SER 129 HA 0.10 0.34 0.75 -0.75 4.49 4.93 2noaA1 SER 129 HB2 0.17 0.03 0.09 -0.04 3.95 4.20 2noaA1 SER 129 HB3 0.38 0.18 -0.19 -0.04 3.93 4.26 2noaA1 VAL 130 H -0.19 0.33 0.11 -0.55 8.24 7.94 2noaA1 VAL 130 HA 0.03 0.10 0.56 -0.75 4.13 4.06 2noaA1 VAL 130 HB -0.24 0.03 0.06 -0.04 2.12 1.93 2noaA1 VAL 130 HG13 -0.22 0.04 0.03 -0.04 0.97 0.77 2noaA1 VAL 130 HG23 -0.72 0.03 -0.07 -0.04 0.95 0.16 2noaA1 TYR 131 H -0.22 0.10 -0.28 -0.55 8.29 7.34 2noaA1 TYR 131 HA 0.18 0.15 0.51 -0.75 4.56 4.64 2noaA1 TYR 131 HB2 0.17 -0.01 0.00 -0.04 3.06 3.18 2noaA1 TYR 131 HB3 -0.17 0.08 -0.02 -0.04 2.98 2.83 2noaA1 TYR 131 HD2 0.14 -0.01 -0.04 -0.04 7.15 7.20 2noaA1 TYR 131 HE2 -0.59 0.07 -0.05 -0.04 6.85 6.24 2noaA1 SER 132 H 0.27 0.09 -0.15 -0.55 8.46 8.12 2noaA1 SER 132 HA -0.15 0.09 0.45 -0.75 4.49 4.12 2noaA1 SER 132 HB2 0.41 0.01 0.03 -0.04 3.95 4.36 2noaA1 SER 132 HB3 0.54 0.07 0.06 -0.04 3.93 4.56 2noaA1 ASP 133 H 0.20 0.39 -0.30 -0.55 8.40 8.14 2noaA1 ASP 133 HA 0.30 -0.01 0.36 -0.75 4.63 4.53 2noaA1 ASP 133 HB2 0.23 0.18 0.17 -0.04 2.71 3.24 2noaA1 ASP 133 HB3 0.26 0.01 0.01 -0.04 2.70 2.93 2noaA1 ARG 134 H 0.11 0.41 -0.27 -0.55 8.46 8.16 2noaA1 ARG 134 HA 0.19 0.01 0.38 -0.75 4.34 4.17 2noaA1 ARG 134 HB2 -0.69 0.02 0.07 -0.04 1.90 1.26 2noaA1 ARG 134 HB3 -0.40 0.09 0.17 -0.04 1.80 1.62 2noaA1 ARG 134 HG2 -1.16 0.03 -0.31 -0.04 1.67 0.19 2noaA1 ARG 134 HG3 -0.15 -0.05 -0.04 -0.04 1.67 1.39 2noaA1 ARG 134 HD2 -1.07 -0.00 -0.03 -0.04 3.22 2.07 2noaA1 ARG 134 HD3 -0.64 0.00 -0.03 -0.04 3.22 2.51 2noaA1 TYR 135 H -0.01 0.66 0.04 -0.55 8.29 8.42 2noaA1 TYR 135 HA 0.01 0.13 0.37 -0.75 4.56 4.31 2noaA1 TYR 135 HB2 -0.57 0.06 -0.03 -0.04 3.06 2.48 2noaA1 TYR 135 HB3 -0.34 0.04 -0.03 -0.04 2.98 2.61 2noaA1 TYR 135 HD2 -0.06 0.07 0.03 -0.04 7.15 7.16 2noaA1 TYR 135 HE2 0.25 0.04 0.01 -0.04 6.85 7.12 2noaA1 ILE 136 H -0.06 0.27 -0.13 -0.55 8.25 7.78 2noaA1 ILE 136 HA -0.21 0.21 0.88 -0.75 4.18 4.31 2noaA1 ILE 136 HB -0.30 0.08 0.19 -0.04 1.89 1.81 2noaA1 ILE 136 HG12 -0.22 -0.08 -0.03 -0.04 1.49 1.12 2noaA1 ILE 136 HG13 -0.37 -0.06 -0.04 -0.04 1.21 0.70 2noaA1 ILE 136 HG23 -0.76 -0.01 -0.08 -0.04 0.93 0.03 2noaA1 ILE 136 HD13 -0.14 0.04 -0.34 -0.04 0.88 0.40 2noaA1 PHE 137 H 0.12 0.45 0.10 -0.55 8.34 8.45 2noaA1 PHE 137 HA 0.02 0.06 0.27 -0.75 4.62 4.22 2noaA1 PHE 137 HB2 0.07 0.14 0.21 -0.04 3.15 3.53 2noaA1 PHE 137 HB3 0.09 -0.01 -0.01 -0.04 3.06 3.09 2noaA1 PHE 137 HD2 0.14 0.07 -0.08 -0.04 7.28 7.37 2noaA1 PHE 137 HE2 0.23 -0.02 -0.05 -0.04 7.38 7.49 2noaA1 PHE 137 HZ 0.26 -0.02 -0.05 -0.04 7.32 7.47 2noaA1 ALA 138 H 0.12 0.68 0.16 -0.55 8.40 8.81 2noaA1 ALA 138 HA -0.04 -0.00 0.33 -0.75 4.34 3.88 2noaA1 ALA 138 HB3 -0.17 0.03 0.10 -0.04 1.41 1.32 2noaA1 SER 139 H -0.03 0.40 -0.24 -0.55 8.46 8.04 2noaA1 SER 139 HA -0.86 -0.01 0.37 -0.75 4.49 3.23 2noaA1 SER 139 HB2 0.07 0.12 0.13 -0.04 3.95 4.23 2noaA1 SER 139 HB3 -0.05 0.05 -0.24 -0.04 3.93 3.65 2noaA1 ASN 140 H -0.11 0.51 -0.36 -0.55 8.53 8.03 2noaA1 ASN 140 HA -0.09 0.02 0.49 -0.75 4.76 4.43 2noaA1 ASN 140 HB2 -0.12 0.06 0.07 -0.04 2.88 2.84 2noaA1 ASN 140 HB3 -0.06 0.09 0.12 -0.04 2.79 2.90 2noaA1 ASN 140 HD21 -0.02 -0.03 -0.03 -0.04 7.03 6.91 2noaA1 ASN 140 HD22 -0.05 0.03 0.01 -0.04 7.74 7.69 2noaA1 LEU 141 H -0.04 0.49 -0.19 -0.55 8.37 8.08 2noaA1 LEU 141 HA 0.01 0.04 0.42 -0.75 4.35 4.08 2noaA1 LEU 141 HB2 -0.02 0.14 0.11 -0.04 1.64 1.83 2noaA1 LEU 141 HB3 0.02 -0.10 -0.11 -0.04 1.64 1.41 2noaA1 LEU 141 HG 0.11 0.16 0.05 -0.04 1.64 1.91 2noaA1 LEU 141 HD13 0.09 -0.04 -0.09 -0.04 0.93 0.86 2noaA1 LEU 141 HD23 0.13 -0.01 -0.05 -0.04 0.89 0.92 2noaA1 TYR 142 H -0.24 0.63 -0.06 -0.55 8.29 8.06 2noaA1 TYR 142 HA -0.25 -0.03 0.56 -0.75 4.56 4.10 2noaA1 TYR 142 HB2 -1.02 -0.07 0.06 -0.04 3.06 1.98 2noaA1 TYR 142 HB3 -1.15 0.15 0.16 -0.04 2.98 2.09 2noaA1 TYR 142 HD2 -0.43 0.06 -0.10 -0.04 7.15 6.65 2noaA1 TYR 142 HE2 0.00 -0.06 -0.13 -0.04 6.85 6.62 2noaA1 GLU 143 H -0.25 0.62 -0.11 -0.55 8.60 8.31 2noaA1 GLU 143 HA -0.42 0.03 0.46 -0.75 4.29 3.61 2noaA1 GLU 143 HB2 -0.12 0.09 0.15 -0.04 2.09 2.17 2noaA1 GLU 143 HB3 -0.11 -0.05 0.07 -0.04 1.99 1.86 2noaA1 GLU 143 HG2 -0.10 -0.05 0.04 -0.04 2.34 2.20 2noaA1 GLU 143 HG3 -0.12 0.06 0.06 -0.04 2.34 2.31 2noaA1 SER 144 H -0.13 0.29 -0.46 -0.55 8.46 7.61 2noaA1 SER 144 HA -0.07 0.12 0.70 -0.75 4.49 4.49 2noaA1 SER 144 HB2 0.01 -0.06 0.13 -0.04 3.95 3.99 2noaA1 SER 144 HB3 -0.00 0.00 0.06 -0.04 3.93 3.95 2noaA1 GLU 145 H -0.22 0.43 -0.45 -0.55 8.60 7.80 2noaA1 GLU 145 HA -0.15 0.11 0.33 -0.75 4.29 3.83 2noaA1 GLU 145 HB2 -0.06 0.18 0.07 -0.04 2.09 2.24 2noaA1 GLU 145 HB3 -0.06 -0.09 0.20 -0.04 1.99 1.99 2noaA1 GLU 145 HG2 -0.16 0.04 0.02 -0.04 2.34 2.20 2noaA1 GLU 145 HG3 -0.11 0.04 -0.26 -0.04 2.34 1.96 2noaA1 SER 146 H -0.06 0.63 -0.08 -0.55 8.46 8.41 2noaA1 SER 146 HA -0.01 0.13 0.78 -0.75 4.49 4.63 2noaA1 SER 146 HB2 0.01 0.01 0.02 -0.04 3.95 3.95 2noaA1 SER 146 HB3 0.02 -0.05 -0.18 -0.04 3.93 3.68 2noaA1 MET 147 H 0.00 0.28 -0.08 -0.55 8.47 8.13 2noaA1 MET 147 HA 0.09 0.10 0.67 -0.75 4.52 4.63 2noaA1 MET 147 HB2 0.14 -0.01 -0.05 -0.04 2.15 2.19 2noaA1 MET 147 HB3 0.26 -0.00 -0.08 -0.04 2.03 2.16 2noaA1 MET 147 HG2 0.19 -0.03 -0.06 -0.04 2.63 2.69 2noaA1 MET 147 HG3 0.09 -0.01 -0.32 -0.04 2.56 2.28 