============================================================================= 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. TYR 29 0.840 101.068 56.035 10.789 -99.200 -91.000 TYR 55 0.840 104.579 66.517 27.699 -99.200 -91.000 TRP 63 1.040 103.652 58.210 15.906 -99.200 -91.000 TRP6 63 1.020 101.706 59.485 15.729 -99.200 -91.000 TYR 67 0.840 97.744 49.110 6.450 -99.200 -91.000 TYR 76 0.840 93.575 44.630 4.450 -99.200 -91.000 TRP 81 1.040 87.955 50.216 -2.910 -99.200 -91.000 TRP6 81 1.020 89.768 51.447 -3.696 -99.200 -91.000 TYR 93 0.840 94.525 50.062 19.946 -99.200 -91.000 TYR 123 0.840 77.947 64.155 18.411 -99.200 -91.000 TYR 131 0.840 96.899 86.253 8.285 -99.200 -91.000 TYR 132 0.840 98.651 79.379 12.266 -99.200 -91.000 HIS 141 0.900 92.347 95.439 7.009 -99.200 -91.000 PHE 150 1.000 82.033 73.042 17.833 -99.200 -91.000 TYR 158 0.840 78.477 66.654 2.661 -99.200 -91.000 TRP 163 1.040 66.375 55.850 -3.767 -99.200 -91.000 TRP6 163 1.020 65.249 57.353 -2.368 -99.200 -91.000 PHE 176 1.000 54.727 57.688 0.131 -99.200 -91.000 PHE 188 1.000 60.674 70.050 -16.757 -99.200 -91.000 HIS 191 0.900 63.256 60.584 -19.079 -99.200 -91.000 TYR 214 0.840 85.967 75.252 21.011 -99.200 -91.000 HIS 227 0.900 68.772 79.842 9.905 -99.200 -91.000 PHE 234 1.000 57.749 72.944 7.716 -99.200 -91.000 PHE 239 1.000 71.667 73.488 12.976 -99.200 -91.000 TRP 242 1.040 64.127 71.065 17.457 -99.200 -91.000 TRP6 242 1.020 63.883 69.670 15.598 -99.200 -91.000 TYR 244 0.840 67.982 81.407 18.389 -99.200 -91.000 PHE 251 1.000 74.613 74.533 27.425 -99.200 -91.000 TRP 261 1.040 70.495 87.933 16.899 -99.200 -91.000 TRP6 261 1.020 71.977 89.706 16.578 -99.200 -91.000 PHE 283 1.000 78.409 82.747 8.501 -99.200 -91.000 TYR 294 0.840 79.054 87.029 11.722 -99.200 -91.000 TYR 306 0.840 78.328 74.053 -0.413 -99.200 -91.000 PHE 333 1.000 91.798 64.628 16.650 -99.200 -91.000 HIS 337 0.900 95.872 67.944 2.113 -99.200 -91.000 TYR 343 0.840 100.564 69.896 -8.472 -99.200 -91.000 HIS 364 0.900 89.814 64.748 21.972 -99.200 -91.000 TRP 367 1.040 99.759 64.004 26.503 -99.200 -91.000 TRP6 367 1.020 101.224 62.640 25.309 -99.200 -91.000 TYR 389 0.840 102.626 73.810 -5.052 -99.200 -91.000 PHE 391 1.000 101.216 79.001 3.058 -99.200 -91.000 PHE 406 1.000 106.327 74.483 6.624 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1idfA1 SER 3 HA 0.03 -0.00 0.18 -0.75 4.49 3.94 1idfA1 SER 3 HB2 -0.03 -0.02 -0.05 -0.04 3.95 3.81 1idfA1 SER 3 HB3 0.01 -0.02 0.07 -0.04 3.93 3.96 1idfA1 LYS 4 H 0.08 0.07 0.05 -0.55 8.42 8.06 1idfA1 LYS 4 HA 0.07 0.01 0.10 -0.75 4.32 3.75 1idfA1 LYS 4 HB2 0.10 0.00 0.09 -0.04 1.87 2.02 1idfA1 LYS 4 HB3 0.07 0.00 0.02 -0.04 1.79 1.84 1idfA1 LYS 4 HG2 0.00 -0.02 0.10 -0.04 1.46 1.50 1idfA1 LYS 4 HG3 0.02 -0.02 0.09 -0.04 1.46 1.50 1idfA1 LYS 4 HD2 -0.03 0.02 0.08 -0.04 1.69 1.71 1idfA1 LYS 4 HD3 -0.16 0.03 0.08 -0.04 1.68 1.59 1idfA1 LYS 4 HE2 -0.07 -0.03 0.03 -0.04 2.99 2.87 1idfA1 LYS 4 HE3 -0.02 -0.02 0.04 -0.04 2.99 2.94 1idfA1 VAL 5 H 0.12 0.53 0.17 -0.55 8.24 8.51 1idfA1 VAL 5 HA 0.13 0.17 1.02 -0.75 4.13 4.70 1idfA1 VAL 5 HB -0.03 0.15 0.07 -0.04 2.12 2.27 1idfA1 VAL 5 HG13 0.11 -0.02 0.05 -0.04 0.97 1.08 1idfA1 VAL 5 HG23 0.02 -0.01 -0.15 -0.04 0.95 0.77 1idfA1 VAL 6 H 0.04 0.19 0.08 -0.55 8.24 7.99 1idfA1 VAL 6 HA 0.03 0.07 0.62 -0.75 4.13 4.10 1idfA1 VAL 6 HB 0.04 -0.04 0.11 -0.04 2.12 2.18 1idfA1 VAL 6 HG13 0.03 0.01 -0.15 -0.04 0.97 0.81 1idfA1 VAL 6 HG23 0.04 0.01 -0.15 -0.04 0.95 0.80 1idfA1 VAL 7 H 0.02 0.11 0.05 -0.55 8.24 7.87 1idfA1 VAL 7 HA -0.03 0.09 0.50 -0.75 4.13 3.93 1idfA1 VAL 7 HB 0.04 -0.06 0.10 -0.04 2.12 2.16 1idfA1 VAL 7 HG13 0.05 0.07 -0.07 -0.04 0.97 0.99 1idfA1 VAL 7 HG23 0.04 -0.01 -0.05 -0.04 0.95 0.89 1idfA1 PRO 8 HA 0.03 0.01 0.55 -0.51 4.44 4.51 1idfA1 PRO 8 HB2 0.03 0.06 -0.03 -0.04 2.28 2.30 1idfA1 PRO 8 HB3 0.04 0.01 0.07 -0.04 2.02 2.10 1idfA1 PRO 8 HG2 0.01 0.06 -0.13 -0.04 2.03 1.93 1idfA1 PRO 8 HG3 0.01 0.08 -0.15 -0.04 2.03 1.93 1idfA1 PRO 8 HD2 -0.04 0.03 0.15 -0.04 3.68 3.78 1idfA1 PRO 8 HD3 0.01 0.19 0.08 -0.04 3.65 3.89 1idfA1 ALA 9 H 0.03 0.04 0.11 -0.55 8.40 8.03 1idfA1 ALA 9 HA 0.03 0.14 0.44 -0.75 4.34 4.19 1idfA1 ALA 9 HB3 0.02 -0.02 0.07 -0.04 1.41 1.44 1idfA1 GLN 10 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 1idfA1 GLN 10 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 1idfA1 GLN 10 H 0.02 0.04 0.04 -0.55 8.47 8.03 1idfA1 GLN 10 HA 0.02 0.12 0.65 -0.75 4.36 4.39 1idfA1 GLN 10 HB2 0.02 -0.09 0.08 -0.04 2.15 2.12 1idfA1 GLN 10 HB3 0.02 0.05 0.01 -0.04 2.02 2.06 1idfA1 GLN 10 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.35 1idfA1 GLN 10 HG3 0.01 -0.01 -0.02 -0.04 2.39 2.33 1idfA1 GLY 11 H 0.02 0.16 0.04 -0.55 8.43 8.11 1idfA1 GLY 11 HA2 0.02 0.26 0.25 -0.51 4.01 4.02 1idfA1 GLY 11 HA3 0.02 0.11 0.59 -0.51 4.01 4.21 1idfA1 LYS 12 H 0.03 0.40 0.21 -0.55 8.42 8.51 1idfA1 LYS 12 HA 0.04 0.16 0.90 -0.75 4.32 4.66 1idfA1 LYS 12 HB2 0.02 -0.07 -0.04 -0.04 1.87 1.74 1idfA1 LYS 12 HB3 0.02 -0.02 0.02 -0.04 1.79 1.77 1idfA1 LYS 12 HG2 0.01 0.11 0.13 -0.04 1.46 1.67 1idfA1 LYS 12 HG3 0.01 -0.02 0.10 -0.04 1.46 1.51 1idfA1 LYS 12 HD2 0.01 -0.06 0.01 -0.04 1.69 1.61 1idfA1 LYS 12 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1idfA1 LYS 12 HE2 -0.00 0.11 0.02 -0.04 2.99 3.08 1idfA1 LYS 12 HE3 -0.00 -0.04 0.02 -0.04 2.99 2.93 1idfA1 LYS 13 H 0.03 0.08 0.17 -0.55 8.42 8.14 1idfA1 LYS 13 HA 0.13 0.07 0.69 -0.75 4.32 4.45 1idfA1 LYS 13 HB2 -0.06 -0.04 0.11 -0.04 1.87 1.84 1idfA1 LYS 13 HB3 -0.05 -0.10 0.20 -0.04 1.79 1.80 1idfA1 LYS 13 HG2 -0.18 0.33 0.04 -0.04 1.46 1.61 1idfA1 LYS 13 HG3 -0.62 -0.02 0.00 -0.04 1.46 0.78 1idfA1 LYS 13 HD2 -0.19 -0.08 0.03 -0.04 1.69 1.41 1idfA1 LYS 13 HD3 -0.10 -0.07 0.04 -0.04 1.68 1.51 1idfA1 LYS 13 HE2 -0.22 -0.05 0.02 -0.04 2.99 2.70 1idfA1 LYS 13 HE3 -0.11 -0.10 0.03 -0.04 2.99 2.78 1idfA1 ILE 14 H 0.03 0.18 0.29 -0.55 8.25 8.20 1idfA1 ILE 14 HA -0.01 0.10 0.65 -0.75 4.18 4.16 1idfA1 ILE 14 HB 0.00 0.11 0.12 -0.04 1.89 2.08 1idfA1 ILE 14 HG12 -0.06 -0.05 0.14 -0.04 1.49 1.48 1idfA1 ILE 14 HG13 -0.01 -0.03 0.21 -0.04 1.21 1.33 1idfA1 ILE 14 HG23 -0.03 0.03 -0.03 -0.04 0.93 0.87 1idfA1 ILE 14 HD13 -0.09 0.01 0.06 -0.04 0.88 0.81 1idfA1 THR 15 H -0.02 0.42 0.38 -0.55 8.28 8.51 1idfA1 THR 15 HA -0.03 0.23 0.99 -0.75 4.39 4.83 1idfA1 THR 15 HB -0.02 -0.00 0.02 -0.04 4.32 4.28 1idfA1 THR 15 HG23 -0.03 0.02 -0.15 -0.04 1.22 1.02 1idfA1 LEU 16 H -0.01 0.16 0.18 -0.55 8.37 8.14 1idfA1 LEU 16 HA -0.01 0.33 1.03 -0.75 4.35 4.94 1idfA1 LEU 16 HB2 -0.00 -0.01 0.16 -0.04 1.64 1.75 1idfA1 LEU 16 HB3 0.00 -0.12 -0.02 -0.04 1.64 1.46 1idfA1 LEU 16 HG 0.01 0.03 -0.16 -0.04 1.64 1.48 1idfA1 LEU 16 HD13 0.02 0.01 0.02 -0.04 0.93 0.95 1idfA1 LEU 16 HD23 0.01 0.04 -0.26 -0.04 0.89 0.64 1idfA1 GLN 17 HE21 -0.00 -0.02 -0.06 -0.04 6.97 6.85 1idfA1 GLN 17 HE22 -0.01 0.02 -0.15 -0.04 7.69 7.51 1idfA1 GLN 17 H -0.00 0.86 0.17 -0.55 8.47 8.95 1idfA1 GLN 17 HA -0.00 -0.02 0.56 -0.75 4.36 4.14 1idfA1 GLN 17 HB2 -0.00 -0.03 0.05 -0.04 2.15 2.12 1idfA1 GLN 17 HB3 -0.00 0.07 -0.01 -0.04 2.02 2.04 1idfA1 GLN 17 HG2 -0.01 0.04 -0.19 -0.04 2.40 2.20 1idfA1 GLN 17 HG3 -0.00 0.02 -0.05 -0.04 2.39 2.32 1idfA1 ASN 18 H 0.00 0.14 0.10 -0.55 8.53 8.23 1idfA1 ASN 18 HA 0.00 0.01 0.35 -0.75 4.76 4.37 1idfA1 ASN 18 HB2 0.00 -0.04 -0.11 -0.04 2.88 2.68 1idfA1 ASN 18 HB3 0.00 0.16 0.01 -0.04 2.79 2.92 1idfA1 ASN 18 HD21 0.00 -0.02 0.03 -0.04 7.03 7.01 1idfA1 ASN 18 HD22 0.00 0.05 0.16 -0.04 7.74 7.92 1idfA1 GLY 19 H 0.01 0.05 -0.08 -0.55 8.43 7.86 1idfA1 GLY 19 HA2 0.02 0.02 0.28 -0.51 4.01 3.82 1idfA1 GLY 19 HA3 0.02 0.04 0.37 -0.51 4.01 3.93 1idfA1 LYS 20 H 0.00 0.23 -0.69 -0.55 8.42 7.41 1idfA1 LYS 20 HA -0.02 0.14 0.79 -0.75 4.32 4.48 1idfA1 LYS 20 HB2 -0.00 0.14 0.06 -0.04 1.87 2.02 1idfA1 LYS 20 HB3 -0.01 0.02 0.05 -0.04 1.79 1.81 1idfA1 LYS 20 HG2 0.00 0.11 -0.13 -0.04 1.46 1.40 1idfA1 LYS 20 HG3 0.00 -0.06 0.00 -0.04 1.46 1.36 1idfA1 LYS 20 HD2 -0.01 0.08 0.04 -0.04 1.69 1.76 1idfA1 LYS 20 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.58 1idfA1 LYS 20 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 1idfA1 LYS 20 HE3 -0.00 -0.05 0.02 -0.04 2.99 2.92 1idfA1 LEU 21 H -0.04 0.17 0.16 -0.55 8.37 8.11 1idfA1 LEU 21 HA -0.02 0.21 0.81 -0.75 4.35 4.59 1idfA1 LEU 21 HB2 -0.07 0.02 0.07 -0.04 1.64 1.62 1idfA1 LEU 21 HB3 -0.04 0.03 -0.13 -0.04 1.64 1.46 1idfA1 LEU 21 HG -0.08 -0.04 -0.07 -0.04 1.64 1.41 1idfA1 LEU 21 HD13 -0.14 0.03 -0.05 -0.04 0.93 0.73 1idfA1 LEU 21 HD23 0.01 0.00 -0.16 -0.04 0.89 0.69 1idfA1 ASN 22 H -0.01 0.66 0.36 -0.55 8.53 8.99 1idfA1 ASN 22 HA 0.00 0.10 0.79 -0.75 4.76 4.90 1idfA1 ASN 22 HB2 -0.00 -0.00 0.00 -0.04 2.88 2.84 1idfA1 ASN 22 HB3 -0.00 -0.04 0.19 -0.04 2.79 2.89 1idfA1 ASN 22 HD21 0.01 -0.05 -0.08 -0.04 7.03 6.87 1idfA1 ASN 22 HD22 0.01 0.05 -0.01 -0.04 7.74 7.75 1idfA1 VAL 23 H 0.03 0.22 0.06 -0.55 8.24 8.01 1idfA1 VAL 23 HA -0.00 0.18 0.98 -0.75 4.13 4.52 1idfA1 VAL 23 HB 0.09 0.02 0.15 -0.04 2.12 2.33 1idfA1 VAL 23 HG13 -0.08 0.00 -0.14 -0.04 0.97 0.72 1idfA1 VAL 23 HG23 -0.12 -0.01 -0.10 -0.04 0.95 0.67 1idfA1 PRO 24 HA 0.05 0.01 0.41 -0.51 4.44 4.39 1idfA1 PRO 24 HB2 0.05 0.03 -0.32 -0.04 2.28 1.99 1idfA1 PRO 24 HB3 0.03 -0.08 -0.03 -0.04 2.02 1.91 1idfA1 PRO 24 HG2 0.02 0.13 -0.20 -0.04 2.03 1.93 1idfA1 PRO 24 HG3 0.02 0.01 -0.04 -0.04 2.03 1.97 1idfA1 PRO 24 HD2 0.01 0.12 0.09 -0.04 3.68 3.85 1idfA1 PRO 24 HD3 0.01 0.31 0.02 -0.04 3.65 3.94 1idfA1 GLU 25 H 0.03 0.09 0.15 -0.55 8.60 8.32 1idfA1 GLU 25 HA 0.02 0.11 0.46 -0.75 4.29 4.12 1idfA1 GLU 25 HB2 -0.01 -0.06 0.14 -0.04 2.09 2.12 1idfA1 GLU 25 HB3 -0.07 0.20 0.19 -0.04 1.99 2.26 1idfA1 GLU 25 HG2 -0.10 0.04 0.05 -0.04 2.34 2.29 1idfA1 GLU 25 HG3 -0.02 -0.07 0.11 -0.04 2.34 2.31 1idfA1 ASN 26 H 0.05 -0.05 -0.25 -0.55 8.53 7.74 1idfA1 ASN 26 HA 0.05 0.46 0.82 -0.75 4.76 5.34 1idfA1 ASN 26 HB2 0.02 -0.03 0.08 -0.04 2.88 2.90 1idfA1 ASN 26 HB3 0.02 0.06 -0.04 -0.04 2.79 2.78 1idfA1 ASN 26 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 1idfA1 ASN 26 HD22 0.01 0.06 -0.05 -0.04 7.74 7.72 1idfA1 PRO 27 HA 0.00 0.17 0.53 -0.51 4.44 4.63 1idfA1 PRO 27 HB2 -0.13 0.09 -0.04 -0.04 2.28 2.16 1idfA1 PRO 27 HB3 -0.04 0.02 -0.01 -0.04 2.02 1.95 1idfA1 PRO 27 HG2 -0.23 -0.09 -0.06 -0.04 2.03 1.61 1idfA1 PRO 27 HG3 -0.27 0.06 -0.08 -0.04 2.03 1.70 1idfA1 PRO 27 HD2 0.14 0.14 -0.05 -0.04 3.68 3.88 1idfA1 PRO 27 HD3 0.27 0.32 -0.52 -0.04 3.65 3.68 1idfA1 ILE 28 H 0.03 0.39 0.28 -0.55 8.25 8.41 1idfA1 ILE 28 HA -0.07 0.25 0.88 -0.75 4.18 4.48 1idfA1 ILE 28 HB 0.19 -0.05 0.14 -0.04 1.89 2.13 1idfA1 ILE 28 HG12 0.01 0.04 -0.14 -0.04 1.49 1.37 1idfA1 ILE 28 HG13 0.06 -0.03 -0.31 -0.04 1.21 0.89 1idfA1 ILE 28 HG23 -0.20 -0.01 -0.15 -0.04 0.93 0.53 1idfA1 ILE 28 HD13 0.18 0.00 -0.25 -0.04 0.88 0.77 1idfA1 ILE 29 H -0.20 0.38 0.12 -0.55 8.25 7.99 1idfA1 ILE 29 HA -0.03 0.36 0.99 -0.75 4.18 4.75 1idfA1 ILE 29 HB -0.59 -0.13 0.05 -0.04 1.89 1.18 1idfA1 ILE 29 HG12 -0.17 0.13 -0.04 -0.04 1.49 1.36 1idfA1 ILE 29 HG13 -0.28 -0.05 -0.50 -0.04 1.21 0.34 1idfA1 ILE 29 HG23 0.11 0.03 -0.19 -0.04 0.93 0.84 1idfA1 ILE 29 HD13 -0.51 -0.03 -0.12 -0.04 0.88 0.17 1idfA1 PRO 30 HA 0.14 0.21 0.93 -0.51 4.44 5.21 1idfA1 PRO 30 HB2 -0.02 -0.10 -0.05 -0.04 2.28 2.07 1idfA1 PRO 30 HB3 -0.10 0.02 0.04 -0.04 2.02 1.94 1idfA1 PRO 30 HG2 0.07 -0.04 0.02 -0.04 2.03 2.04 1idfA1 PRO 30 HG3 0.01 0.09 -0.04 -0.04 2.03 2.04 1idfA1 PRO 30 HD2 0.07 0.39 0.31 -0.04 3.68 4.40 1idfA1 PRO 30 HD3 -0.12 0.09 -0.03 -0.04 3.65 3.54 1idfA1 TYR 31 H 0.04 0.51 0.32 -0.55 8.29 8.61 1idfA1 TYR 31 HA 0.05 0.31 0.88 -0.75 4.56 5.05 1idfA1 TYR 31 HB2 -0.06 0.02 -0.01 -0.04 3.06 2.97 1idfA1 TYR 31 HB3 0.15 0.07 -0.16 -0.04 2.98 3.00 1idfA1 TYR 31 HD2 0.02 0.05 -0.23 -0.04 7.15 6.95 1idfA1 TYR 31 HE2 -0.05 -0.02 -0.21 -0.04 6.85 6.54 1idfA1 ILE 32 H 0.04 0.74 0.35 -0.55 8.25 8.83 1idfA1 ILE 32 HA -0.22 0.22 0.76 -0.75 4.18 4.19 1idfA1 ILE 32 HB -0.00 0.11 0.20 -0.04 1.89 2.15 1idfA1 ILE 32 HG12 -0.09 -0.03 -0.36 -0.04 1.49 0.97 1idfA1 ILE 32 HG13 -0.09 0.02 -0.39 -0.04 1.21 0.71 1idfA1 ILE 32 HG23 -0.00 -0.06 -0.11 -0.04 0.93 0.72 1idfA1 ILE 32 HD13 0.00 0.01 -0.23 -0.04 0.88 0.62 1idfA1 GLU 33 H -0.15 0.21 0.10 -0.55 8.60 8.22 1idfA1 GLU 33 HA 0.11 0.09 0.51 -0.75 4.29 4.24 1idfA1 GLU 33 HB2 0.03 0.05 0.08 -0.04 2.09 2.22 1idfA1 GLU 33 HB3 0.01 -0.04 0.13 -0.04 1.99 2.04 1idfA1 GLU 33 HG2 0.04 0.02 -0.28 -0.04 2.34 2.08 1idfA1 GLU 33 HG3 0.06 0.01 -0.08 -0.04 2.34 2.29 1idfA1 GLY 34 H 0.02 0.03 -0.10 -0.55 8.43 7.84 1idfA1 GLY 34 HA2 0.04 0.12 0.29 -0.51 4.01 3.95 1idfA1 GLY 34 HA3 0.04 0.12 0.84 -0.51 4.01 4.49 1idfA1 ASP 35 H 0.05 0.56 0.31 -0.55 8.40 8.77 1idfA1 ASP 35 HA 0.04 0.12 0.72 -0.75 4.63 4.76 1idfA1 ASP 35 HB2 0.06 -0.03 0.12 -0.04 2.71 2.82 1idfA1 ASP 35 HB3 0.06 0.02 0.18 -0.04 2.70 2.92 1idfA1 GLY 36 H 0.03 0.17 0.19 -0.55 8.43 8.27 1idfA1 GLY 36 HA2 0.02 0.06 0.36 -0.51 4.01 3.94 1idfA1 GLY 36 HA3 0.04 0.11 0.15 -0.51 4.01 3.80 1idfA1 ILE 37 H 0.05 0.73 0.30 -0.55 8.25 8.78 1idfA1 ILE 37 HA 0.03 -0.09 0.31 -0.75 4.18 3.68 1idfA1 ILE 37 HB 0.03 -0.07 0.06 -0.04 1.89 