2noaA1 MET 147 HE3 -0.02 -0.00 -0.07 -0.04 2.10 1.96 2noaA1 ASN 148 H 0.07 0.08 0.08 -0.55 8.53 8.22 2noaA1 ASN 148 HA 0.11 0.30 0.73 -0.75 4.76 5.14 2noaA1 ASN 148 HB2 0.04 -0.02 0.20 -0.04 2.88 3.06 2noaA1 ASN 148 HB3 0.02 0.17 0.07 -0.04 2.79 3.01 2noaA1 ASN 148 HD21 -0.05 0.03 0.04 -0.04 7.03 7.01 2noaA1 ASN 148 HD22 -0.02 0.12 0.05 -0.04 7.74 7.85 2noaA1 GLU 149 H 0.14 0.23 0.16 -0.55 8.60 8.58 2noaA1 GLU 149 HA 0.31 0.14 0.34 -0.75 4.29 4.32 2noaA1 GLU 149 HB2 0.09 -0.03 0.13 -0.04 2.09 2.24 2noaA1 GLU 149 HB3 0.12 0.06 0.02 -0.04 1.99 2.15 2noaA1 GLU 149 HG2 0.16 -0.02 0.12 -0.04 2.34 2.56 2noaA1 GLU 149 HG3 0.11 0.06 0.06 -0.04 2.34 2.53 2noaA1 THR 150 H 0.05 0.11 -0.09 -0.55 8.28 7.80 2noaA1 THR 150 HA 0.00 0.12 0.43 -0.75 4.39 4.19 2noaA1 THR 150 HB -0.05 -0.03 0.07 -0.04 4.32 4.27 2noaA1 THR 150 HG23 -0.08 0.03 -0.05 -0.04 1.22 1.08 2noaA1 GLU 151 H 0.02 0.06 -0.27 -0.55 8.60 7.86 2noaA1 GLU 151 HA -0.31 0.08 0.35 -0.75 4.29 3.66 2noaA1 GLU 151 HB2 0.10 0.01 0.13 -0.04 2.09 2.29 2noaA1 GLU 151 HB3 0.17 0.00 0.01 -0.04 1.99 2.13 2noaA1 GLU 151 HG2 -0.48 0.04 0.04 -0.04 2.34 1.90 2noaA1 GLU 151 HG3 -0.17 -0.04 0.05 -0.04 2.34 2.13 2noaA1 TRP 152 H 0.29 0.56 -0.22 -0.55 7.97 8.05 2noaA1 TRP 152 HA 0.08 0.00 0.38 -0.75 4.62 4.33 2noaA1 TRP 152 HB2 -0.11 0.02 -0.03 -0.04 3.23 3.07 2noaA1 TRP 152 HB3 -0.28 0.07 0.06 -0.04 3.23 3.03 2noaA1 TRP 152 HD1 -0.97 0.01 -0.08 -0.04 7.22 6.15 2noaA1 TRP 152 HE1 -0.33 0.03 -0.05 -0.04 10.20 9.81 2noaA1 TRP 152 HE3 -0.05 -0.04 -0.03 -0.04 7.59 7.43 2noaA1 TRP 152 HZ2 -0.10 0.04 -0.03 -0.04 7.44 7.31 2noaA1 TRP 152 HZ3 -0.22 -0.06 -0.12 -0.04 7.13 6.69 2noaA1 TRP 152 HH2 -0.17 0.15 -0.03 -0.04 7.19 7.10 2noaA1 THR 153 H 0.07 0.61 -0.12 -0.55 8.28 8.28 2noaA1 THR 153 HA -0.22 0.03 0.52 -0.75 4.39 3.96 2noaA1 THR 153 HB -0.01 0.02 0.18 -0.04 4.32 4.47 2noaA1 THR 153 HG23 -0.04 -0.01 -0.09 -0.04 1.22 1.04 2noaA1 ILE 154 H 0.02 0.66 -0.02 -0.55 8.25 8.36 2noaA1 ILE 154 HA 0.06 0.02 0.49 -0.75 4.18 3.99 2noaA1 ILE 154 HB 0.01 0.07 0.18 -0.04 1.89 2.11 2noaA1 ILE 154 HG12 -0.02 -0.02 0.04 -0.04 1.49 1.45 2noaA1 ILE 154 HG13 -0.04 0.07 0.11 -0.04 1.21 1.31 2noaA1 ILE 154 HG23 0.19 -0.01 -0.10 -0.04 0.93 0.97 2noaA1 ILE 154 HD13 -0.16 -0.03 -0.05 -0.04 0.88 0.59 2noaA1 TYR 155 H 0.41 0.61 -0.12 -0.55 8.29 8.64 2noaA1 TYR 155 HA 0.34 -0.01 0.36 -0.75 4.56 4.50 2noaA1 TYR 155 HB2 0.41 0.00 0.11 -0.04 3.06 3.54 2noaA1 TYR 155 HB3 0.22 0.10 0.15 -0.04 2.98 3.41 2noaA1 TYR 155 HD2 -0.10 0.04 -0.12 -0.04 7.15 6.93 2noaA1 TYR 155 HE2 0.09 0.04 -0.20 -0.04 6.85 6.74 2noaA1 GLN 156 H -0.17 0.62 -0.10 -0.55 8.47 8.28 2noaA1 GLN 156 HA -0.30 -0.04 0.39 -0.75 4.36 3.67 2noaA1 GLN 156 HB2 -0.46 0.14 0.17 -0.04 2.15 1.96 2noaA1 GLN 156 HB3 -0.36 -0.04 -0.01 -0.04 2.02 1.57 2noaA1 GLN 156 HG2 -0.87 -0.07 0.02 -0.04 2.40 1.44 2noaA1 GLN 156 HG3 -1.68 0.04 0.07 -0.04 2.39 0.79 2noaA1 GLN 156 HE21 -1.00 -0.04 -0.11 -0.04 6.97 5.77 2noaA1 GLN 156 HE22 -1.66 0.24 -0.30 -0.04 7.69 5.93 2noaA1 ASP 157 H -0.03 0.53 -0.26 -0.55 8.40 8.09 2noaA1 ASP 157 HA 0.01 0.01 0.48 -0.75 4.63 4.37 2noaA1 ASP 157 HB2 -0.01 0.15 0.15 -0.04 2.71 2.96 2noaA1 ASP 157 HB3 0.07 0.08 0.18 -0.04 2.70 2.98 2noaA1 TRP 158 H 0.25 0.66 0.01 -0.55 7.97 8.35 2noaA1 TRP 158 HA 0.07 0.02 0.51 -0.75 4.62 4.45 2noaA1 TRP 158 HB2 0.01 0.00 0.12 -0.04 3.23 3.32 2noaA1 TRP 158 HB3 -0.08 0.09 0.20 -0.04 3.23 3.40 2noaA1 TRP 158 HD1 0.04 0.01 0.04 -0.04 7.22 7.26 2noaA1 TRP 158 HE1 0.10 0.01 -0.01 -0.04 10.20 10.26 2noaA1 TRP 158 HE3 -0.39 0.07 0.03 -0.04 7.59 7.26 2noaA1 TRP 158 HZ2 0.02 -0.00 -0.00 -0.04 7.44 7.42 2noaA1 TRP 158 HZ3 -0.07 -0.01 0.04 -0.04 7.13 7.04 2noaA1 TRP 158 HH2 -0.04 -0.10 0.08 -0.04 7.19 7.09 2noaA1 HIS 159 H 0.01 0.69 -0.03 -0.55 8.41 8.53 2noaA1 HIS 159 HA -0.64 -0.02 0.40 -0.75 4.63 3.62 2noaA1 HIS 159 HB2 -0.62 0.05 0.10 -0.04 3.26 2.76 2noaA1 HIS 159 HB3 -0.26 0.07 0.13 -0.04 3.20 3.10 2noaA1 HIS 159 HD2 -0.11 -0.03 0.00 -0.04 6.97 6.78 2noaA1 HIS 159 HE1 0.12 -0.05 -0.14 -0.04 7.75 7.64 2noaA1 ASP 160 H 0.05 0.68 -0.08 -0.55 8.40 8.50 2noaA1 ASP 160 HA 0.17 -0.03 0.48 -0.75 4.63 4.50 2noaA1 ASP 160 HB2 0.04 0.15 0.22 -0.04 2.71 3.09 2noaA1 ASP 160 HB3 0.04 -0.03 -0.04 -0.04 2.70 2.62 2noaA1 TRP 161 H 0.16 0.53 -0.17 -0.55 7.97 7.95 2noaA1 TRP 161 HA -0.08 0.02 0.46 -0.75 4.62 4.27 2noaA1 TRP 161 HB2 -0.04 0.05 0.15 -0.04 3.23 3.35 2noaA1 TRP 161 HB3 -0.10 0.07 0.20 -0.04 3.23 3.36 2noaA1 TRP 161 HD1 -0.04 -0.00 0.03 -0.04 7.22 7.16 2noaA1 TRP 161 HE1 -0.05 0.00 -0.01 -0.04 10.20 10.11 2noaA1 TRP 161 HE3 -0.12 0.04 -0.08 -0.04 7.59 7.39 2noaA1 TRP 161 HZ2 -0.05 0.01 -0.02 -0.04 7.44 7.33 2noaA1 TRP 161 HZ3 -0.01 -0.01 -0.03 -0.04 7.13 7.03 2noaA1 TRP 161 HH2 -0.04 0.00 -0.02 -0.04 7.19 7.09 2noaA1 MET 162 H -0.16 0.60 -0.01 -0.55 8.47 8.35 2noaA1 MET 162 HA -0.60 0.01 0.43 -0.75 4.52 3.61 2noaA1 MET 162 HB2 -0.57 0.08 0.14 -0.04 2.15 1.76 2noaA1 MET 162 HB3 -0.20 -0.05 0.01 -0.04 2.03 1.75 2noaA1 MET 162 HG2 -0.04 -0.04 0.05 -0.04 2.63 2.56 2noaA1 MET 162 HG3 -0.85 0.19 0.06 -0.04 2.56 1.92 2noaA1 MET 162 HE3 -1.60 -0.01 -0.10 -0.04 2.10 0.35 2noaA1 ASN 163 H -0.20 0.50 -0.18 -0.55 8.53 8.11 2noaA1 ASN 163 HA -0.04 0.02 0.60 -0.75 4.76 4.59 2noaA1 ASN 163 HB2 0.21 0.11 0.12 -0.04 2.88 3.28 2noaA1 ASN 163 HB3 0.18 -0.01 -0.03 -0.04 2.79 2.89 2noaA1 ASN 163 HD21 -0.69 -0.14 -0.05 -0.04 7.03 6.11 2noaA1 ASN 163 HD22 -0.48 0.46 0.07 -0.04 7.74 7.75 2noaA1 ASN 164 H -0.14 0.54 -0.06 -0.55 8.53 8.32 2noaA1 ASN 164 HA -0.08 -0.01 0.52 -0.75 4.76 4.44 2noaA1 ASN 164 HB2 -0.34 0.17 0.24 -0.04 2.88 2.92 2noaA1 ASN 164 HB3 -0.22 -0.05 0.03 -0.04 2.79 2.50 2noaA1 ASN 164 HD21 0.01 -0.08 -0.02 -0.04 7.03 6.90 2noaA1 ASN 164 HD22 -0.00 -0.03 -0.03 -0.04 7.74 7.64 2noaA1 GLN 165 H -0.69 0.39 -0.30 -0.55 8.47 7.33 2noaA1 GLN 165 HA -0.58 -0.00 0.25 -0.75 4.36 3.27 2noaA1 GLN 165 HB2 -1.35 0.16 0.21 -0.04 2.15 1.13 2noaA1 GLN 165 HB3 -1.11 -0.05 0.02 -0.04 2.02 0.84 2noaA1 GLN 165 HG2 -2.01 0.25 0.04 -0.04 2.40 0.63 2noaA1 GLN 165 HG3 -2.02 -0.08 -0.01 -0.04 2.39 0.24 2noaA1 GLN 165 HE21 -0.30 -0.03 -0.03 -0.04 6.97 6.57 2noaA1 GLN 165 HE22 -0.82 0.01 -0.07 -0.04 7.69 6.78 2noaA1 PHE 166 H -0.49 0.33 -0.10 -0.55 8.34 7.52 2noaA1 PHE 166 HA -0.13 0.09 0.41 -0.75 4.62 4.23 2noaA1 PHE 166 HB2 -0.15 0.06 0.06 -0.04 3.15 3.08 2noaA1 PHE 166 HB3 -0.11 -0.10 0.10 -0.04 3.06 2.91 2noaA1 PHE 166 HD2 -0.17 0.04 -0.00 -0.04 7.28 7.10 2noaA1 PHE 166 HE2 -0.16 -0.05 -0.02 -0.04 7.38 7.10 2noaA1 PHE 166 HZ -0.10 -0.04 -0.02 -0.04 7.32 7.12 2noaA1 GLY 167 H -0.11 0.34 -0.52 -0.55 8.43 7.60 2noaA1 GLY 167 HA2 -0.03 0.05 0.34 -0.51 4.01 3.86 2noaA1 GLY 167 HA3 -0.03 -0.01 0.46 -0.51 4.01 3.92 2noaA1 GLN 168 H -0.02 0.16 0.25 -0.55 8.47 8.32 2noaA1 GLN 168 HA -0.06 0.06 0.41 -0.75 4.36 4.02 2noaA1 GLN 168 HB2 -0.04 0.04 0.12 -0.04 2.15 2.23 2noaA1 GLN 168 HB3 -0.07 0.09 0.14 -0.04 2.02 2.13 2noaA1 GLN 168 HG2 -0.11 -0.03 -0.03 -0.04 2.40 2.19 2noaA1 GLN 168 HG3 -0.05 -0.06 0.02 -0.04 2.39 2.26 2noaA1 GLN 168 HE21 -0.06 0.02 0.00 -0.04 6.97 6.89 2noaA1 GLN 168 HE22 -0.08 -0.06 -0.01 -0.04 7.69 7.50 2noaA1 SER 169 H 0.03 0.54 -0.29 -0.55 8.46 8.20 2noaA1 SER 169 HA -0.00 0.10 0.27 -0.75 4.49 4.10 2noaA1 SER 169 HB2 0.05 -0.10 0.10 -0.04 3.95 3.97 2noaA1 SER 169 HB3 -0.05 -0.02 -0.04 -0.04 3.93 3.77 2noaA1 LEU 170 H -0.00 0.07 -0.17 -0.55 8.37 7.73 2noaA1 LEU 170 HA 0.10 0.21 0.51 -0.75 4.35 4.41 2noaA1 LEU 170 HB2 -0.06 -0.01 -0.03 -0.04 1.64 1.50 2noaA1 LEU 170 HB3 0.01 -0.11 0.07 -0.04 1.64 1.56 2noaA1 LEU 170 HG -0.22 0.01 -0.06 -0.04 1.64 1.32 2noaA1 LEU 170 HD13 -0.31 -0.03 -0.01 -0.04 0.93 0.55 2noaA1 LEU 170 HD23 -0.10 0.03 -0.18 -0.04 0.89 0.60 2noaA1 GLU 171 H -0.00 0.34 -0.47 -0.55 8.60 7.92 2noaA1 GLU 171 HA 0.18 -0.16 0.34 -0.75 4.29 3.89 2noaA1 GLU 171 HB2 -0.15 0.27 0.10 -0.04 2.09 2.27 2noaA1 GLU 171 HB3 -0.41 0.05 -0.04 -0.04 1.99 1.54 2noaA1 GLU 171 HG2 -0.28 -0.12 -0.01 -0.04 2.34 1.90 2noaA1 GLU 171 HG3 -0.10 0.03 0.01 -0.04 2.34 2.24 2noaA1 LEU 172 H 0.45 -0.04 0.17 -0.55 8.37 8.40 2noaA1 LEU 172 HA 0.07 0.16 0.65 -0.75 4.35 4.47 2noaA1 LEU 172 HB2 0.31 -0.05 0.07 -0.04 1.64 1.93 2noaA1 LEU 172 HB3 0.15 0.03 0.06 -0.04 1.64 1.85 2noaA1 LEU 172 HG 0.51 -0.03 0.06 -0.04 1.64 2.14 2noaA1 LEU 172 HD13 0.41 -0.05 -0.03 -0.04 0.93 1.22 2noaA1 LEU 172 HD23 0.23 0.02 -0.13 -0.04 0.89 0.97 2noaA1 ASP 173 H -0.04 0.58 0.42 -0.55 8.40 8.82 2noaA1 ASP 173 HA 0.01 0.14 0.82 -0.75 4.63 4.84 2noaA1 ASP 173 HB2 -0.13 0.03 0.14 -0.04 2.71 2.71 2noaA1 ASP 173 HB3 -0.10 -0.00 0.17 -0.04 2.70 2.73 2noaA1 GLY 174 H 0.04 0.14 0.13 -0.55 8.43 8.20 2noaA1 GLY 174 HA2 0.13 0.28 0.64 -0.51 4.01 4.55 2noaA1 GLY 174 HA3 0.05 0.03 0.13 -0.51 4.01 3.71 2noaA1 ILE 175 H 0.24 0.72 0.32 -0.55 8.25 8.97 2noaA1 ILE 175 HA 0.10 0.13 0.98 -0.75 4.18 4.63 2noaA1 ILE 175 HB -0.12 0.12 0.07 -0.04 1.89 1.92 2noaA1 ILE 175 HG12 0.08 -0.06 -0.06 -0.04 1.49 1.41 2noaA1 ILE 175 HG13 0.01 0.05 -0.35 -0.04 1.21 0.88 2noaA1 ILE 175 HG23 -0.21 -0.04 -0.21 -0.04 0.93 0.43 2noaA1 ILE 175 HD13 -0.27 -0.01 -0.11 -0.04 0.88 0.45 2noaA1 ILE 176 H 0.10 0.77 0.31 -0.55 8.25 8.89 2noaA1 ILE 176 HA -0.14 0.26 1.04 -0.75 4.18 4.58 2noaA1 ILE 176 HB 0.13 -0.07 0.12 -0.04 1.89 2.03 2noaA1 ILE 176 HG12 -0.12 0.05 -0.07 -0.04 1.49 1.31 2noaA1 ILE 176 HG13 0.20 -0.03 -0.31 -0.04 1.21 1.03 2noaA1 ILE 176 HG23 0.01 -0.02 -0.22 -0.04 0.93 0.65 2noaA1 ILE 176 HD13 0.23 0.00 -0.13 -0.04 0.88 0.94 2noaA1 TYR 177 H -0.02 1.00 0.29 -0.55 8.29 9.01 2noaA1 TYR 177 HA -0.05 0.15 0.90 -0.75 4.56 4.82 2noaA1 TYR 177 HB2 -0.16 0.01 -0.07 -0.04 3.06 2.79 2noaA1 TYR 177 HB3 -0.15 0.08 0.11 -0.04 2.98 2.98 2noaA1 TYR 177 HD2 -0.08 0.15 -0.20 -0.04 7.15 6.98 2noaA1 TYR 177 HE2 -0.14 -0.06 -0.13 -0.04 6.85 6.49 2noaA1 LEU 178 H 0.10 0.64 0.27 -0.55 8.37 8.83 2noaA1 LEU 178 HA -0.25 0.19 0.81 -0.75 4.35 4.35 2noaA1 LEU 178 HB2 -0.01 -0.10 0.07 -0.04 1.64 1.56 2noaA1 LEU 178 HB3 -0.13 0.02 -0.12 -0.04 1.64 1.38 2noaA1 LEU 178 HG 0.04 0.05 -0.10 -0.04 1.64 1.60 2noaA1 LEU 178 HD13 0.03 -0.04 -0.26 -0.04 0.93 0.62 2noaA1 LEU 178 HD23 -0.26 0.01 -0.24 -0.04 0.89 0.35 2noaA1 GLN 179 H -0.41 0.82 0.28 -0.55 8.47 8.62 2noaA1 GLN 179 HA -0.44 0.04 0.64 -0.75 4.36 3.84 2noaA1 GLN 179 HB2 -0.94 0.06 -0.09 -0.04 2.15 1.14 2noaA1 GLN 179 HB3 -0.33 -0.03 0.03 -0.04 2.02 1.65 2noaA1 GLN 179 HG2 -0.07 -0.04 -0.24 -0.04 2.40 2.01 2noaA1 GLN 179 HG3 -0.21 0.00 -0.07 -0.04 2.39 2.07 2noaA1 GLN 179 HE21 -0.02 0.05 -0.07 -0.04 6.97 6.88 2noaA1 GLN 179 HE22 0.04 -0.02 -0.08 -0.04 7.69 7.59 2noaA1 ALA 180 H -0.04 0.28 0.23 -0.55 8.40 8.33 2noaA1 ALA 180 HA -0.06 0.05 0.69 -0.75 4.34 4.27 2noaA1 ALA 180 HB3 -0.02 0.03 -0.09 -0.04 1.41 1.28 2noaA1 THR 181 H -0.05 0.12 0.13 -0.55 8.28 7.93 2noaA1 THR 181 HA -0.27 0.21 0.58 -0.75 4.39 4.15 2noaA1 THR 181 HB -0.12 0.04 0.13 -0.04 4.32 4.33 2noaA1 THR 181 HG23 -0.05 0.04 0.05 -0.04 1.22 1.22 2noaA1 PRO 182 HA -0.07 0.10 0.40 -0.51 4.44 4.36 2noaA1 PRO 182 HB2 -0.10 0.03 0.01 -0.04 2.28 2.18 2noaA1 PRO 182 HB3 -0.11 0.03 -0.11 -0.04 2.02 1.80 2noaA1 PRO 182 HG2 -0.24 0.08 0.08 -0.04 2.03 1.91 2noaA1 PRO 182 HG3 -0.32 0.11 0.05 -0.04 2.03 1.82 2noaA1 PRO 182 HD2 -0.29 0.09 0.23 -0.04 3.68 3.67 2noaA1 PRO 182 HD3 -0.95 0.21 0.24 -0.04 3.65 3.11 2noaA1 GLU 183 H -0.07 0.14 -0.17 -0.55 8.60 7.96 2noaA1 GLU 183 HA -0.01 0.10 0.44 -0.75 4.29 4.07 2noaA1 GLU 183 HB2 -0.04 -0.05 0.02 -0.04 2.09 1.99 2noaA1 GLU 183 HB3 -0.02 0.08 -0.09 -0.04 1.99 1.92 2noaA1 GLU 183 HG2 -0.03 0.08 0.01 -0.04 2.34 2.36 2noaA1 GLU 183 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 2noaA1 THR 184 H -0.02 0.04 -0.28 -0.55 8.28 7.47 2noaA1 THR 184 HA 0.06 0.10 0.54 -0.75 4.39 4.34 2noaA1 THR 184 HB -0.00 0.05 0.12 -0.04 4.32 4.44 2noaA1 THR 184 HG23 0.04 0.04 -0.09 -0.04 1.22 1.17 2noaA1 CYS 185 H 0.01 0.51 -0.14 -0.55 8.50 8.33 2noaA1 CYS 185 HA 0.05 0.11 0.26 -0.75 4.58 4.25 2noaA1 CYS 185 HB2 0.02 -0.00 0.10 -0.04 2.97 3.04 2noaA1 CYS 185 HB3 0.06 0.17 -0.04 -0.04 2.97 3.12 2noaA1 LEU 186 H 0.04 0.62 -0.13 -0.55 8.37 8.34 2noaA1 LEU 186 HA 0.06 0.03 0.42 -0.75 4.35 4.10 2noaA1 LEU 186 HB2 0.03 -0.02 0.08 -0.04 1.64 1.69 2noaA1 LEU 186 HB3 0.04 0.09 0.11 -0.04 1.64 1.84 2noaA1 LEU 186 HG 0.04 0.03 -0.14 -0.04 1.64 1.53 2noaA1 LEU 186 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.89 2noaA1 LEU 186 HD23 0.01 -0.03 0.00 -0.04 0.89 0.83 2noaA1 HIS 187 H 0.15 0.43 -0.22 -0.55 8.41 8.22 2noaA1 HIS 187 HA 0.06 0.02 0.51 -0.75 4.63 4.47 2noaA1 HIS 187 HB2 0.01 0.02 0.16 -0.04 3.26 3.42 2noaA1 HIS 187 HB3 0.03 0.10 0.22 -0.04 3.20 3.51 2noaA1 HIS 187 HD2 0.04 0.01 -0.03 -0.04 6.97 6.95 2noaA1 HIS 187 HE1 0.09 0.01 -0.00 -0.04 7.75 7.81 2noaA1 ARG 188 H 0.08 0.66 -0.05 -0.55 8.46 8.61 2noaA1 ARG 188 HA -0.09 -0.03 0.43 -0.75 4.34 3.90 2noaA1 ARG 188 HB2 0.05 0.15 0.16 -0.04 1.90 2.22 2noaA1 ARG 188 HB3 0.02 -0.13 0.08 -0.04 1.80 1.74 2noaA1 ARG 188 HG2 0.03 -0.09 0.00 -0.04 1.67 1.56 2noaA1 ARG 188 HG3 0.08 0.10 0.06 -0.04 1.67 1.86 2noaA1 ARG 188 HD2 0.06 0.10 -0.06 -0.04 3.22 3.28 2noaA1 ARG 188 HD3 0.06 -0.11 -0.08 -0.04 3.22 3.05 2noaA1 ILE 189 H 0.05 0.71 -0.14 -0.55 8.25 8.33 2noaA1 ILE 189 HA 0.04 -0.11 0.50 -0.75 4.18 3.86 2noaA1 ILE 189 HB 0.07 0.24 0.14 -0.04 1.89 2.29 2noaA1 ILE 189 HG12 0.07 -0.16 -0.06 -0.04 1.49 1.30 2noaA1 ILE 189 HG13 0.07 0.14 -0.07 -0.04 1.21 1.31 2noaA1 ILE 189 HG23 0.04 0.01 -0.24 -0.04 0.93 0.70 2noaA1 ILE 189 HD13 0.08 -0.02 -0.09 -0.04 0.88 0.81 2noaA1 TYR 190 H 0.13 0.46 -0.18 -0.55 8.29 8.15 2noaA1 TYR 190 HA -0.02 0.02 0.47 -0.75 4.56 4.28 2noaA1 TYR 190 HB2 -0.00 0.00 0.12 -0.04 3.06 3.13 2noaA1 TYR 190 HB3 -0.05 0.16 0.24 -0.04 2.98 3.29 2noaA1 TYR 190 HD2 -0.07 0.02 -0.02 -0.04 7.15 7.04 2noaA1 TYR 190 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.77 2noaA1 LEU 191 H -0.07 0.49 -0.05 -0.55 8.37 8.19 2noaA1 LEU 191 HA -0.29 0.02 0.36 -0.75 4.35 3.69 2noaA1 LEU 191 HB2 -0.11 0.08 0.14 -0.04 1.64 1.71 2noaA1 LEU 191 HB3 -0.11 -0.05 -0.03 -0.04 1.64 1.41 2noaA1 LEU 191 HG -0.47 0.16 -0.07 -0.04 1.64 1.21 2noaA1 LEU 191 HD13 -0.07 -0.03 -0.03 -0.04 0.93 0.75 2noaA1 LEU 191 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.73 2noaA1 ARG 192 H -0.07 0.48 -0.22 -0.55 8.46 8.09 2noaA1 ARG 192 HA -0.06 0.03 0.39 -0.75 4.34 3.95 2noaA1 ARG 192 HB2 -0.02 -0.02 0.08 -0.04 1.90 1.91 2noaA1 ARG 192 HB3 -0.01 0.02 0.13 -0.04 1.80 1.90 2noaA1 ARG 192 HG2 -0.01 -0.08 -0.20 -0.04 1.67 1.34 2noaA1 ARG 192 HG3 -0.02 0.04 0.03 -0.04 1.67 1.67 2noaA1 ARG 192 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 2noaA1 ARG 192 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 2noaA1 GLY 193 H -0.07 0.53 -0.19 -0.55 8.43 8.15 2noaA1 GLY 193 HA2 -0.07 0.06 0.23 -0.51 4.01 3.73 2noaA1 GLY 193 HA3 -0.10 0.07 0.26 -0.51 4.01 3.74 2noaA1 ARG 194 H -0.00 0.06 -0.21 -0.55 8.46 7.75 2noaA1 ARG 194 HA 0.01 0.08 0.65 -0.75 4.34 4.32 2noaA1 ARG 194 HB2 0.03 0.07 0.05 -0.04 1.90 2.00 2noaA1 ARG 194 HB3 0.04 -0.03 0.08 -0.04 1.80 1.85 2noaA1 ARG 194 HG2 0.07 -0.19 -0.12 -0.04 1.67 1.39 2noaA1 ARG 194 HG3 0.04 0.07 0.03 -0.04 1.67 1.77 2noaA1 ARG 194 HD2 0.10 -0.01 -0.05 -0.04 3.22 3.22 2noaA1 ARG 194 HD3 0.11 -0.01 -0.06 -0.04 3.22 3.22 2noaA1 ASN 195 H 0.02 0.18 0.18 -0.55 8.53 8.36 2noaA1 ASN 195 HA 0.01 0.15 0.24 -0.75 4.76 4.41 2noaA1 ASN 195 HB2 0.01 0.01 0.19 -0.04 2.88 3.06 2noaA1 ASN 195 HB3 0.02 -0.01 -0.04 -0.04 2.79 2.72 2noaA1 ASN 195 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 2noaA1 ASN 195 HD22 0.01 -0.04 -0.06 -0.04 7.74 7.62 2noaA1 GLU 196 H 0.06 0.07 -0.17 -0.55 8.60 8.01 2noaA1 GLU 196 HA 0.06 0.19 0.47 -0.75 4.29 4.25 2noaA1 GLU 196 HB2 0.26 0.04 -0.04 -0.04 2.09 2.31 2noaA1 GLU 196 HB3 0.10 0.02 0.04 -0.04 1.99 2.11 2noaA1 GLU 196 HG2 0.16 0.02 -0.08 -0.04 2.34 2.39 2noaA1 