1.87 1idfA1 ILE 37 HG12 0.09 0.14 0.03 -0.04 1.49 1.71 1idfA1 ILE 37 HG13 0.15 0.01 -0.15 -0.04 1.21 1.18 1idfA1 ILE 37 HG23 0.04 0.01 -0.04 -0.04 0.93 0.90 1idfA1 ILE 37 HD13 -0.12 0.02 -0.10 -0.04 0.88 0.64 1idfA1 GLY 38 H 0.06 0.54 -0.58 -0.55 8.43 7.90 1idfA1 GLY 38 HA2 0.06 -0.04 0.48 -0.51 4.01 4.01 1idfA1 GLY 38 HA3 0.05 0.14 0.10 -0.51 4.01 3.80 1idfA1 VAL 39 H 0.03 0.35 -0.34 -0.55 8.24 7.73 1idfA1 VAL 39 HA 0.02 0.08 0.12 -0.75 4.13 3.61 1idfA1 VAL 39 HB 0.01 0.04 0.12 -0.04 2.12 2.25 1idfA1 VAL 39 HG13 0.02 0.01 0.02 -0.04 0.97 0.98 1idfA1 VAL 39 HG23 0.01 0.05 -0.04 -0.04 0.95 0.94 1idfA1 ASP 40 H 0.02 0.40 -0.55 -0.55 8.40 7.73 1idfA1 ASP 40 HA 0.00 0.27 1.08 -0.75 4.63 5.23 1idfA1 ASP 40 HB2 0.01 0.07 0.14 -0.04 2.71 2.89 1idfA1 ASP 40 HB3 0.01 -0.03 -0.01 -0.04 2.70 2.63 1idfA1 VAL 41 H 0.03 0.38 0.14 -0.55 8.24 8.24 1idfA1 VAL 41 HA 0.01 0.06 0.31 -0.75 4.13 3.76 1idfA1 VAL 41 HB 0.05 -0.03 0.08 -0.04 2.12 2.18 1idfA1 VAL 41 HG13 0.03 0.02 -0.15 -0.04 0.97 0.83 1idfA1 VAL 41 HG23 0.09 0.05 -0.00 -0.04 0.95 1.05 1idfA1 THR 42 H 0.01 0.53 0.07 -0.55 8.28 8.33 1idfA1 THR 42 HA -0.08 0.02 0.47 -0.75 4.39 4.04 1idfA1 THR 42 HB 0.02 0.13 0.13 -0.04 4.32 4.55 1idfA1 THR 42 HG23 -0.01 -0.02 -0.13 -0.04 1.22 1.01 1idfA1 PRO 43 HA -0.15 0.02 0.60 -0.51 4.44 4.41 1idfA1 PRO 43 HB2 -0.04 0.08 0.05 -0.04 2.28 2.34 1idfA1 PRO 43 HB3 -0.05 0.00 0.08 -0.04 2.02 2.01 1idfA1 PRO 43 HG2 -0.02 0.10 0.05 -0.04 2.03 2.12 1idfA1 PRO 43 HG3 -0.06 0.01 -0.00 -0.04 2.03 1.94 1idfA1 PRO 43 HD2 -0.02 0.17 -0.30 -0.04 3.68 3.49 1idfA1 PRO 43 HD3 -0.02 0.06 -0.08 -0.04 3.65 3.57 1idfA1 ALA 44 H -0.05 0.32 -0.37 -0.55 8.40 7.76 1idfA1 ALA 44 HA -0.05 0.06 0.34 -0.75 4.34 3.94 1idfA1 ALA 44 HB3 -0.01 0.00 0.06 -0.04 1.41 1.43 1idfA1 MET 45 H -0.09 0.46 -0.06 -0.55 8.47 8.23 1idfA1 MET 45 HA -0.06 -0.00 0.37 -0.75 4.52 4.08 1idfA1 MET 45 HB2 -0.06 -0.03 0.03 -0.04 2.15 2.05 1idfA1 MET 45 HB3 -0.19 0.12 0.13 -0.04 2.03 2.06 1idfA1 MET 45 HG2 -0.03 -0.04 -0.05 -0.04 2.63 2.46 1idfA1 MET 45 HG3 -0.04 0.01 -0.24 -0.04 2.56 2.26 1idfA1 MET 45 HE3 -0.34 0.01 -0.12 -0.04 2.10 1.62 1idfA1 LEU 46 H -0.32 0.43 -0.14 -0.55 8.37 7.79 1idfA1 LEU 46 HA -0.49 0.02 0.29 -0.75 4.35 3.41 1idfA1 LEU 46 HB2 -0.36 0.03 0.13 -0.04 1.64 1.40 1idfA1 LEU 46 HB3 -0.66 0.00 0.03 -0.04 1.64 0.97 1idfA1 LEU 46 HG -0.62 0.21 -0.01 -0.04 1.64 1.17 1idfA1 LEU 46 HD13 -0.57 -0.01 -0.05 -0.04 0.93 0.26 1idfA1 LEU 46 HD23 -1.95 -0.02 -0.07 -0.04 0.89 -1.19 1idfA1 LYS 47 H -0.12 0.41 -0.13 -0.55 8.42 8.02 1idfA1 LYS 47 HA -0.02 0.00 0.28 -0.75 4.32 3.82 1idfA1 LYS 47 HB2 -0.06 0.16 0.18 -0.04 1.87 2.11 1idfA1 LYS 47 HB3 -0.04 0.03 0.02 -0.04 1.79 1.76 1idfA1 LYS 47 HG2 -0.03 -0.03 -0.00 -0.04 1.46 1.36 1idfA1 LYS 47 HG3 -0.02 -0.01 -0.01 -0.04 1.46 1.39 1idfA1 LYS 47 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.65 1idfA1 LYS 47 HD3 -0.04 0.02 0.04 -0.04 1.68 1.66 1idfA1 LYS 47 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 1idfA1 LYS 47 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 1idfA1 VAL 48 H -0.04 0.51 -0.19 -0.55 8.24 7.97 1idfA1 VAL 48 HA -0.01 0.04 0.21 -0.75 4.13 3.62 1idfA1 VAL 48 HB -0.04 -0.01 0.05 -0.04 2.12 2.08 1idfA1 VAL 48 HG13 -0.06 0.11 0.06 -0.04 0.97 1.04 1idfA1 VAL 48 HG23 -0.01 0.00 -0.16 -0.04 0.95 0.74 1idfA1 VAL 49 H 0.05 0.62 -0.01 -0.55 8.24 8.34 1idfA1 VAL 49 HA 0.10 0.03 0.52 -0.75 4.13 4.04 1idfA1 VAL 49 HB 0.31 0.12 0.16 -0.04 2.12 2.68 1idfA1 VAL 49 HG13 0.30 -0.01 -0.13 -0.04 0.97 1.08 1idfA1 VAL 49 HG23 0.14 -0.00 0.00 -0.04 0.95 1.04 1idfA1 ASP 50 H 0.16 0.66 -0.05 -0.55 8.40 8.62 1idfA1 ASP 50 HA 0.17 -0.03 0.24 -0.75 4.63 4.26 1idfA1 ASP 50 HB2 0.09 0.19 0.13 -0.04 2.71 3.08 1idfA1 ASP 50 HB3 0.10 -0.04 0.04 -0.04 2.70 2.76 1idfA1 ALA 51 H 0.05 0.29 -0.52 -0.55 8.40 7.67 1idfA1 ALA 51 HA 0.02 0.04 0.44 -0.75 4.34 4.08 1idfA1 ALA 51 HB3 -0.00 0.04 0.08 -0.04 1.41 1.49 1idfA1 ALA 52 H 0.04 0.50 -0.05 -0.55 8.40 8.35 1idfA1 ALA 52 HA -0.02 0.05 0.34 -0.75 4.34 3.96 1idfA1 ALA 52 HB3 0.02 0.04 0.16 -0.04 1.41 1.60 1idfA1 VAL 53 H 0.08 0.42 -0.27 -0.55 8.24 7.92 1idfA1 VAL 53 HA -0.08 0.04 0.93 -0.75 4.13 4.26 1idfA1 VAL 53 HB 0.24 -0.06 0.04 -0.04 2.12 2.30 1idfA1 VAL 53 HG13 0.27 0.07 -0.10 -0.04 0.97 1.17 1idfA1 VAL 53 HG23 0.16 0.04 -0.16 -0.04 0.95 0.95 1idfA1 GLU 54 H 0.02 0.44 -0.09 -0.55 8.60 8.43 1idfA1 GLU 54 HA 0.01 -0.03 0.44 -0.75 4.29 3.95 1idfA1 GLU 54 HB2 0.02 0.02 0.13 -0.04 2.09 2.23 1idfA1 GLU 54 HB3 0.01 0.10 0.23 -0.04 1.99 2.29 1idfA1 GLU 54 HG2 0.01 -0.04 -0.01 -0.04 2.34 2.25 1idfA1 GLU 54 HG3 -0.01 0.01 -0.18 -0.04 2.34 2.12 1idfA1 LYS 55 H -0.05 0.31 -0.39 -0.55 8.42 7.73 1idfA1 LYS 55 HA -0.05 0.11 0.57 -0.75 4.32 4.20 1idfA1 LYS 55 HB2 -0.04 0.05 0.06 -0.04 1.87 1.89 1idfA1 LYS 55 HB3 -0.07 0.03 0.08 -0.04 1.79 1.78 1idfA1 LYS 55 HG2 -0.06 -0.01 -0.11 -0.04 1.46 1.23 1idfA1 LYS 55 HG3 -0.04 -0.05 0.04 -0.04 1.46 1.37 1idfA1 LYS 55 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.57 1idfA1 LYS 55 HD3 -0.04 0.17 -0.02 -0.04 1.68 1.74 1idfA1 LYS 55 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.87 1idfA1 LYS 55 HE3 -0.03 -0.05 -0.01 -0.04 2.99 2.86 1idfA1 ALA 56 H -0.20 0.33 -0.11 -0.55 8.40 7.88 1idfA1 ALA 56 HA -0.25 0.09 0.24 -0.75 4.34 3.67 1idfA1 ALA 56 HB3 -0.72 -0.01 0.05 -0.04 1.41 0.69 1idfA1 TYR 57 H -0.24 0.49 -0.15 -0.55 8.29 7.84 1idfA1 TYR 57 HA -0.12 0.19 0.74 -0.75 4.56 4.63 1idfA1 TYR 57 HB2 -0.19 0.06 0.16 -0.04 3.06 3.05 1idfA1 TYR 57 HB3 -0.20 -0.03 0.17 -0.04 2.98 2.87 1idfA1 TYR 57 HD2 -0.29 0.08 -0.02 -0.04 7.15 6.88 1idfA1 TYR 57 HE2 -0.28 0.00 -0.03 -0.04 6.85 6.51 1idfA1 LYS 58 H -0.06 0.42 -0.70 -0.55 8.42 7.52 1idfA1 LYS 58 HA -0.03 0.26 0.27 -0.75 4.32 4.07 1idfA1 LYS 58 HB2 -0.01 -0.06 -0.19 -0.04 1.87 1.57 1idfA1 LYS 58 HB3 -0.01 -0.05 0.16 -0.04 1.79 1.85 1idfA1 LYS 58 HG2 -0.02 -0.08 0.07 -0.04 1.46 1.40 1idfA1 LYS 58 HG3 -0.03 0.16 0.11 -0.04 1.46 1.66 1idfA1 LYS 58 HD2 -0.04 0.13 0.01 -0.04 1.69 1.76 1idfA1 LYS 58 HD3 -0.02 -0.07 -0.02 -0.04 1.68 1.54 1idfA1 LYS 58 HE2 -0.02 -0.06 0.02 -0.04 2.99 2.90 1idfA1 LYS 58 HE3 -0.03 0.04 0.04 -0.04 2.99 3.00 1idfA1 GLY 59 H 0.01 -0.01 -0.76 -0.55 8.43 7.13 1idfA1 GLY 59 HA2 0.01 -0.02 0.30 -0.51 4.01 3.78 1idfA1 GLY 59 HA3 -0.00 0.13 0.86 -0.51 4.01 4.49 1idfA1 GLU 60 H 0.01 0.77 0.23 -0.55 8.60 9.06 1idfA1 GLU 60 HA -0.03 0.10 0.43 -0.75 4.29 4.03 1idfA1 GLU 60 HB2 -0.04 0.12 0.15 -0.04 2.09 2.27 1idfA1 GLU 60 HB3 -0.11 -0.05 -0.02 -0.04 1.99 1.77 1idfA1 GLU 60 HG2 -0.05 -0.05 0.02 -0.04 2.34 2.21 1idfA1 