GLU 196 HG3 0.12 -0.09 -0.07 -0.04 2.34 2.26 2noaA1 GLU 197 H 0.03 0.40 -0.55 -0.55 8.60 7.94 2noaA1 GLU 197 HA -0.19 0.12 0.49 -0.75 4.29 3.96 2noaA1 GLU 197 HB2 0.04 0.17 0.00 -0.04 2.09 2.26 2noaA1 GLU 197 HB3 0.02 -0.00 0.04 -0.04 1.99 2.00 2noaA1 GLU 197 HG2 0.11 0.01 -0.08 -0.04 2.34 2.35 2noaA1 GLU 197 HG3 0.16 -0.10 -0.19 -0.04 2.34 2.16 2noaA1 GLN 198 H -0.01 0.35 -0.30 -0.55 8.47 7.96 2noaA1 GLN 198 HA 0.02 0.08 0.15 -0.75 4.36 3.85 2noaA1 GLN 198 HB2 0.01 0.07 0.08 -0.04 2.15 2.27 2noaA1 GLN 198 HB3 0.03 -0.01 0.05 -0.04 2.02 2.04 2noaA1 GLN 198 HG2 0.01 0.10 -0.06 -0.04 2.40 2.41 2noaA1 GLN 198 HG3 0.02 -0.01 -0.05 -0.04 2.39 2.31 2noaA1 GLN 198 HE21 0.01 0.21 -0.12 -0.04 6.97 7.03 2noaA1 GLN 198 HE22 0.01 0.48 -0.17 -0.04 7.69 7.97 2noaA1 GLY 199 H -0.08 0.11 -0.33 -0.55 8.43 7.58 2noaA1 GLY 199 HA2 -0.03 0.14 0.55 -0.51 4.01 4.16 2noaA1 GLY 199 HA3 -0.06 -0.00 0.24 -0.51 4.01 3.67 2noaA1 ILE 200 H -0.12 0.43 -0.37 -0.55 8.25 7.65 2noaA1 ILE 200 HA -0.18 0.08 0.48 -0.75 4.18 3.80 2noaA1 ILE 200 HB -0.06 0.14 0.12 -0.04 1.89 2.05 2noaA1 ILE 200 HG12 -0.56 -0.00 0.00 -0.04 1.49 0.89 2noaA1 ILE 200 HG13 -0.52 -0.00 -0.01 -0.04 1.21 0.64 2noaA1 ILE 200 HG23 0.12 -0.05 -0.17 -0.04 0.93 0.80 2noaA1 ILE 200 HD13 -0.23 -0.03 -0.01 -0.04 0.88 0.57 2noaA1 PRO 201 HA 0.01 0.19 0.63 -0.51 4.44 4.75 2noaA1 PRO 201 HB2 0.03 -0.17 0.06 -0.04 2.28 2.16 2noaA1 PRO 201 HB3 -0.00 0.18 0.13 -0.04 2.02 2.29 2noaA1 PRO 201 HG2 0.09 -0.32 0.10 -0.04 2.03 1.85 2noaA1 PRO 201 HG3 0.00 0.15 0.11 -0.04 2.03 2.25 2noaA1 PRO 201 HD2 -0.07 0.00 0.25 -0.04 3.68 3.82 2noaA1 PRO 201 HD3 -0.08 0.38 0.30 -0.04 3.65 4.21 2noaA1 LEU 202 H 0.02 0.24 0.17 -0.55 8.37 8.24 2noaA1 LEU 202 HA 0.02 0.08 0.37 -0.75 4.35 4.07 2noaA1 LEU 202 HB2 0.00 0.09 0.14 -0.04 1.64 1.83 2noaA1 LEU 202 HB3 0.01 0.02 0.12 -0.04 1.64 1.75 2noaA1 LEU 202 HG -0.02 -0.05 -0.11 -0.04 1.64 1.42 2noaA1 LEU 202 HD13 -0.02 -0.02 -0.14 -0.04 0.93 0.71 2noaA1 LEU 202 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 2noaA1 GLU 203 H 0.03 0.13 -0.24 -0.55 8.60 7.98 2noaA1 GLU 203 HA 0.01 0.04 0.24 -0.75 4.29 3.83 2noaA1 GLU 203 HB2 0.05 0.01 0.03 -0.04 2.09 2.14 2noaA1 GLU 203 HB3 0.05 0.07 -0.03 -0.04 1.99 2.04 2noaA1 GLU 203 HG2 0.03 0.09 0.02 -0.04 2.34 2.44 2noaA1 GLU 203 HG3 0.03 -0.02 0.03 -0.04 2.34 2.34 2noaA1 TYR 204 H 0.16 0.29 -0.25 -0.55 8.29 7.94 2noaA1 TYR 204 HA 0.01 0.09 0.63 -0.75 4.56 4.54 2noaA1 TYR 204 HB2 0.01 0.03 0.11 -0.04 3.06 3.17 2noaA1 TYR 204 HB3 0.01 0.14 0.12 -0.04 2.98 3.20 2noaA1 TYR 204 HD2 0.05 0.02 -0.05 -0.04 7.15 7.13 2noaA1 TYR 204 HE2 0.19 -0.00 -0.06 -0.04 6.85 6.93 2noaA1 LEU 205 H 0.10 0.39 -0.06 -0.55 8.37 8.25 2noaA1 LEU 205 HA -0.06 -0.02 0.46 -0.75 4.35 3.97 2noaA1 LEU 205 HB2 0.00 0.12 0.14 -0.04 1.64 1.87 2noaA1 LEU 205 HB3 0.00 -0.09 0.08 -0.04 1.64 1.59 2noaA1 LEU 205 HG 0.12 0.10 -0.04 -0.04 1.64 1.77 2noaA1 LEU 205 HD13 0.05 0.00 -0.10 -0.04 0.93 0.84 2noaA1 LEU 205 HD23 0.13 -0.01 -0.03 -0.04 0.89 0.94 2noaA1 GLU 206 H -0.08 0.57 -0.15 -0.55 8.60 8.40 2noaA1 GLU 206 HA -0.29 -0.03 0.52 -0.75 4.29 3.74 2noaA1 GLU 206 HB2 -0.15 -0.06 0.06 -0.04 2.09 1.90 2noaA1 GLU 206 HB3 -0.11 0.09 0.13 -0.04 1.99 2.05 2noaA1 GLU 206 HG2 -0.54 0.05 -0.36 -0.04 2.34 1.46 2noaA1 GLU 206 HG3 -0.52 -0.05 -0.01 -0.04 2.34 1.72 2noaA1 LYS 207 H -0.13 0.52 -0.07 -0.55 8.42 8.18 2noaA1 LYS 207 HA -0.04 0.02 0.47 -0.75 4.32 4.01 2noaA1 LYS 207 HB2 -0.11 0.12 0.20 -0.04 1.87 2.04 2noaA1 LYS 207 HB3 -0.05 -0.01 0.04 -0.04 1.79 1.72 2noaA1 LYS 207 HG2 0.05 -0.02 0.06 -0.04 1.46 1.51 2noaA1 LYS 207 HG3 0.01 0.03 0.13 -0.04 1.46 1.59 2noaA1 LYS 207 HD2 0.06 -0.02 0.05 -0.04 1.69 1.73 2noaA1 LYS 207 HD3 0.03 0.02 0.00 -0.04 1.68 1.70 2noaA1 LYS 207 HE2 0.05 -0.00 -0.01 -0.04 2.99 2.99 2noaA1 LYS 207 HE3 0.05 0.03 -0.04 -0.04 2.99 2.98 2noaA1 LEU 208 H -0.22 0.50 -0.19 -0.55 8.37 7.91 2noaA1 LEU 208 HA -0.17 0.06 0.46 -0.75 4.35 3.94 2noaA1 LEU 208 HB2 -0.11 0.08 0.14 -0.04 1.64 1.70 2noaA1 LEU 208 HB3 -0.06 -0.11 -0.03 -0.04 1.64 1.40 2noaA1 LEU 208 HG -0.59 0.18 0.03 -0.04 1.64 1.21 2noaA1 LEU 208 HD13 -0.13 -0.03 -0.05 -0.04 0.93 0.67 2noaA1 LEU 208 HD23 -0.51 -0.00 -0.08 -0.04 0.89 0.25 2noaA1 HIS 209 H -0.00 0.61 -0.10 -0.55 8.41 8.37 2noaA1 HIS 209 HA 0.11 -0.05 0.54 -0.75 4.63 4.47 2noaA1 HIS 209 HB2 -0.06 -0.01 0.18 -0.04 3.26 3.32 2noaA1 HIS 209 HB3 -0.26 0.18 0.28 -0.04 3.20 3.36 2noaA1 HIS 209 HD2 0.13 0.05 -0.05 -0.04 6.97 7.05 2noaA1 HIS 209 HE1 0.05 -0.02 -0.07 -0.04 7.75 7.67 2noaA1 TYR 210 H -0.08 0.56 -0.12 -0.55 8.29 8.10 2noaA1 TYR 210 HA -0.02 -0.01 0.30 -0.75 4.56 4.07 2noaA1 TYR 210 HB2 0.03 0.15 0.15 -0.04 3.06 3.36 2noaA1 TYR 210 HB3 0.04 -0.02 0.06 -0.04 2.98 3.01 2noaA1 TYR 210 HD2 0.09 -0.03 -0.02 -0.04 7.15 7.15 2noaA1 TYR 210 HE2 0.12 -0.03 -0.03 -0.04 6.85 6.87 2noaA1 LYS 211 H 0.06 0.39 -0.27 -0.55 8.42 8.05 2noaA1 LYS 211 HA 0.05 0.05 0.44 -0.75 4.32 4.10 2noaA1 LYS 211 HB2 -0.12 0.10 0.20 -0.04 1.87 2.01 2noaA1 LYS 211 HB3 -0.13 -0.02 0.06 -0.04 1.79 1.66 2noaA1 LYS 211 HG2 -0.00 0.01 0.06 -0.04 1.46 1.48 2noaA1 LYS 211 HG3 -0.10 -0.00 0.05 -0.04 1.46 1.37 2noaA1 LYS 211 HD2 -0.05 0.24 0.15 -0.04 1.69 1.99 2noaA1 LYS 211 HD3 0.01 -0.07 0.07 -0.04 1.68 1.64 2noaA1 LYS 211 