GLU 60 HG3 -0.04 -0.01 0.03 -0.04 2.34 2.28 1idfA1 ARG 61 H -0.04 0.12 -0.08 -0.55 8.46 7.90 1idfA1 ARG 61 HA -0.11 0.23 0.86 -0.75 4.34 4.57 1idfA1 ARG 61 HB2 -0.39 -0.10 0.01 -0.04 1.90 1.38 1idfA1 ARG 61 HB3 -0.58 0.16 0.13 -0.04 1.80 1.47 1idfA1 ARG 61 HG2 -0.39 0.01 -0.51 -0.04 1.67 0.74 1idfA1 ARG 61 HG3 -0.93 -0.08 -0.04 -0.04 1.67 0.57 1idfA1 ARG 61 HD2 -0.65 0.11 0.04 -0.04 3.22 2.69 1idfA1 ARG 61 HD3 -0.61 -0.03 -0.04 -0.04 3.22 2.50 1idfA1 LYS 62 H 0.06 0.61 0.18 -0.55 8.42 8.73 1idfA1 LYS 62 HA 0.08 -0.01 0.52 -0.75 4.32 4.15 1idfA1 LYS 62 HB2 0.03 0.12 -0.27 -0.04 1.87 1.71 1idfA1 LYS 62 HB3 0.02 -0.05 -0.09 -0.04 1.79 1.63 1idfA1 LYS 62 HG2 0.03 0.10 -0.19 -0.04 1.46 1.35 1idfA1 LYS 62 HG3 0.05 -0.03 0.02 -0.04 1.46 1.46 1idfA1 LYS 62 HD2 0.03 0.02 -0.05 -0.04 1.69 1.65 1idfA1 LYS 62 HD3 0.02 -0.03 -0.09 -0.04 1.68 1.54 1idfA1 LYS 62 HE2 0.05 0.01 -0.04 -0.04 2.99 2.97 1idfA1 LYS 62 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.97 1idfA1 ILE 63 H 0.02 0.07 0.07 -0.55 8.25 7.86 1idfA1 ILE 63 HA -0.16 0.23 0.71 -0.75 4.18 4.20 1idfA1 ILE 63 HB -0.50 -0.09 0.05 -0.04 1.89 1.31 1idfA1 ILE 63 HG12 -0.39 0.10 -0.06 -0.04 1.49 1.10 1idfA1 ILE 63 HG13 0.04 -0.06 -0.08 -0.04 1.21 1.07 1idfA1 ILE 63 HG23 -1.40 0.00 -0.28 -0.04 0.93 -0.79 1idfA1 ILE 63 HD13 -0.42 -0.01 -0.10 -0.04 0.88 0.30 1idfA1 SER 64 H -0.21 0.71 0.21 -0.55 8.46 8.63 1idfA1 SER 64 HA -0.03 0.06 0.80 -0.75 4.49 4.57 1idfA1 SER 64 HB2 -0.05 0.15 0.03 -0.04 3.95 4.05 1idfA1 SER 64 HB3 -0.02 -0.05 0.04 -0.04 3.93 3.86 1idfA1 TRP 65 H 0.26 0.10 0.09 -0.55 7.97 7.87 1idfA1 TRP 65 HA 0.04 0.24 0.54 -0.75 4.62 4.69 1idfA1 TRP 65 HB2 -0.02 -0.04 0.11 -0.04 3.23 3.23 1idfA1 TRP 65 HB3 -0.06 -0.03 -0.01 -0.04 3.23 3.09 1idfA1 TRP 65 HD1 -0.05 0.02 -0.02 -0.04 7.22 7.13 1idfA1 TRP 65 HE1 -0.04 0.00 -0.03 -0.04 10.20 10.08 1idfA1 TRP 65 HE3 0.02 0.18 -0.06 -0.04 7.59 7.68 1idfA1 TRP 65 HZ2 -0.05 -0.04 -0.07 -0.04 7.44 7.25 1idfA1 TRP 65 HZ3 -0.01 0.03 -0.16 -0.04 7.13 6.95 1idfA1 TRP 65 HH2 -0.06 -0.02 -0.11 -0.04 7.19 6.96 1idfA1 MET 66 H 0.36 0.38 0.17 -0.55 8.47 8.83 1idfA1 MET 66 HA 0.10 0.12 0.77 -0.75 4.52 4.76 1idfA1 MET 66 HB2 -0.04 0.08 -0.10 -0.04 2.15 2.05 1idfA1 MET 66 HB3 -0.08 -0.04 -0.03 -0.04 2.03 1.85 1idfA1 MET 66 HG2 -0.13 -0.01 -0.37 -0.04 2.63 2.07 1idfA1 MET 66 HG3 -0.07 0.19 -0.05 -0.04 2.56 2.59 1idfA1 MET 66 HE3 -0.34 -0.02 -0.12 -0.04 2.10 1.57 1idfA1 GLU 67 H -0.08 0.16 0.14 -0.55 8.60 8.28 1idfA1 GLU 67 HA -0.92 0.19 0.62 -0.75 4.29 3.43 1idfA1 GLU 67 HB2 -0.20 -0.02 0.13 -0.04 2.09 1.96 1idfA1 GLU 67 HB3 -0.28 0.00 0.13 -0.04 1.99 1.80 1idfA1 GLU 67 HG2 -0.79 0.14 0.05 -0.04 2.34 1.69 1idfA1 GLU 67 HG3 -0.98 0.00 0.10 -0.04 2.34 1.42 1idfA1 ILE 68 H -0.55 0.51 0.36 -0.55 8.25 8.02 1idfA1 ILE 68 HA -0.50 0.21 0.76 -0.75 4.18 3.90 1idfA1 ILE 68 HB -0.11 -0.12 0.05 -0.04 1.89 1.67 1idfA1 ILE 68 HG12 -0.15 0.05 -0.15 -0.04 1.49 1.20 1idfA1 ILE 68 HG13 -0.17 -0.07 -0.33 -0.04 1.21 0.60 1idfA1 ILE 68 HG23 -0.13 0.03 -0.18 -0.04 0.93 0.61 1idfA1 ILE 68 HD13 -0.02 0.00 -0.18 -0.04 0.88 0.63 1idfA1 TYR 69 H -0.03 0.18 0.11 -0.55 8.29 8.01 1idfA1 TYR 69 HA -0.09 0.17 1.10 -0.75 4.56 4.98 1idfA1 TYR 69 HB2 -0.08 -0.00 -0.03 -0.04 3.06 2.91 1idfA1 TYR 69 HB3 -0.18 -0.06 -0.17 -0.04 2.98 2.53 1idfA1 TYR 69 HD2 -0.09 -0.07 -0.16 -0.04 7.15 6.79 1idfA1 TYR 69 HE2 -0.09 0.06 -0.16 -0.04 6.85 6.62 1idfA1 THR 70 H 0.06 0.22 0.17 -0.55 8.28 8.18 1idfA1 THR 70 HA 0.08 0.19 0.34 -0.75 4.39 4.24 1idfA1 THR 70 HB 0.05 -0.07 -0.01 -0.04 4.32 4.25 1idfA1 THR 70 HG23 0.09 0.01 -0.01 -0.04 1.22 1.27 1idfA1 GLY 71 H 0.13 0.71 0.32 -0.55 8.43 9.04 1idfA1 GLY 71 HA2 0.37 0.12 0.40 -0.51 4.01 4.40 1idfA1 GLY 71 HA3 0.16 0.00 0.57 -0.51 4.01 4.23 1idfA1 GLU 72 H 0.17 0.11 0.24 -0.55 8.60 8.58 1idfA1 GLU 72 HA -0.07 0.12 0.40 -0.75 4.29 3.99 1idfA1 GLU 72 HB2 0.24 0.04 0.17 -0.04 2.09 2.50 1idfA1 GLU 72 HB3 0.09 -0.08 0.25 -0.04 1.99 2.21 1idfA1 GLU 72 HG2 0.08 -0.02 0.04 -0.04 2.34 2.40 1idfA1 GLU 72 HG3 0.02 0.04 -0.11 -0.04 2.34 2.25 1idfA1 LYS 73 H -0.01 0.10 -0.04 -0.55 8.42 7.92 1idfA1 LYS 73 HA -0.11 0.08 0.38 -0.75 4.32 3.91 1idfA1 LYS 73 HB2 -0.00 0.01 0.08 -0.04 1.87 1.91 1idfA1 LYS 73 HB3 0.02 -0.01 -0.00 -0.04 1.79 1.77 1idfA1 LYS 73 HG2 0.10 0.03 -0.16 -0.04 1.46 1.39 1idfA1 LYS 73 HG3 -0.13 0.02 0.03 -0.04 1.46 1.33 1idfA1 LYS 73 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.64 1idfA1 LYS 73 HD3 0.06 -0.03 0.00 -0.04 1.68 1.66 1idfA1 LYS 73 HE2 0.21 0.04 -0.05 -0.04 2.99 3.15 1idfA1 LYS 73 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 1idfA1 SER 74 H -0.13 0.19 -0.72 -0.55 8.46 7.25 1idfA1 SER 74 HA -0.50 0.04 0.34 -0.75 4.49 3.62 1idfA1 SER 74 HB2 -0.05 -0.19 -0.28 -0.04 3.95 3.39 1idfA1 SER 74 HB3 -0.20 0.32 0.02 -0.04 3.93 4.02 1idfA1 THR 75 H -0.46 0.37 -0.15 -0.55 8.28 7.50 1idfA1 THR 75 HA -0.33 0.12 0.09 -0.75 4.39 3.50 1idfA1 THR 75 HB -0.34 -0.10 -0.05 -0.04 4.32 3.78 1idfA1 THR 75 HG23 -1.34 0.01 -0.09 -0.04 1.22 -0.24 1idfA1 GLN 76 HE21 -0.05 -0.00 -0.07 -0.04 6.97 6.80 1idfA1 GLN 76 HE22 -0.09 -0.05 -0.16 -0.04 7.69 7.35 1idfA1 GLN 76 H -0.26 0.24 -0.39 -0.55 8.47 7.51 1idfA1 GLN 76 HA -0.15 0.03 0.26 -0.75 4.36 3.74 1idfA1 GLN 76 HB2 -0.19 0.09 0.05 -0.04 2.15 2.06 1idfA1 GLN 76 HB3 -0.15 0.01 -0.11 -0.04 2.02 1.73 1idfA1 GLN 76 HG2 -0.11 -0.02 -0.04 -0.04 2.40 2.19 1idfA1 GLN 76 HG3 -0.08 -0.04 -0.03 -0.04 2.39 2.19 1idfA1 VAL 77 H -0.42 0.27 -0.45 -0.55 8.24 7.10 1idfA1 VAL 77 HA -0.33 0.06 0.63 -0.75 4.13 3.74 1idfA1 VAL 77 HB -0.93 0.12 0.12 -0.04 2.12 1.39 1idfA1 VAL 77 HG13 -1.25 -0.03 -0.11 -0.04 0.97 -0.45 1idfA1 VAL 77 HG23 -0.67 -0.04 -0.07 -0.04 0.95 0.13 1idfA1 TYR 78 H -0.31 0.37 -0.15 -0.55 8.29 7.66 1idfA1 TYR 78 HA -0.10 0.22 0.85 -0.75 4.56 4.76 1idfA1 TYR 78 HB2 -0.13 -0.21 0.23 -0.04 3.06 2.91 1idfA1 TYR 78 HB3 -0.08 -0.05 0.10 -0.04 2.98 2.91 1idfA1 TYR 78 HD2 -0.11 0.09 -0.11 -0.04 7.15 6.98 1idfA1 TYR 78 HE2 -0.03 -0.02 -0.13 -0.04 6.85 6.62 1idfA1 GLY 79 H 0.08 0.15 0.21 -0.55 8.43 8.32 1idfA1 GLY 79 HA2 -0.02 0.26 0.99 -0.51 4.01 4.73 1idfA1 GLY 79 HA3 -0.01 -0.05 0.30 -0.51 4.01 3.74 1idfA1 GLN 80 HE21 -0.03 0.06 -0.03 -0.04 6.97 6.93 1idfA1 GLN 80 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.63 1idfA1 GLN 80 H -0.03 0.20 0.16 -0.55 8.47 8.25 1idfA1 GLN 80 HA -0.14 0.10 0.20 -0.75 4.36 3.76 1idfA1 GLN 80 HB2 -0.01 0.02 0.16 -0.04 2.15 2.27 1idfA1 GLN 80 HB3 0.04 0.01 -0.04 -0.04 2.02 1.99 1idfA1 GLN 80 HG2 0.04 -0.00 0.01 -0.04 2.40 2.41 1idfA1 GLN 80 HG3 0.02 -0.02 0.06 -0.04 2.39 2.41 1idfA1 ASP 81 H -0.01 -0.02 -0.57 -0.55 8.40 7.25 1idfA1 ASP 81 HA 0.14 0.11 0.49 -0.75 4.63 4.62 1idfA1 ASP 81 HB2 0.02 -0.05 0.03 -0.04 2.71 2.67 1idfA1 ASP 81 HB3 0.03 0.02 -0.09 -0.04 2.70 2.62 1idfA1 VAL 82 H -0.16 0.58 -0.17 -0.55 8.24 7.93 1idfA1 VAL 82 HA 0.01 0.10 1.13 -0.75 4.13 4.62 1idfA1 VAL 82 HB -0.01 -0.05 -0.10 -0.04 2.12 1.91 1idfA1 VAL 82 HG13 0.08 0.03 -0.00 -0.04 0.97 1.04 1idfA1 VAL 82 HG23 0.03 -0.02 -0.17 -0.04 0.95 0.75 1idfA1 TRP 83 H 0.21 0.20 0.16 -0.55 7.97 7.99 1idfA1 TRP 83 HA 0.03 0.16 0.66 -0.75 4.62 4.72 1idfA1 TRP 83 HB2 0.02 0.04 0.12 -0.04 3.23 3.37 1idfA1 TRP 83 HB3 0.02 -0.06 0.07 -0.04 3.23 3.21 1idfA1 TRP 83 HD1 0.02 0.13 -0.00 -0.04 7.22 7.33 1idfA1 TRP 83 HE1 0.01 0.10 -0.04 -0.04 10.20 10.24 1idfA1 TRP 83 HE3 0.01 -0.12 -0.01 -0.04 7.59 7.43 1idfA1 TRP 83 HZ2 0.00 0.06 -0.01 -0.04 7.44 7.44 1idfA1 TRP 83 HZ3 -0.00 -0.14 -0.14 -0.04 7.13 6.81 1idfA1 TRP 83 HH2 -0.01 -0.03 -0.03 -0.04 7.19 7.08 1idfA1 LEU 84 H 0.14 0.17 -0.12 -0.55 8.37 8.01 1idfA1 LEU 84 HA 0.11 0.16 0.78 -0.75 4.35 4.64 1idfA1 LEU 84 HB2 0.12 -0.01 -0.14 -0.04 1.64 1.57 1idfA1 LEU 84 HB3 0.11 -0.04 0.08 -0.04 1.64 1.75 1idfA1 LEU 84 HG 0.06 0.03 -0.19 -0.04 1.64 1.50 1idfA1 LEU 84 HD13 0.07 0.02 -0.04 -0.04 0.93 0.93 1idfA1 LEU 84 HD23 0.06 0.00 -0.13 -0.04 0.89 0.79 1idfA1 PRO 85 HA 0.03 0.05 0.51 -0.51 4.44 4.52 1idfA1 PRO 85 HB2 0.04 -0.07 -0.00 -0.04 2.28 2.22 1idfA1 PRO 85 HB3 0.17 0.10 0.03 -0.04 2.02 2.27 1idfA1 PRO 85 HG2 0.16 -0.13 0.14 -0.04 2.03 2.16 1idfA1 PRO 85 HG3 0.39 0.10 0.02 -0.04 2.03 2.49 1idfA1 PRO 85 HD2 0.12 0.20 0.18 -0.04 3.68 4.14 1idfA1 PRO 85 HD3 0.16 0.16 -0.20 -0.04 3.65 3.72 1idfA1 ALA 86 H -0.01 0.16 0.17 -0.55 8.40 8.17 1idfA1 ALA 86 HA 0.02 0.09 0.28 -0.75 4.34 3.99 1idfA1 ALA 86 HB3 -0.00 0.03 0.12 -0.04 1.41 1.52 1idfA1 GLU 87 H -0.00 0.04 -0.36 -0.55 8.60 7.73 1idfA1 GLU 87 HA 0.03 0.07 0.35 -0.75 4.29 3.98 1idfA1 GLU 87 HB2 -0.01 0.03 0.07 -0.04 2.09 2.14 1idfA1 GLU 87 HB3 0.05 -0.08 0.04 -0.04 1.99 1.95 1idfA1 GLU 87 HG2 0.06 -0.03 -0.23 -0.04 2.34 2.11 1idfA1 GLU 87 HG3 0.04 0.05 -0.00 -0.04 2.34 2.38 1idfA1 THR 88 H 0.07 0.23 -0.13 -0.55 8.28 7.90 1idfA1 THR 88 HA 0.04 0.01 0.32 -0.75 4.39 4.01 1idfA1 THR 88 HB 0.06 0.10 0.07 -0.04 4.32 4.51 1idfA1 THR 88 HG23 0.03 -0.01 -0.16 -0.04 1.22 1.04 1idfA1 LEU 89 H 0.04 0.32 -0.39 -0.55 8.37 7.79 1idfA1 LEU 89 HA 0.03 0.03 0.19 -0.75 4.35 3.85 1idfA1 LEU 89 HB2 0.03 0.18 0.11 -0.04 1.64 1.92 1idfA1 LEU 89 HB3 0.03 0.03 -0.01 -0.04 1.64 1.65 1idfA1 LEU 89 HG 0.04 -0.04 -0.10 -0.04 1.64 1.50 1idfA1 LEU 89 HD13 0.03 0.00 -0.06 -0.04 0.93 0.86 1idfA1 LEU 89 HD23 0.03 -0.00 -0.12 -0.04 0.89 0.76 1idfA1 ASP 90 H 0.04 0.41 -0.25 -0.55 8.40 8.05 1idfA1 ASP 90 HA 0.03 0.04 0.31 -0.75 4.63 4.27 1idfA1 ASP 90 HB2 0.04 0.15 0.18 -0.04 2.71 3.04 1idfA1 ASP 90 HB3 0.04 -0.02 0.03 -0.04 2.70 2.70 1idfA1 LEU 91 H 0.07 0.39 -0.05 -0.55 8.37 8.24 1idfA1 LEU 91 HA 0.24 0.05 0.41 -0.75 4.35 4.29 1idfA1 LEU 91 HB2 0.06 0.01 0.01 -0.04 1.64 1.68 1idfA1 LEU 91 HB3 0.10 0.02 0.03 -0.04 1.64 1.74 1idfA1 LEU 91 HG 0.09 0.03 -0.03 -0.04 1.64 1.69 1idfA1 LEU 91 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.80 1idfA1 LEU 91 HD23 0.20 0.01 -0.06 -0.04 0.89 1.00 1idfA1 ILE 92 H 0.07 0.43 -0.33 -0.55 8.25 7.86 1idfA1 ILE 92 HA 0.09 0.09 0.40 -0.75 4.18 4.01 1idfA1 ILE 92 HB 0.04 0.06 0.00 -0.04 1.89 1.96 1idfA1 ILE 92 HG12 0.04 -0.02 -0.16 -0.04 1.49 1.31 1idfA1 ILE 92 HG13 0.04 0.17 -0.06 -0.04 1.21 1.32 1idfA1 ILE 92 HG23 0.03 -0.00 -0.29 -0.04 0.93 0.63 1idfA1 ILE 92 HD13 0.02 -0.04 -0.20 -0.04 0.88 0.62 1idfA1 ARG 93 H 0.05 0.32 -0.12 -0.55 8.46 8.16 1idfA1 ARG 93 HA 0.03 0.08 0.27 -0.75 4.34 3.97 1idfA1 ARG 93 HB2 0.03 -0.01 0.07 -0.04 1.90 1.95 1idfA1 ARG 93 HB3 0.02 0.04 0.07 -0.04 1.80 1.89 1idfA1 ARG 93 HG2 0.01 0.04 -0.07 -0.04 1.67 1.61 1idfA1 ARG 93 HG3 0.02 -0.02 -0.04 -0.04 1.67 1.59 1idfA1 ARG 93 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.12 1idfA1 ARG 93 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.13 1idfA1 GLU 94 H 0.05 0.37 -0.22 -0.55 8.60 8.25 1idfA1 GLU 94 HA -0.09 0.06 0.51 -0.75 4.29 4.02 1idfA1 GLU 94 HB2 -0.02 0.14 0.13 -0.04 2.09 2.30 1idfA1 GLU 94 HB3 -0.21 -0.01 0.06 -0.04 1.99 1.79 1idfA1 GLU 94 HG2 -0.35 0.02 -0.00 -0.04 2.34 1.97 1idfA1 GLU 94 HG3 -0.12 -0.03 0.06 -0.04 2.34 2.20 1idfA1 TYR 95 H 0.22 0.40 -0.05 -0.55 8.29 8.31 1idfA1 TYR 95 HA 0.00 0.09 0.80 -0.75 4.56 4.69 1idfA1 TYR 95 HB2 0.02 0.12 0.16 -0.04 3.06 3.32 1idfA1 TYR 95 HB3 -0.00 0.12 0.29 -0.04 2.98 3.35 1idfA1 TYR 95 HD2 0.00 0.13 0.14 -0.04 7.15 7.38 1idfA1 TYR 95 HE2 0.01 -0.04 -0.04 -0.04 6.85 6.74 1idfA1 ARG 96 H 0.07 0.15 -0.62 -0.55 8.46 7.51 1idfA1 ARG 96 HA 0.06 0.07 0.39 -0.75 4.34 4.10 1idfA1 ARG 96 HB2 0.03 0.06 -0.62 -0.04 1.90 1.33 1idfA1 ARG 96 HB3 0.06 -0.07 -0.08 -0.04 1.80 1.66 1idfA1 ARG 96 HG2 0.01 -0.14 -0.18 -0.04 1.67 1.32 1idfA1 ARG 96 HG3 0.03 0.19 0.09 -0.04 1.67 1.93 1idfA1 ARG 96 HD2 -0.01 0.40 0.13 -0.04 3.22 3.70 1idfA1 ARG 96 HD3 -0.04 0.19 -0.15 -0.04 3.22 3.18 1idfA1 VAL 97 H 0.10 0.52 -0.05 -0.55 8.24 8.26 1idfA1 VAL 97 HA 0.16 0.17 1.02 -0.75 4.13 4.73 1idfA1 VAL 97 HB 0.04 0.03 0.15 -0.04 2.12 2.30 1idfA1 VAL 97 HG13 0.12 -0.02 -0.14 -0.04 0.97 0.88 1idfA1 VAL 97 HG23 0.17 -0.02 -0.19 -0.04 0.95 0.86 1idfA1 ALA 98 H 0.19 0.59 0.42 -0.55 8.40 9.04 1idfA1 ALA 98 HA 0.16 0.29 0.96 -0.75 4.34 4.99 1idfA1 ALA 98 HB3 0.09 -0.03 -0.10 -0.04 1.41 1.32 1idfA1 ILE 99 H 0.20 0.60 0.38 -0.55 8.25 8.88 1idfA1 ILE 99 HA 0.18 0.21 1.04 -0.75 4.18 4.86 1idfA1 ILE 99 HB 0.25 0.04 -0.26 -0.04 1.89 1.87 1idfA1 ILE 99 HG12 0.11 -0.06 -0.15 -0.04 1.49 1.35 1idfA1 ILE 99 HG13 0.19 0.15 0.05 -0.04 1.21 1.55 1idfA1 ILE 99 HG23 0.29 0.02 -0.03 -0.04 0.93 1.16 1idfA1 ILE 99 HD13 0.10 0.00 -0.16 -0.04 0.88 0.78 1idfA1 LYS 100 H 0.08 0.87 0.46 -0.55 8.42 9.27 1idfA1 LYS 100 HA 0.05 0.18 0.96 -0.75 4.32 4.75 1idfA1 LYS 100 HB2 0.02 0.01 0.04 -0.04 1.87 1.89 1idfA1 LYS 100 HB3 0.02 -0.04 -0.11 -0.04 1.79 1.62 1idfA1 LYS 100 HG2 0.01 0.11 -0.12 -0.04 1.46 1.41 1idfA1 LYS 100 HG3 -0.00 -0.05 -0.02 -0.04 1.46 1.35 1idfA1 LYS 100 HD2 0.00 -0.05 -0.16 -0.04 1.69 1.45 1idfA1 LYS 100 HD3 -0.02 0.01 -0.18 -0.04 1.68 1.45 1idfA1 LYS 100 HE2 0.01 0.00 -0.12 -0.04 2.99 2.84 1idfA1 LYS 100 HE3 0.01 -0.12 -0.12 -0.04 2.99 2.71 1idfA1 GLY 101 H 0.03 0.35 0.03 -0.55 8.43 8.29 1idfA1 GLY 101 HA2 -0.00 0.03 0.66 -0.51 4.01 4.19 1idfA1 GLY 101 HA3 0.03 0.22 0.37 -0.51 4.01 4.12 1idfA1 PRO 102 HA -0.01 0.20 0.63 -0.51 4.44 4.76 1idfA1 PRO 