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2noaA1 LYS 211 HE3 -0.05 -0.05 -0.17 -0.04 2.99 2.69 2noaA1 HIS 212 H 0.11 0.50 -0.09 -0.55 8.41 8.39 2noaA1 HIS 212 HA 0.07 0.02 0.48 -0.75 4.63 4.44 2noaA1 HIS 212 HB2 -0.01 0.17 0.19 -0.04 3.26 3.57 2noaA1 HIS 212 HB3 -0.36 -0.04 -0.07 -0.04 3.20 2.69 2noaA1 HIS 212 HD2 0.03 0.01 -0.08 -0.04 6.97 6.88 2noaA1 HIS 212 HE1 -0.02 -0.04 -0.18 -0.04 7.75 7.47 2noaA1 GLU 213 H -0.01 0.63 -0.08 -0.55 8.60 8.59 2noaA1 GLU 213 HA -0.10 -0.01 0.40 -0.75 4.29 3.83 2noaA1 GLU 213 HB2 0.05 0.12 0.14 -0.04 2.09 2.36 2noaA1 GLU 213 HB3 -0.09 -0.03 0.03 -0.04 1.99 1.86 2noaA1 GLU 213 HG2 -0.36 0.11 0.05 -0.04 2.34 2.10 2noaA1 GLU 213 HG3 -0.28 -0.03 -0.05 -0.04 2.34 1.95 2noaA1 SER 214 H 0.09 0.61 -0.14 -0.55 8.46 8.48 2noaA1 SER 214 HA 0.20 -0.01 0.37 -0.75 4.49 4.30 2noaA1 SER 214 HB2 0.10 0.14 0.11 -0.04 3.95 4.26 2noaA1 SER 214 HB3 0.10 -0.06 -0.03 -0.04 3.93 3.90 2noaA1 TRP 215 H 0.17 0.38 -0.29 -0.55 7.97 7.69 2noaA1 TRP 215 HA -0.07 0.06 0.44 -0.75 4.62 4.29 2noaA1 TRP 215 HB2 -0.08 0.02 0.03 -0.04 3.23 3.16 2noaA1 TRP 215 HB3 -0.15 0.00 0.14 -0.04 3.23 3.18 2noaA1 TRP 215 HD1 -0.12 0.13 -0.01 -0.04 7.22 7.18 2noaA1 TRP 215 HE1 -0.18 0.03 -0.12 -0.04 10.20 9.89 2noaA1 TRP 215 HE3 -0.14 0.01 -0.10 -0.04 7.59 7.32 2noaA1 TRP 215 HZ2 -0.02 0.02 -0.11 -0.04 7.44 7.30 2noaA1 TRP 215 HZ3 0.10 -0.11 -0.08 -0.04 7.13 7.00 2noaA1 TRP 215 HH2 0.22 -0.13 -0.10 -0.04 7.19 7.13 2noaA1 LEU 216 H -0.19 0.62 0.03 -0.55 8.37 8.29 2noaA1 LEU 216 HA -0.52 0.27 0.49 -0.75 4.35 3.84 2noaA1 LEU 216 HB2 -0.96 0.01 -0.02 -0.04 1.64 0.62 2noaA1 LEU 216 HB3 -0.52 -0.01 -0.06 -0.04 1.64 1.01 2noaA1 LEU 216 HG -0.78 -0.06 -0.12 -0.04 1.64 0.64 2noaA1 LEU 216 HD13 -0.59 -0.04 -0.12 -0.04 0.93 0.14 2noaA1 LEU 216 HD23 -1.61 0.04 -0.20 -0.04 0.89 -0.91 2noaA1 LEU 217 H -0.19 0.29 0.06 -0.55 8.37 7.98 2noaA1 LEU 217 HA -0.09 0.22 0.81 -0.75 4.35 4.53 2noaA1 LEU 217 HB2 0.02 -0.10 -0.01 -0.04 1.64 1.52 2noaA1 LEU 217 HB3 -0.45 0.01 0.21 -0.04 1.64 1.37 2noaA1 LEU 217 HG -0.21 0.07 -0.16 -0.04 1.64 1.30 2noaA1 LEU 217 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.86 2noaA1 LEU 217 HD23 -0.15 -0.03 -0.04 -0.04 0.89 0.63 2noaA1 HIS 218 H -0.30 0.53 0.20 -0.55 8.41 8.30 2noaA1 HIS 218 HA 0.00 0.12 0.55 -0.75 4.63 4.55 2noaA1 HIS 218 HB2 0.01 -0.05 0.04 -0.04 3.26 3.22 2noaA1 HIS 218 HB3 0.00 0.01 0.05 -0.04 3.20 3.22 2noaA1 HIS 218 HD2 0.01 -0.06 -0.27 -0.04 6.97 6.60 2noaA1 HIS 218 HE1 0.02 -0.01 -0.06 -0.04 7.75 7.66 2noaA1 ARG 219 H 0.01 -0.03 -0.47 -0.55 8.46 7.41 2noaA1 ARG 219 HA 0.03 0.20 0.21 -0.75 4.34 4.03 2noaA1 ARG 219 HB2 0.01 0.07 -0.19 -0.04 1.90 1.75 2noaA1 ARG 219 HB3 -0.01 0.01 0.10 -0.04 1.80 1.86 2noaA1 ARG 219 HG2 -0.12 0.10 -0.21 -0.04 1.67 1.40 2noaA1 ARG 219 HG3 -0.05 0.02 -0.63 -0.04 1.67 0.97 2noaA1 ARG 219 HD2 -0.07 -0.01 -0.06 -0.04 3.22 3.04 2noaA1 ARG 219 HD3 -0.03 -0.05 -0.07 -0.04 3.22 3.03 2noaA1 THR 220 H 0.10 0.23 -0.07 -0.55 8.28 7.99 2noaA1 THR 220 HA 0.04 0.23 0.79 -0.75 4.39 4.70 2noaA1 THR 220 HB 0.03 -0.06 0.03 -0.04 4.32 4.28 2noaA1 THR 220 HG23 0.04 0.01 -0.12 -0.04 1.22 1.11 2noaA1 LEU 221 H 0.11 0.29 -0.12 -0.55 8.37 8.09 2noaA1 LEU 221 HA 0.04 0.02 0.47 -0.75 4.35 4.13 2noaA1 LEU 221 HB2 0.10 -0.09 -0.17 -0.04 1.64 1.43 2noaA1 LEU 221 HB3 0.15 -0.00 -0.07 -0.04 1.64 1.68 2noaA1 LEU 221 HG 0.02 0.05 -0.05 -0.04 1.64 1.61 2noaA1 LEU 221 HD13 0.05 0.02 -0.01 -0.04 0.93 0.95 2noaA1 LEU 221 HD23 -0.24 -0.03 -0.26 -0.04 0.89 0.32 2noaA1 LYS 222 H 0.01 0.10 0.16 -0.55 8.42 8.15 2noaA1 LYS 222 HA -0.04 0.18 0.68 -0.75 4.32 4.38 2noaA1 LYS 222 HB2 0.01 -0.07 0.05 -0.04 1.87 1.82 2noaA1 LYS 222 HB3 -0.02 0.03 -0.00 -0.04 1.79 1.75 2noaA1 LYS 222 HG2 0.01 0.05 0.05 -0.04 1.46 1.54 2noaA1 LYS 222 HG3 0.01 -0.04 -0.00 -0.04 1.46 1.38 2noaA1 LYS 222 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.58 2noaA1 LYS 222 HD3 0.01 0.09 -0.29 -0.04 1.68 1.45 2noaA1 LYS 222 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 2noaA1 LYS 222 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.88 2noaA1 THR 223 H -0.13 0.25 0.14 -0.55 8.28 7.99 2noaA1 THR 223 HA -0.45 0.21 0.90 -0.75 4.39 4.29 2noaA1 THR 223 HB -0.93 -0.07 0.06 -0.04 4.32 3.34 2noaA1 THR 223 HG23 -0.62 0.06 -0.23 -0.04 1.22 0.38 2noaA1 ASN 224 H 0.05 0.15 0.08 -0.55 8.53 8.25 2noaA1 ASN 224 HA -0.17 0.17 0.49 -0.75 4.76 4.50 2noaA1 ASN 224 HB2 -0.13 -0.00 0.09 -0.04 2.88 2.79 2noaA1 ASN 224 HB3 -0.77 -0.01 0.04 -0.04 2.79 2.02 2noaA1 ASN 224 HD21 -0.15 0.02 0.04 -0.04 7.03 6.90 2noaA1 ASN 224 HD22 -0.25 -0.02 0.03 -0.04 7.74 7.47 2noaA1 PHE 225 H -0.04 0.09 -0.77 -0.55 8.34 7.08 2noaA1 PHE 225 HA 0.08 0.21 0.92 -0.75 4.62 5.07 2noaA1 PHE 225 HB2 -0.17 -0.04 0.06 -0.04 3.15 2.96 2noaA1 PHE 225 HB3 0.16 0.04 -0.01 -0.04 3.06 3.21 2noaA1 PHE 225 HD2 0.18 0.01 -0.07 -0.04 7.28 7.35 2noaA1 PHE 225 HE2 0.35 0.02 -0.07 -0.04 7.38 7.63 2noaA1 PHE 225 HZ 0.32 0.03 -0.13 -0.04 7.32 7.50 2noaA1 ASP 226 H 0.13 0.23 0.09 -0.55 8.40 8.30 2noaA1 ASP 226 HA 0.02 0.11 0.14 -0.75 4.63 4.14 2noaA1 ASP 226 HB2 0.09 -0.00 0.10 -0.04 2.71 2.86 2noaA1 ASP 226 HB3 0.05 0.06 0.00 -0.04 2.70 2.77 2noaA1 TYR 227 H 0.33 0.07 -0.13 -0.55 8.29 8.01 2noaA1 TYR 227 HA 0.02 0.12 0.34 -0.75 4.56 4.28 2noaA1 TYR 