102 HB2 0.07 -0.14 -0.26 -0.04 2.28 1.90 1idfA1 PRO 102 HB3 -0.03 0.24 -0.13 -0.04 2.02 2.06 1idfA1 PRO 102 HG2 0.08 -0.00 0.15 -0.04 2.03 2.22 1idfA1 PRO 102 HG3 0.18 0.09 0.00 -0.04 2.03 2.26 1idfA1 PRO 102 HD2 0.06 0.08 0.27 -0.04 3.68 4.06 1idfA1 PRO 102 HD3 0.03 0.14 0.08 -0.04 3.65 3.86 1idfA1 LEU 103 H 0.02 0.30 0.12 -0.55 8.37 8.26 1idfA1 LEU 103 HA 0.06 0.07 1.03 -0.75 4.35 4.75 1idfA1 LEU 103 HB2 0.04 0.00 0.04 -0.04 1.64 1.68 1idfA1 LEU 103 HB3 0.07 -0.02 -0.14 -0.04 1.64 1.51 1idfA1 LEU 103 HG 0.08 -0.04 -0.19 -0.04 1.64 1.45 1idfA1 LEU 103 HD13 0.04 0.02 -0.27 -0.04 0.93 0.69 1idfA1 LEU 103 HD23 0.04 0.01 -0.20 -0.04 0.89 0.69 1idfA1 THR 104 H 0.07 0.14 0.19 -0.55 8.28 8.13 1idfA1 THR 104 HA 0.01 0.15 1.01 -0.75 4.39 4.80 1idfA1 THR 104 HB 0.03 -0.10 0.04 -0.04 4.32 4.25 1idfA1 THR 104 HG23 0.01 0.03 -0.17 -0.04 1.22 1.05 1idfA1 THR 105 H -0.04 0.17 0.16 -0.55 8.28 8.02 1idfA1 THR 105 HA -0.16 0.16 0.54 -0.75 4.39 4.17 1idfA1 THR 105 HB -0.09 0.02 0.04 -0.04 4.32 4.25 1idfA1 THR 105 HG23 -0.13 0.06 -0.27 -0.04 1.22 0.84 1idfA1 PRO 106 HA -0.32 -0.01 0.57 -0.51 4.44 4.17 1idfA1 PRO 106 HB2 -0.54 0.03 -0.09 -0.04 2.28 1.64 1idfA1 PRO 106 HB3 -0.46 0.06 0.01 -0.04 2.02 1.58 1idfA1 PRO 106 HG2 -2.51 0.09 0.03 -0.04 2.03 -0.40 1idfA1 PRO 106 HG3 -1.67 0.02 0.02 -0.04 2.03 0.37 1idfA1 PRO 106 HD2 -0.76 0.14 0.14 -0.04 3.68 3.16 1idfA1 PRO 106 HD3 -0.95 0.11 0.17 -0.04 3.65 2.94 1idfA1 VAL 107 H -0.14 0.10 0.13 -0.55 8.24 7.78 1idfA1 VAL 107 HA -0.11 0.08 0.49 -0.75 4.13 3.83 1idfA1 VAL 107 HB -0.07 0.00 0.19 -0.04 2.12 2.20 1idfA1 VAL 107 HG13 -0.05 -0.01 -0.02 -0.04 0.97 0.84 1idfA1 VAL 107 HG23 -0.07 0.01 0.02 -0.04 0.95 0.87 1idfA1 GLY 108 H -0.09 0.22 0.13 -0.55 8.43 8.15 1idfA1 GLY 108 HA2 -0.06 0.05 0.35 -0.51 4.01 3.83 1idfA1 GLY 108 HA3 -0.05 0.04 0.17 -0.51 4.01 3.66 1idfA1 GLY 109 H -0.07 0.50 0.70 -0.55 8.43 9.02 1idfA1 GLY 109 HA2 -0.04 0.01 0.27 -0.51 4.01 3.74 1idfA1 GLY 109 HA3 -0.08 0.10 0.35 -0.51 4.01 3.87 1idfA1 GLY 110 H -0.05 0.46 0.44 -0.55 8.43 8.73 1idfA1 GLY 110 HA2 -0.03 -0.02 0.43 -0.51 4.01 3.88 1idfA1 GLY 110 HA3 -0.02 0.07 0.47 -0.51 4.01 4.02 1idfA1 ILE 111 H -0.11 0.35 -0.44 -0.55 8.25 7.50 1idfA1 ILE 111 HA -0.04 -0.02 0.29 -0.75 4.18 3.66 1idfA1 ILE 111 HB -0.24 -0.05 -0.01 -0.04 1.89 1.54 1idfA1 ILE 111 HG12 -0.31 0.04 -0.04 -0.04 1.49 1.14 1idfA1 ILE 111 HG13 -0.73 -0.07 0.03 -0.04 1.21 0.40 1idfA1 ILE 111 HG23 0.02 0.00 -0.01 -0.04 0.93 0.91 1idfA1 ILE 111 HD13 -0.02 0.00 0.09 -0.04 0.88 0.91 1idfA1 ARG 112 H -0.03 0.11 0.23 -0.55 8.46 8.21 1idfA1 ARG 112 HA -0.06 0.06 0.35 -0.75 4.34 3.94 1idfA1 ARG 112 HB2 -0.02 -0.02 0.01 -0.04 1.90 1.83 1idfA1 ARG 112 HB3 -0.04 -0.01 0.05 -0.04 1.80 1.76 1idfA1 ARG 112 HG2 -0.03 0.07 0.22 -0.04 1.67 1.89 1idfA1 ARG 112 HG3 -0.03 0.03 0.08 -0.04 1.67 1.70 1idfA1 ARG 112 HD2 -0.06 -0.05 -0.02 -0.04 3.22 3.05 1idfA1 ARG 112 HD3 -0.05 0.06 0.07 -0.04 3.22 3.26 1idfA1 SER 113 H -0.06 0.12 0.10 -0.55 8.46 8.08 1idfA1 SER 113 HA -0.03 -0.02 0.32 -0.75 4.49 4.01 1idfA1 SER 113 HB2 -0.05 0.07 0.15 -0.04 3.95 4.08 1idfA1 SER 113 HB3 -0.02 0.01 0.12 -0.04 3.93 4.00 1idfA1 LEU 114 H 0.01 0.12 0.08 -0.55 8.37 8.04 1idfA1 LEU 114 HA 0.04 0.14 0.22 -0.75 4.35 3.99 1idfA1 LEU 114 HB2 0.06 -0.04 -0.02 -0.04 1.64 1.59 1idfA1 LEU 114 HB3 0.08 0.03 -0.01 -0.04 1.64 1.69 1idfA1 LEU 114 HG 0.06 0.03 -0.03 -0.04 1.64 1.66 1idfA1 LEU 114 HD13 0.23 0.01 -0.05 -0.04 0.93 1.07 1idfA1 LEU 114 HD23 0.15 0.01 -0.10 -0.04 0.89 0.92 1idfA1 ASN 115 H 0.02 0.05 -0.25 -0.55 8.53 7.80 1idfA1 ASN 115 HA 0.02 0.10 0.24 -0.75 4.76 4.36 1idfA1 ASN 115 HB2 0.03 -0.09 0.02 -0.04 2.88 2.80 1idfA1 ASN 115 HB3 0.03 0.09 -0.18 -0.04 2.79 2.69 1idfA1 ASN 115 HD21 0.00 0.09 -0.03 -0.04 7.03 7.06 1idfA1 ASN 115 HD22 0.02 0.00 -0.04 -0.04 7.74 7.68 1idfA1 VAL 116 H 0.03 0.24 -0.37 -0.55 8.24 7.59 1idfA1 VAL 116 HA 0.04 0.10 0.51 -0.75 4.13 4.03 1idfA1 VAL 116 HB 0.03 0.05 0.04 -0.04 2.12 2.20 1idfA1 VAL 116 HG13 0.07 0.05 -0.02 -0.04 0.97 1.03 1idfA1 VAL 116 HG23 0.12 -0.02 -0.07 -0.04 0.95 0.94 1idfA1 ALA 117 H 0.02 0.39 -0.12 -0.55 8.40 8.15 1idfA1 ALA 117 HA 0.02 0.05 0.43 -0.75 4.34 4.09 1idfA1 ALA 117 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 1idfA1 LEU 118 H 0.03 0.43 -0.22 -0.55 8.37 8.06 1idfA1 LEU 118 HA 0.02 0.03 0.33 -0.75 4.35 3.98 1idfA1 LEU 118 HB2 0.01 0.11 0.02 -0.04 1.64 1.74 1idfA1 LEU 118 HB3 0.01 0.03 -0.16 -0.04 1.64 1.47 1idfA1 LEU 118 HG 0.04 -0.03 -0.04 -0.04 1.64 1.56 1idfA1 LEU 118 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.75 1idfA1 LEU 118 HD23 0.03 -0.00 -0.13 -0.04 0.89 0.74 1idfA1 ARG 119 H 0.01 0.31 -0.19 -0.55 8.46 8.03 1idfA1 ARG 119 HA -0.01 0.03 0.28 -0.75 4.34 3.89 1idfA1 ARG 119 HB2 0.01 -0.01 0.15 -0.04 1.90 2.02 1idfA1 ARG 119 HB3 -0.01 0.06 0.00 -0.04 1.80 1.82 1idfA1 ARG 119 HG2 -0.04 -0.05 0.01 -0.04 1.67 1.55 1idfA1 ARG 119 HG3 -0.01 0.45 0.16 -0.04 1.67 2.24 1idfA1 ARG 119 HD2 -0.04 0.03 -0.05 -0.04 3.22 3.12 1idfA1 ARG 119 HD3 -0.05 -0.02 -0.07 -0.04 3.22 3.04 1idfA1 GLN 120 HE21 0.01 0.38 0.18 -0.04 6.97 7.51 1idfA1 GLN 120 HE22 0.05 -0.02 -0.02 -0.04 7.69 7.66 1idfA1 GLN 120 H 0.02 0.53 -0.25 -0.55 8.47 8.23 1idfA1 GLN 120 HA 0.03 0.04 0.37 -0.75 4.36 4.05 1idfA1 GLN 120 HB2 0.02 0.06 0.09 -0.04 2.15 2.28 1idfA1 GLN 120 HB3 0.02 -0.07 0.02 -0.04 2.02 1.95 1idfA1 GLN 120 HG2 0.03 -0.01 0.03 -0.04 2.40 2.41 1idfA1 GLN 120 HG3 0.03 0.08 0.08 -0.04 2.39 2.53 1idfA1 GLU 121 H 0.02 0.61 -0.09 -0.55 8.60 8.59 1idfA1 GLU 121 HA 0.02 0.05 0.42 -0.75 4.29 4.02 1idfA1 GLU 121 HB2 0.02 0.34 0.19 -0.04 2.09 2.61 1idfA1 GLU 121 HB3 0.02 -0.03 -0.00 -0.04 1.99 1.94 1idfA1 GLU 121 HG2 0.02 -0.05 0.02 -0.04 2.34 2.29 1idfA1 GLU 121 HG3 0.02 -0.00 0.07 -0.04 2.34 2.38 1idfA1 LEU 122 H 0.02 0.43 -0.35 -0.55 8.37 7.93 1idfA1 LEU 122 HA 0.02 0.18 0.79 -0.75 4.35 4.60 1idfA1 LEU 122 HB2 0.01 0.13 -0.05 -0.04 1.64 1.69 1idfA1 LEU 122 HB3 0.02 -0.04 0.02 -0.04 1.64 1.59 1idfA1 LEU 122 HG 0.02 -0.08 -0.12 -0.04 1.64 1.42 1idfA1 LEU 122 HD13 0.01 -0.00 -0.15 -0.04 0.93 0.75 1idfA1 LEU 122 HD23 0.02 0.03 -0.03 -0.04 0.89 0.87 1idfA1 ASP 123 H 0.03 0.33 -0.54 -0.55 8.40 7.68 1idfA1 ASP 123 HA 0.06 0.06 0.24 -0.75 4.63 4.24 1idfA1 ASP 123 HB2 0.04 0.05 -0.06 -0.04 2.71 2.70 1idfA1 ASP 123 HB3 0.07 0.02 0.13 -0.04 2.70 2.88 1idfA1 LEU 124 H 0.03 0.54 -0.16 -0.55 8.37 8.24 1idfA1 LEU 124 HA -0.03 0.10 0.18 -0.75 4.35 3.84 1idfA1 LEU 124 HB2 -0.04 -0.03 0.12 -0.04 1.64 1.64 1idfA1 LEU 124 HB3 -0.10 -0.08 -0.21 -0.04 1.64 1.21 1idfA1 LEU 124 HG -0.01 -0.00 -0.35 -0.04 1.64 1.24 1idfA1 LEU 124 HD13 -0.06 -0.01 -0.21 -0.04 0.93 0.60 1idfA1 LEU 124 HD23 -0.04 0.02 -0.39 -0.04 0.89 0.44 1idfA1 TYR 125 H 0.02 0.33 0.19 -0.55 8.29 8.28 1idfA1 TYR 125 HA -0.01 -0.03 0.22 -0.75 4.56 3.99 1idfA1 TYR 125 HB2 0.02 -0.18 0.13 -0.04 3.06 2.99 1idfA1 TYR 125 HB3 0.01 0.04 -0.02 -0.04 2.98 2.96 1idfA1 TYR 125 HD2 0.03 0.04 0.00 -0.04 7.15 7.18 1idfA1 TYR 125 HE2 0.03 0.04 -0.13 -0.04 6.85 6.75 1idfA1 ILE 126 H -0.31 0.46 -0.00 -0.55 8.25 7.84 1idfA1 ILE 126 HA -0.03 0.12 0.84 -0.75 4.18 4.35 1idfA1 ILE 126 HB -0.27 0.00 0.16 -0.04 1.89 1.74 1idfA1 ILE 126 HG12 0.05 -0.00 -0.04 -0.04 1.49 1.46 1idfA1 ILE 126 HG13 -0.81 -0.14 -0.22 -0.04 1.21 0.00 1idfA1 ILE 126 HG23 0.01 0.00 -0.20 -0.04 0.93 0.71 1idfA1 ILE 126 HD13 -0.16 0.03 -0.09 -0.04 0.88 0.62 1idfA1 CYS 127 H -0.09 0.71 0.29 -0.55 8.50 8.86 1idfA1 CYS 127 HA -0.16 0.31 0.97 -0.75 4.58 4.95 1idfA1 CYS 127 HB2 -0.11 -0.02 -0.07 -0.04 2.97 2.73 1idfA1 CYS 127 HB3 -0.11 -0.13 0.10 -0.04 2.97 2.79 1idfA1 LEU 128 H -0.22 0.69 0.25 -0.55 8.37 8.54 1idfA1 LEU 128 HA -0.49 0.45 1.15 -0.75 4.35 4.71 1idfA1 LEU 128 HB2 -0.53 -0.05 -0.09 -0.04 1.64 0.93 1idfA1 LEU 128 HB3 -0.26 -0.00 0.11 -0.04 1.64 1.45 1idfA1 LEU 128 HG -0.27 -0.00 -0.23 -0.04 1.64 1.10 1idfA1 LEU 128 HD13 -1.08 -0.01 -0.12 -0.04 0.93 -0.32 1idfA1 LEU 128 HD23 -0.22 0.00 -0.11 -0.04 0.89 0.53 1idfA1 ARG 129 H -0.27 0.45 0.18 -0.55 8.46 8.26 1idfA1 ARG 129 HA -0.08 0.35 0.89 -0.75 4.34 4.75 1idfA1 ARG 129 HB2 -0.08 -0.12 0.05 -0.04 1.90 1.71 1idfA1 ARG 129 HB3 -0.03 0.03 0.01 -0.04 1.80 1.77 1idfA1 ARG 129 HG2 -0.08 0.23 -0.15 -0.04 1.67 1.64 1idfA1 ARG 129 HG3 -0.09 -0.12 -0.33 -0.04 1.67 1.09 1idfA1 ARG 129 HD2 -0.02 -0.11 -0.09 -0.04 3.22 2.95 1idfA1 ARG 129 HD3 -0.02 0.17 -0.07 -0.04 3.22 3.26 1idfA1 PRO 130 HA -0.01 0.13 0.96 -0.51 4.44 5.01 1idfA1 PRO 130 HB2 0.05 0.07 -0.03 -0.04 2.28 2.33 1idfA1 PRO 130 HB3 -0.01 -0.02 0.08 -0.04 2.02 2.03 1idfA1 PRO 130 HG2 0.04 0.05 0.13 -0.04 2.03 2.21 1idfA1 PRO 130 HG3 0.03 0.04 -0.01 -0.04 2.03 2.05 1idfA1 PRO 130 HD2 -0.03 0.24 0.08 -0.04 3.68 3.93 1idfA1 PRO 130 HD3 -0.11 0.06 -0.22 -0.04 3.65 3.34 1idfA1 VAL 131 H 0.05 0.47 0.08 -0.55 8.24 8.29 1idfA1 VAL 131 HA 0.09 0.11 0.71 -0.75 4.13 4.29 1idfA1 VAL 131 HB 0.07 0.04 -0.04 -0.04 2.12 2.14 1idfA1 VAL 131 HG13 0.04 -0.02 -0.30 -0.04 0.97 0.65 1idfA1 VAL 131 HG23 0.07 -0.02 -0.30 -0.04 0.95 0.67 1idfA1 ARG 132 H 0.12 0.24 0.05 -0.55 8.46 8.32 1idfA1 ARG 132 HA 0.08 0.30 0.58 -0.75 4.34 4.54 1idfA1 ARG 132 HB2 -0.02 0.07 0.13 -0.04 1.90 2.04 1idfA1 ARG 132 HB3 0.03 -0.03 0.01 -0.04 1.80 1.78 1idfA1 ARG 132 HG2 0.06 -0.04 -0.11 -0.04 1.67 1.54 1idfA1 ARG 132 HG3 -0.01 -0.01 -0.28 -0.04 1.67 1.33 1idfA1 ARG 132 HD2 -0.10 -0.01 -0.07 -0.04 3.22 3.00 1idfA1 ARG 132 HD3 -0.20 -0.04 -0.11 -0.04 3.22 2.82 1idfA1 TYR 133 H 0.13 0.27 0.19 -0.55 8.29 8.33 1idfA1 TYR 133 HA 0.09 0.16 0.72 -0.75 4.56 4.77 1idfA1 TYR 133 HB2 0.02 0.11 -0.07 -0.04 3.06 3.08 1idfA1 TYR 133 HB3 -0.00 -0.03 0.03 -0.04 2.98 2.94 1idfA1 TYR 133 HD2 0.01 0.09 -0.08 -0.04 7.15 7.13 1idfA1 TYR 133 HE2 -0.02 0.04 -0.05 -0.04 6.85 6.78 1idfA1 TYR 134 H -0.25 0.22 0.12 -0.55 8.29 7.82 1idfA1 TYR 134 HA -0.15 0.11 0.74 -0.75 4.56 4.50 1idfA1 TYR 134 HB2 -0.15 -0.01 0.08 -0.04 3.06 2.94 1idfA1 TYR 134 HB3 -0.10 0.06 -0.08 -0.04 2.98 2.82 1idfA1 TYR 134 HD2 -0.00 0.04 -0.13 -0.04 7.15 7.02 1idfA1 TYR 134 HE2 0.03 0.02 -0.07 -0.04 6.85 6.79 1idfA1 GLN 135 HE21 0.02 -0.01 0.01 -0.04 6.97 6.96 1idfA1 GLN 135 HE22 0.03 -0.01 0.02 -0.04 7.69 7.70 1idfA1 GLN 135 H -0.11 0.13 0.09 -0.55 8.47 8.04 1idfA1 GLN 135 HA -0.07 -0.04 0.17 -0.75 4.36 3.66 1idfA1 GLN 135 HB2 -0.01 -0.00 0.17 -0.04 2.15 2.27 1idfA1 GLN 135 HB3 0.00 0.04 0.17 -0.04 2.02 2.19 1idfA1 GLN 135 HG2 0.08 0.01 0.02 -0.04 2.40 2.47 1idfA1 GLN 135 HG3 0.08 -0.02 0.04 -0.04 2.39 2.45 1idfA1 GLY 136 H -0.01 0.07 0.24 -0.55 8.43 8.18 1idfA1 GLY 136 HA2 0.03 -0.04 0.24 -0.51 4.01 3.73 1idfA1 GLY 136 HA3 -0.01 0.23 0.66 -0.51 4.01 4.38 1idfA1 THR 137 H -0.25 0.16 0.14 -0.55 8.28 7.78 1idfA1 THR 137 HA -0.33 0.08 0.55 -0.75 4.39 3.93 1idfA1 THR 137 HB -0.18 -0.03 0.15 -0.04 4.32 4.22 1idfA1 THR 137 HG23 -0.31 -0.00 0.04 -0.04 1.22 0.91 1idfA1 PRO 138 HA -0.06 0.01 0.65 -0.51 4.44 4.54 1idfA1 PRO 138 HB2 -0.11 -0.01 0.04 -0.04 2.28 2.16 1idfA1 PRO 138 HB3 -0.10 0.09 0.10 -0.04 2.02 2.07 1idfA1 PRO 138 HG2 -0.36 -0.02 0.22 -0.04 2.03 1.83 1idfA1 PRO 138 HG3 -0.22 0.06 0.14 -0.04 2.03 1.97 1idfA1 PRO 138 HD2 -0.67 0.01 0.30 -0.04 3.68 3.29 1idfA1 PRO 138 HD3 -0.21 0.21 0.16 -0.04 3.65 3.76 1idfA1 SER 139 H -0.04 0.18 0.24 -0.55 8.46 8.29 1idfA1 SER 139 HA -0.03 0.21 0.88 -0.75 4.49 4.79 1idfA1 SER 139 HB2 0.02 0.08 -0.19 -0.04 3.95 3.82 1idfA1 SER 139 HB3 -0.09 0.04 0.08 -0.04 3.93 3.91 1idfA1 PRO 140 HA -0.04 0.10 0.76 -0.51 4.44 4.75 1idfA1 PRO 140 HB2 -0.03 0.00 -0.01 -0.04 2.28 2.20 1idfA1 PRO 140 HB3 -0.03 -0.06 0.08 -0.04 2.02 1.97 1idfA1 PRO 140 HG2 -0.02 -0.02 0.02 -0.04 2.03 1.97 1idfA1 PRO 140 HG3 -0.03 0.01 -0.04 -0.04 2.03 1.93 1idfA1 PRO 140 HD2 -0.03 0.32 0.28 -0.04 3.68 4.21 1idfA1 PRO 140 HD3 -0.03 0.17 0.14 -0.04 3.65 3.88 1idfA1 VAL 141 H -0.06 0.22 -0.00 -0.55 8.24 7.85 1idfA1 VAL 141 HA -0.06 0.10 0.73 -0.75 4.13 4.16 1idfA1 VAL 141 HB -0.05 -0.06 0.08 -0.04 2.12 2.06 1idfA1 VAL 141 HG13 -0.04 0.01 -0.04 -0.04 0.97 0.86 1idfA1 VAL 141 HG23 -0.08 0.05 -0.11 -0.04 0.95 0.78 1idfA1 LYS 142 H -0.07 0.09 0.13 -0.55 8.42 8.02 1idfA1 LYS 142 HA -0.19 0.15 0.62 -0.75 4.32 4.14 1idfA1 LYS 142 HB2 -0.05 -0.04 0.15 -0.04 1.87 1.88 1idfA1 LYS 142 HB3 -0.31 0.01 -0.06 -0.04 1.79 1.39 1idfA1 LYS 142 HG2 -0.10 0.06 0.03 -0.04 1.46 1.42 1idfA1 LYS 142 HG3 -0.05 -0.01 0.08 -0.04 1.46 1.44 1idfA1 LYS 142 HD2 -0.10 0.00 0.01 -0.04 1.69 1.56 1idfA1 LYS 142 HD3 -0.07 0.01 0.02 -0.04 1.68 1.60 1idfA1 LYS 142 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 1idfA1 LYS 142 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1idfA1 HIS 143 H -0.03 0.09 -0.08 -0.55 8.41 7.85 1idfA1 HIS 143 HA -0.10 0.23 0.88 -0.75 4.63 4.87 1idfA1 HIS 143 HB2 -0.05 0.01 0.13 -0.04 3.26 3.31 1idfA1 HIS 143 HB3 -0.05 -0.03 0.12 -0.04 3.20 3.19 1idfA1 HIS 143 HD2 -0.03 -0.03 -0.07 -0.04 6.97 6.80 1idfA1 HIS 143 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.66 1idfA1 PRO 144 HA -0.13 0.13 0.43 -0.51 4.44 4.35 1idfA1 PRO 144 HB2 -0.60 0.06 -0.04 -0.04 2.28 1.66 1idfA1 PRO 144 HB3 -0.24 0.06 -0.05 -0.04 2.02 1.74 1idfA1 PRO 144 HG2 -1.17 -0.02 0.00 -0.04 2.03 0.80 1idfA1 PRO 144 HG3 -0.50 