227 HB2 0.02 0.11 0.06 -0.04 3.06 3.21 2noaA1 TYR 227 HB3 0.04 -0.03 0.07 -0.04 2.98 3.02 2noaA1 TYR 227 HD2 0.06 -0.01 -0.11 -0.04 7.15 7.05 2noaA1 TYR 227 HE2 0.04 0.12 -0.01 -0.04 6.85 6.96 2noaA1 LEU 228 H -0.51 0.22 -0.34 -0.55 8.37 7.18 2noaA1 LEU 228 HA -0.55 0.05 0.36 -0.75 4.35 3.45 2noaA1 LEU 228 HB2 -0.26 0.19 0.10 -0.04 1.64 1.62 2noaA1 LEU 228 HB3 -0.10 0.05 -0.05 -0.04 1.64 1.49 2noaA1 LEU 228 HG -1.09 -0.06 -0.01 -0.04 1.64 0.45 2noaA1 LEU 228 HD13 -0.74 -0.04 -0.03 -0.04 0.93 0.08 2noaA1 LEU 228 HD23 -0.53 0.01 -0.03 -0.04 0.89 0.30 2noaA1 GLN 229 H -0.08 0.29 -0.27 -0.55 8.47 7.86 2noaA1 GLN 229 HA -0.03 0.08 0.33 -0.75 4.36 4.00 2noaA1 GLU 230 H -0.02 0.28 -0.43 -0.55 8.60 7.88 2noaA1 GLU 230 HA 0.00 0.15 0.80 -0.75 4.29 4.50 2noaA1 GLU 230 HB2 0.05 0.07 0.04 -0.04 2.09 2.21 2noaA1 GLU 230 HB3 0.03 -0.02 0.04 -0.04 1.99 2.00 2noaA1 GLU 230 HG2 0.03 -0.04 -0.07 -0.04 2.34 2.21 2noaA1 GLU 230 HG3 0.03 -0.05 -0.02 -0.04 2.34 2.26 2noaA1 VAL 231 H -0.05 0.17 -0.08 -0.55 8.24 7.74 2noaA1 VAL 231 HA 0.05 0.09 0.34 -0.75 4.13 3.86 2noaA1 VAL 231 HB -0.08 0.00 0.06 -0.04 2.12 2.07 2noaA1 VAL 231 HG13 0.07 0.01 -0.33 -0.04 0.97 0.68 2noaA1 VAL 231 HG23 0.09 0.04 -0.11 -0.04 0.95 0.93 2noaA1 PRO 232 HA 0.08 0.06 0.52 -0.51 4.44 4.59 2noaA1 PRO 232 HB2 0.18 -0.07 0.09 -0.04 2.28 2.43 2noaA1 PRO 232 HB3 0.16 0.01 0.10 -0.04 2.02 2.24 2noaA1 PRO 232 HG2 -0.05 0.10 0.15 -0.04 2.03 2.19 2noaA1 PRO 232 HG3 0.02 0.06 0.14 -0.04 2.03 2.21 2noaA1 PRO 232 HD2 0.04 0.21 0.19 -0.04 3.68 4.07 2noaA1 PRO 232 HD3 0.04 0.11 0.23 -0.04 3.65 3.99 2noaA1 ILE 233 H 0.05 0.21 0.21 -0.55 8.25 8.18 2noaA1 ILE 233 HA -0.04 0.22 1.10 -0.75 4.18 4.70 2noaA1 ILE 233 HB -0.10 0.03 0.13 -0.04 1.89 1.91 2noaA1 ILE 233 HG12 -0.21 -0.14 -0.09 -0.04 1.49 1.01 2noaA1 ILE 233 HG13 -0.11 0.23 -0.42 -0.04 1.21 0.87 2noaA1 ILE 233 HG23 -0.15 -0.03 -0.21 -0.04 0.93 0.51 2noaA1 ILE 233 HD13 -0.32 -0.02 -0.02 -0.04 0.88 0.48 2noaA1 LEU 234 H -0.50 0.71 0.37 -0.55 8.37 8.40 2noaA1 LEU 234 HA -0.34 0.17 0.94 -0.75 4.35 4.38 2noaA1 LEU 234 HB2 -1.65 0.06 0.03 -0.04 1.64 0.05 2noaA1 LEU 234 HB3 -0.79 -0.06 0.16 -0.04 1.64 0.91 2noaA1 LEU 234 HG -0.27 -0.04 -0.32 -0.04 1.64 0.98 2noaA1 LEU 234 HD13 -0.17 0.00 0.01 -0.04 0.93 0.73 2noaA1 LEU 234 HD23 -0.20 -0.02 -0.20 -0.04 0.89 0.43 2noaA1 THR 235 H -0.15 0.24 0.11 -0.55 8.28 7.93 2noaA1 THR 235 HA -0.13 0.22 1.02 -0.75 4.39 4.75 2noaA1 THR 235 HB -0.09 0.01 0.11 -0.04 4.32 4.31 2noaA1 THR 235 HG23 -0.22 -0.03 -0.14 -0.04 1.22 0.78 2noaA1 LEU 236 H -0.25 0.84 0.32 -0.55 8.37 8.73 2noaA1 LEU 236 HA -0.18 0.18 0.94 -0.75 4.35 4.54 2noaA1 LEU 236 HB2 -0.29 -0.06 0.02 -0.04 1.64 1.27 2noaA1 LEU 236 HB3 -0.29 0.01 -0.11 -0.04 1.64 1.21 2noaA1 LEU 236 HG -0.19 -0.01 -0.38 -0.04 1.64 1.02 2noaA1 LEU 236 HD13 -0.24 -0.01 -0.14 -0.04 0.93 0.49 2noaA1 LEU 236 HD23 -0.14 0.06 -0.12 -0.04 0.89 0.64 2noaA1 ASP 237 H -0.16 0.21 0.11 -0.55 8.40 8.01 2noaA1 ASP 237 HA -0.18 0.17 0.74 -0.75 4.63 4.61 2noaA1 ASP 237 HB2 -0.11 0.05 0.07 -0.04 2.71 2.69 2noaA1 ASP 237 HB3 -0.10 0.02 0.18 -0.04 2.70 2.76 2noaA1 VAL 238 H -0.15 0.68 0.25 -0.55 8.24 8.47 2noaA1 VAL 238 HA -0.15 0.19 0.84 -0.75 4.13 4.25 2noaA1 VAL 238 HB -0.10 0.05 0.10 -0.04 2.12 2.12 2noaA1 VAL 238 HG13 -0.32 0.00 -0.27 -0.04 0.97 0.35 2noaA1 VAL 238 HG23 -0.10 -0.01 -0.31 -0.04 0.95 0.48 2noaA1 ASN 239 H -0.08 0.08 -0.12 -0.55 8.53 7.86 2noaA1 ASN 239 HA -0.02 0.07 0.48 -0.75 4.76 4.54 2noaA1 ASN 239 HB2 -0.04 0.03 0.06 -0.04 2.88 2.89 2noaA1 ASN 239 HB3 -0.02 0.02 0.03 -0.04 2.79 2.77 2noaA1 ASN 239 HD21 -0.04 -0.06 -0.04 -0.04 7.03 6.84 2noaA1 ASN 239 HD22 -0.05 0.08 0.03 -0.04 7.74 7.75 2noaA1 GLU 240 H -0.05 0.05 -0.26 -0.55 8.60 7.79 2noaA1 GLU 240 HA -0.00 0.06 0.47 -0.75 4.29 4.06 2noaA1 GLU 240 HB2 -0.04 0.01 -0.04 -0.04 2.09 1.97 2noaA1 GLU 240 HB3 -0.01 -0.00 0.08 -0.04 1.99 2.01 2noaA1 GLU 240 HG2 -0.04 -0.04 -0.03 -0.04 2.34 2.19 2noaA1 GLU 240 HG3 -0.03 0.05 -0.03 -0.04 2.34 2.29 2noaA1 ASP 241 H 0.02 0.08 0.15 -0.55 8.40 8.11 2noaA1 ASP 241 HA 0.08 0.12 0.58 -0.75 4.63 4.66 2noaA1 ASP 241 HB2 0.04 0.05 0.18 -0.04 2.71 2.94 2noaA1 ASP 241 HB3 0.05 -0.09 0.01 -0.04 2.70 2.63 2noaA1 PHE 242 H 0.21 0.17 0.15 -0.55 8.34 8.31 2noaA1 PHE 242 HA 0.04 0.14 0.15 -0.75 4.62 4.20 2noaA1 PHE 242 HB2 0.01 0.05 0.13 -0.04 3.15 3.30 2noaA1 PHE 242 HB3 -0.00 -0.01 0.06 -0.04 3.06 3.07 2noaA1 PHE 242 HD2 -0.02 0.01 -0.14 -0.04 7.28 7.09 2noaA1 PHE 242 HE2 -0.29 -0.00 -0.09 -0.04 7.38 6.96 2noaA1 PHE 242 HZ 0.05 0.06 -0.04 -0.04 7.32 7.35 2noaA1 LYS 243 H 0.16 0.10 -0.12 -0.55 8.42 8.02 2noaA1 LYS 243 HA 0.15 0.09 0.49 -0.75 4.32 4.30 2noaA1 LYS 243 HB2 0.08 0.05 0.02 -0.04 1.87 1.98 2noaA1 LYS 243 HB3 0.11 0.03 0.07 -0.04 1.79 1.95 2noaA1 LYS 243 HG2 0.08 -0.09 -0.02 -0.04 1.46 1.39 2noaA1 LYS 243 HG3 0.06 0.04 -0.16 -0.04 1.46 1.35 2noaA1 LYS 243 HD2 0.04 0.04 -0.06 -0.04 1.69 1.67 2noaA1 LYS 243 HD3 0.05 0.02 -0.02 -0.04 1.68 1.69 2noaA1 LYS 243 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.94 2noaA1 LYS 243 HE3 0.04 -0.00 -0.05 -0.04 2.99 2.94 2noaA1 ASP 244 H 0.03 0.42 -0.33 -0.55 8.40 7.96 2noaA1 ASP 244 HA 0.02 0.10 0.29 -0.75 4.63 4.28 2noaA1 ASP 244 HB2 -0.00 0.16 0.08 -0.04 2.71 2.91 2noaA1 ASP 244 HB3 -0.00 0.00 0.05 -0.04 2.70 2.71 2noaA1 LYS 245 H -0.06 0.20 -0.23 -0.55 8.42 7.77 2noaA1 LYS 245 HA -0.04 0.25 1.03 -0.75 4.32 4.81 2noaA1 LYS 245 HB2 -0.13 0.07 -0.04 -0.04 1.87 1.73 2noaA1 LYS 245 HB3 -0.11 -0.04 0.06 -0.04 1.79 1.66 2noaA1 LYS 245 HG2 -0.05 -0.08 -0.33 -0.04 1.46 0.96 2noaA1 LYS 245 HG3 -0.08 0.02 -0.05 -0.04 1.46 1.31 2noaA1 LYS 245 HD2 -0.06 0.00 0.01 -0.04 1.69 1.60 2noaA1 LYS 245 HD3 -0.05 0.02 0.06 -0.04 1.68 1.67 2noaA1 LYS 245 HE2 -0.03 0.06 -0.09 -0.04 2.99 2.89 2noaA1 LYS 245 HE3 -0.04 -0.05 -0.05 -0.04 2.99 2.81 2noaA1 TYR 246 H -0.00 0.29 -0.08 -0.55 8.29 7.95 2noaA1 TYR 246 HA -0.20 0.02 0.16 -0.75 4.56 3.79 2noaA1 TYR 246 HB2 -0.48 0.21 0.15 -0.04 3.06 2.90 2noaA1 TYR 246 HB3 -0.03 -0.00 0.13 -0.04 2.98 3.03 2noaA1 TYR 246 HD2 0.02 -0.01 -0.05 -0.04 7.15 7.07 2noaA1 TYR 246 HE2 0.11 0.03 -0.06 -0.04 6.85 6.89 2noaA1 GLU 247 H 0.03 0.16 -0.21 -0.55 8.60 8.03 2noaA1 GLU 247 HA -0.16 0.06 0.38 -0.75 4.29 3.82 2noaA1 GLU 247 HB2 0.03 0.03 0.08 -0.04 2.09 2.19 2noaA1 GLU 247 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.97 2noaA1 GLU 247 HG2 -0.02 0.01 -0.22 -0.04 2.34 2.07 2noaA1 GLU 247 HG3 -0.02 -0.00 0.01 -0.04 2.34 2.28 2noaA1 SER 248 H -0.06 0.15 -0.09 -0.55 8.46 7.92 2noaA1 SER 248 HA -0.05 0.03 0.46 -0.75 4.49 4.18 2noaA1 SER 248 HB2 -0.04 -0.01 0.15 -0.04 3.95 4.00 2noaA1 SER 248 HB3 -0.07 0.12 0.14 -0.04 3.93 4.08 2noaA1 LEU 249 H -0.12 0.48 -0.23 -0.55 8.37 7.95 2noaA1 LEU 249 HA -0.08 0.02 0.44 -0.75 4.35 3.98 2noaA1 LEU 249 HB2 -0.06 0.09 0.01 -0.04 1.64 1.64 2noaA1 LEU 249 HB3 -0.21 -0.04 -0.08 -0.04 1.64 1.27 2noaA1 LEU 249 HG -0.17 0.15 -0.17 -0.04 1.64 1.41 2noaA1 LEU 249 HD13 -0.41 -0.01 -0.15 -0.04 0.93 0.32 2noaA1 LEU 249 HD23 -0.19 -0.00 -0.09 -0.04 0.89 0.58 2noaA1 VAL 250 H -0.23 0.63 0.03 -0.55 8.24 8.12 2noaA1 VAL 250 HA 0.02 0.01 0.52 -0.75 4.13 3.93 2noaA1 VAL 250 HB -0.27 0.11 0.20 -0.04 2.12 2.12 2noaA1 VAL 250 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.81 2noaA1 VAL 250 HG23 -0.63 0.01 0.03 -0.04 0.95 0.32 2noaA1 GLU 251 H -0.05 0.58 -0.04 -0.55 8.60 8.54 2noaA1 GLU 251 HA 0.03 0.00 0.43 -0.75 4.29 4.00 2noaA1 LYS 252 H -0.01 0.48 -0.17 -0.55 8.42 8.17 2noaA1 LYS 252 HA 0.03 0.02 0.48 -0.75 4.32 4.10 2noaA1 LYS 252 HB2 -0.03 0.06 0.14 -0.04 1.87 2.00 2noaA1 LYS 252 HB3 -0.04 -0.04 0.03 -0.04 1.79 1.71 2noaA1 LYS 252 HG2 -0.02 -0.02 0.05 -0.04 1.46 1.42 2noaA1 LYS 252 HG3 -0.02 0.07 0.07 -0.04 1.46 1.54 2noaA1 LYS 252 HD2 -0.07 -0.03 -0.06 -0.04 1.69 1.49 2noaA1 LYS 252 HD3 -0.07 0.01 0.02 -0.04 1.68 1.60 2noaA1 LYS 252 HE2 -0.04 0.01 0.02 -0.04 2.99 2.94 2noaA1 LYS 252 HE3 -0.04 -0.00 0.00 -0.04 2.99 2.91 2noaA1 VAL 253 H 0.07 0.50 -0.18 -0.55 8.24 8.09 2noaA1 VAL 253 HA 0.15 0.01 0.41 -0.75 4.13 3.94 2noaA1 VAL 253 HB 0.12 0.10 0.15 -0.04 2.12 2.45 2noaA1 VAL 253 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.76 2noaA1 VAL 253 HG23 0.20 0.01 -0.04 -0.04 0.95 1.08 2noaA1 LYS 254 H 0.14 0.61 -0.04 -0.55 8.42 8.56 2noaA1 LYS 254 HA 0.25 0.03 0.41 -0.75 4.32 4.25 2noaA1 LYS 254 HB2 0.12 0.07 0.14 -0.04 1.87 2.15 2noaA1 LYS 254 HB3 0.14 -0.02 -0.01 -0.04 1.79 1.86 2noaA1 LYS 254 HG2 0.40 -0.01 0.00 -0.04 1.46 1.81 2noaA1 LYS 254 HG3 0.26 0.06 0.02 -0.04 1.46 1.76 2noaA1 LYS 254 HD2 0.08 -0.03 -0.07 -0.04 1.69 1.63 2noaA1 LYS 254 HD3 0.09 -0.01 -0.02 -0.04 1.68 1.70 2noaA1 LYS 254 HE2 0.03 0.03 -0.03 -0.04 2.99 2.98 2noaA1 LYS 254 HE3 0.12 -0.02 -0.04 -0.04 2.99 3.01 2noaA1 GLU 255 H 0.10 0.53 -0.15 -0.55 8.60 8.54 2noaA1 GLU 255 HA 0.07 0.01 0.41 -0.75 4.29 4.03 2noaA1 GLU 255 HB2 0.06 0.07 0.14 -0.04 2.09 2.31 2noaA1 GLU 255 HB3 0.09 0.09 0.15 -0.04 1.99 2.27 2noaA1 GLU 255 HG2 0.07 0.02 -0.12 -0.04 2.34 2.26 2noaA1 GLU 255 HG3 0.05 -0.04 0.02 -0.04 2.34 2.33 2noaA1 PHE 256 H 0.23 0.54 -0.15 -0.55 8.34 8.41 2noaA1 PHE 256 HA 0.01 0.01 0.31 -0.75 4.62 4.19 2noaA1 PHE 256 HB2 0.01 0.01 0.11 -0.04 3.15 3.23 2noaA1 PHE 256 HB3 0.01 0.10 0.18 -0.04 3.06 3.31 2noaA1 PHE 256 HD2 0.00 0.00 -0.10 -0.04 7.28 7.15 2noaA1 PHE 256 HE2 -0.01 -0.06 -0.30 -0.04 7.38 6.97 2noaA1 PHE 256 HZ -0.02 0.03 -0.15 -0.04 7.32 7.14 2noaA1 LEU 257 H 0.12 0.60 -0.14 -0.55 8.37 8.40 2noaA1 LEU 257 HA -0.30 0.01 0.34 -0.75 4.35 3.64 2noaA1 LEU 257 HB2 0.08 0.10 0.09 -0.04 1.64 1.87 2noaA1 LEU 257 HB3 -0.03 -0.02 -0.02 -0.04 1.64 1.53 2noaA1 LEU 257 HG 0.08 0.13 0.00 -0.04 1.64 1.81 2noaA1 LEU 257 HD13 -0.31 -0.02 -0.11 -0.04 0.93 0.45 2noaA1 LEU 257 HD23 -0.17 -0.02 -0.11 -0.04 0.89 0.55 2noaA1 SER 258 H 0.03 0.44 -0.31 -0.55 8.46 8.08 2noaA1 SER 258 HA -0.00 0.03 0.47 -0.75 4.49 4.24 2noaA1 SER 258 HB2 0.04 0.00 0.12 -0.04 3.95 4.07 2noaA1 SER 258 HB3 0.02 -0.08 0.11 -0.04 3.93 3.94 2noaA1 THR 259 H -0.08 0.41 -0.46 -0.55 8.28 7.59 2noaA1 THR 259 HA -0.03 0.09 0.79 -0.75 4.39 4.48 2noaA1 THR 259 HB -0.02 -0.08 0.13 -0.04 4.32 4.31 2noaA1 THR 259 HG23 0.03 0.05 -0.00 -0.04 1.22 1.25 2noaA1 LEU 260 H -0.17 0.36 -0.31 -0.55 8.37 7.70 2noaA1 LEU 260 HA -0.14 0.14 0.43 -0.75 4.35 4.02 2noaA1 LEU 260 HB2 -0.20 0.09 0.11 -0.04 1.64 1.60 2noaA1 LEU 260 HB3 -0.18 -0.01 0.08 -0.04 1.64 1.49 2noaA1 LEU 260 HG -0.57 0.15 -0.01 -0.04 1.64 1.16 2noaA1 LEU 260 HD13 -0.49 -0.04 -0.15 -0.04 0.93 0.21 2noaA1 LEU 260 HD23 -0.42 0.05 -0.03 -0.04 0.89 0.46