0.14 -0.03 -0.04 2.03 1.61 1idfA1 PRO 144 HD2 -0.27 0.18 0.03 -0.04 3.68 3.58 1idfA1 PRO 144 HD3 -0.23 0.19 -0.53 -0.04 3.65 3.05 1idfA1 GLU 145 H -0.25 0.15 -0.09 -0.55 8.60 7.86 1idfA1 GLU 145 HA 0.06 0.09 0.41 -0.75 4.29 4.09 1idfA1 GLU 145 HB2 0.02 0.03 -0.20 -0.04 2.09 1.91 1idfA1 GLU 145 HB3 0.08 0.03 0.09 -0.04 1.99 2.15 1idfA1 GLU 145 HG2 0.05 0.01 -0.00 -0.04 2.34 2.36 1idfA1 GLU 145 HG3 -0.02 0.00 0.04 -0.04 2.34 2.32 1idfA1 LEU 146 H -0.02 0.20 -0.65 -0.55 8.37 7.36 1idfA1 LEU 146 HA 0.01 0.09 0.40 -0.75 4.35 4.10 1idfA1 LEU 146 HB2 0.01 0.11 -0.05 -0.04 1.64 1.67 1idfA1 LEU 146 HB3 0.01 -0.11 0.03 -0.04 1.64 1.53 1idfA1 LEU 146 HG 0.00 -0.08 -0.13 -0.04 1.64 1.40 1idfA1 LEU 146 HD13 -0.04 0.01 0.01 -0.04 0.93 0.88 1idfA1 LEU 146 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.74 1idfA1 THR 147 H 0.02 0.40 -0.40 -0.55 8.28 7.75 1idfA1 THR 147 HA 0.05 0.17 0.82 -0.75 4.39 4.67 1idfA1 THR 147 HB 0.04 0.05 0.10 -0.04 4.32 4.47 1idfA1 THR 147 HG23 0.04 0.00 -0.10 -0.04 1.22 1.12 1idfA1 ASP 148 H 0.06 0.33 -0.06 -0.55 8.40 8.18 1idfA1 ASP 148 HA 0.06 0.04 0.59 -0.75 4.63 4.56 1idfA1 ASP 148 HB2 0.04 0.08 -0.17 -0.04 2.71 2.63 1idfA1 ASP 148 HB3 0.05 0.01 0.13 -0.04 2.70 2.85 1idfA1 MET 149 H 0.07 0.70 0.28 -0.55 8.47 8.97 1idfA1 MET 149 HA 0.09 0.33 0.93 -0.75 4.52 5.11 1idfA1 MET 149 HB2 0.08 -0.03 0.03 -0.04 2.15 2.18 1idfA1 MET 149 HB3 0.10 -0.07 0.03 -0.04 2.03 2.05 1idfA1 MET 149 HG2 0.13 0.23 -0.25 -0.04 2.63 2.69 1idfA1 MET 149 HG3 0.09 -0.10 -0.19 -0.04 2.56 2.32 1idfA1 MET 149 HE3 0.07 0.02 0.00 -0.04 2.10 2.14 1idfA1 VAL 150 H 0.08 0.45 0.31 -0.55 8.24 8.52 1idfA1 VAL 150 HA -0.04 0.08 0.80 -0.75 4.13 4.23 1idfA1 VAL 150 HB 0.05 -0.06 0.03 -0.04 2.12 2.10 1idfA1 VAL 150 HG13 -0.44 0.00 -0.19 -0.04 0.97 0.30 1idfA1 VAL 150 HG23 0.08 0.02 -0.23 -0.04 0.95 0.78 1idfA1 ILE 151 H -0.13 0.48 0.06 -0.55 8.25 8.11 1idfA1 ILE 151 HA 0.05 0.09 0.95 -0.75 4.18 4.52 1idfA1 ILE 151 HB -0.06 0.15 0.21 -0.04 1.89 2.14 1idfA1 ILE 151 HG12 0.04 -0.08 -0.14 -0.04 1.49 1.27 1idfA1 ILE 151 HG13 0.05 -0.04 -0.10 -0.04 1.21 1.08 1idfA1 ILE 151 HG23 -0.03 -0.03 -0.20 -0.04 0.93 0.64 1idfA1 ILE 151 HD13 0.06 -0.00 -0.27 -0.04 0.88 0.62 1idfA1 PHE 152 H 0.21 0.67 0.30 -0.55 8.34 8.98 1idfA1 PHE 152 HA -0.07 0.33 0.98 -0.75 4.62 5.10 1idfA1 PHE 152 HB2 -0.03 0.04 0.36 -0.04 3.15 3.48 1idfA1 PHE 152 HB3 -0.02 -0.05 0.09 -0.04 3.06 3.04 1idfA1 PHE 152 HD2 -0.09 0.00 -0.13 -0.04 7.28 7.02 1idfA1 PHE 152 HE2 -0.30 0.02 -0.17 -0.04 7.38 6.88 1idfA1 PHE 152 HZ -0.32 0.05 -0.12 -0.04 7.32 6.89 1idfA1 ARG 153 H -0.08 0.76 0.12 -0.55 8.46 8.71 1idfA1 ARG 153 HA -0.03 0.04 0.63 -0.75 4.34 4.22 1idfA1 ARG 153 HB2 -0.08 -0.09 -0.06 -0.04 1.90 1.63 1idfA1 ARG 153 HB3 -0.10 0.17 0.04 -0.04 1.80 1.87 1idfA1 ARG 153 HG2 -0.14 0.05 -0.42 -0.04 1.67 1.12 1idfA1 ARG 153 HG3 -0.18 -0.08 -0.12 -0.04 1.67 1.26 1idfA1 ARG 153 HD2 -0.12 0.03 -0.40 -0.04 3.22 2.69 1idfA1 ARG 153 HD3 -0.13 0.04 -0.17 -0.04 3.22 2.92 1idfA1 GLU 154 H -0.04 0.22 0.11 -0.55 8.60 8.35 1idfA1 GLU 154 HA 0.09 0.33 0.71 -0.75 4.29 4.65 1idfA1 GLU 154 HB2 0.08 0.23 0.22 -0.04 2.09 2.58 1idfA1 GLU 154 HB3 -0.03 -0.33 0.18 -0.04 1.99 1.77 1idfA1 GLU 154 HG2 0.17 0.16 0.11 -0.04 2.34 2.74 1idfA1 GLU 154 HG3 0.15 -0.09 0.01 -0.04 2.34 2.37 1idfA1 ASN 155 H 0.06 0.47 0.22 -0.55 8.53 8.74 1idfA1 ASN 155 HA -0.07 0.17 0.69 -0.75 4.76 4.79 1idfA1 ASN 155 HB2 -0.01 0.05 -0.14 -0.04 2.88 2.74 1idfA1 ASN 155 HB3 0.00 0.07 -0.12 -0.04 2.79 2.70 1idfA1 ASN 155 HD21 -0.09 -0.02 -0.12 -0.04 7.03 6.75 1idfA1 ASN 155 HD22 -0.11 -0.05 -0.07 -0.04 7.74 7.47 1idfA1 SER 156 H 0.05 -0.02 -0.00 -0.55 8.46 7.94 1idfA1 SER 156 HA 0.04 0.31 0.60 -0.75 4.49 4.68 1idfA1 SER 156 HB2 0.03 0.05 0.03 -0.04 3.95 4.02 1idfA1 SER 156 HB3 0.08 0.05 -0.06 -0.04 3.93 3.96 1idfA1 GLU 157 H 0.02 -0.05 -0.13 -0.55 8.60 7.90 1idfA1 GLU 157 HA 0.03 0.31 0.83 -0.75 4.29 4.70 1idfA1 GLU 157 HB2 0.03 -0.08 0.09 -0.04 2.09 2.10 1idfA1 GLU 157 HB3 0.04 0.01 0.28 -0.04 1.99 2.28 1idfA1 GLU 157 HG2 0.03 0.17 -0.14 -0.04 2.34 2.35 1idfA1 GLU 157 HG3 0.03 -0.06 -0.41 -0.04 2.34 1.86 1idfA1 ASP 158 H 0.03 0.43 0.27 -0.55 8.40 8.58 1idfA1 ASP 158 HA 0.01 0.09 0.37 -0.75 4.63 4.35 1idfA1 ASP 158 HB2 -0.05 -0.08 -0.03 -0.04 2.71 2.51 1idfA1 ASP 158 HB3 0.02 0.05 0.38 -0.04 2.70 3.10 1idfA1 ILE 159 H 0.03 0.07 0.21 -0.55 8.25 8.01 1idfA1 ILE 159 HA 0.00 0.31 0.64 -0.75 4.18 4.38 1idfA1 ILE 159 HB 0.02 -0.06 0.15 -0.04 1.89 1.95 1idfA1 ILE 159 HG12 -0.00 0.02 -0.05 -0.04 1.49 1.42 1idfA1 ILE 159 HG13 -0.03 0.05 -0.02 -0.04 1.21 1.17 1idfA1 ILE 159 HG23 0.05 -0.01 -0.04 -0.04 0.93 0.89 1idfA1 ILE 159 HD13 -0.01 0.07 -0.22 -0.04 0.88 0.68 1idfA1 TYR 160 H 0.18 -0.06 -0.31 -0.55 8.29 7.55 1idfA1 TYR 160 HA -0.05 0.07 0.36 -0.75 4.56 4.19 1idfA1 TYR 160 HB2 -0.06 -0.27 0.07 -0.04 3.06 2.75 1idfA1 TYR 160 HB3 -0.04 0.25 -0.06 -0.04 2.98 3.08 1idfA1 TYR 160 HD2 -0.07 -0.04 -0.05 -0.04 7.15 6.95 1idfA1 TYR 160 HE2 -0.06 0.00 -0.04 -0.04 6.85 6.70 1idfA1 ALA 161 H 0.04 0.29 -0.62 -0.55 8.40 7.56 1idfA1 ALA 161 HA 0.04 0.14 0.30 -0.75 4.34 4.06 1idfA1 ALA 161 HB3 -0.00 -0.03 0.01 -0.04 1.41 1.35 1idfA1 GLY 162 H -0.07 0.11 -0.08 -0.55 8.43 7.84 1idfA1 GLY 162 HA2 -0.12 -0.01 0.17 -0.51 4.01 3.54 1idfA1 GLY 162 HA3 -0.09 0.20 0.69 -0.51 4.01 4.30 1idfA1 ILE 163 H -0.14 0.07 0.07 -0.55 8.25 7.70 1idfA1 ILE 163 HA -0.34 0.21 0.85 -0.75 4.18 4.14 1idfA1 ILE 163 HB -0.19 -0.08 0.28 -0.04 1.89 1.86 1idfA1 ILE 163 HG12 -0.07 0.08 -0.11 -0.04 1.49 1.35 1idfA1 ILE 163 HG13 -0.09 -0.08 -0.21 -0.04 1.21 0.79 1idfA1 ILE 163 HG23 -0.30 0.01 -0.04 -0.04 0.93 0.56 1idfA1 ILE 163 HD13 -0.02 0.02 -0.04 -0.04 0.88 0.81 1idfA1 GLU 164 H -0.53 0.48 0.11 -0.55 8.60 8.11 1idfA1 GLU 164 HA -0.61 0.26 0.79 -0.75 4.29 3.98 1idfA1 GLU 164 HB2 -0.16 0.04 0.03 -0.04 2.09 1.96 1idfA1 GLU 164 HB3 -0.21 -0.03 -0.09 -0.04 1.99 1.62 1idfA1 GLU 164 HG2 -0.20 -0.06 -0.30 -0.04 2.34 1.74 1idfA1 GLU 164 HG3 -0.20 0.03 -0.09 -0.04 2.34 2.04 1idfA1 TRP 165 H -0.04 0.46 0.27 -0.55 7.97 8.11 1idfA1 TRP 165 HA 0.00 0.15 0.83 -0.75 4.62 4.84 1idfA1 TRP 165 HB2 0.01 -0.00 0.08 -0.04 3.23 3.28 1idfA1 TRP 165 HB3 0.01 -0.15 0.03 -0.04 3.23 3.08 1idfA1 TRP 165 HD1 0.00 -0.02 -0.00 -0.04 7.22 7.16 1idfA1 TRP 165 HE1 -0.00 0.04 -0.09 -0.04 10.20 10.12 1idfA1 TRP 165 HE3 0.02 -0.03 -0.11 -0.04 7.59 7.43 1idfA1 TRP 165 HZ2 -0.00 0.03 -0.11 -0.04 7.44 7.33 1idfA1 TRP 165 HZ3 0.03 0.00 -0.21 -0.04 7.13 6.92 1idfA1 TRP 165 HH2 0.01 0.01 -0.13 -0.04 7.19 7.05 1idfA1 LYS 166 H 0.16 0.07 0.15 -0.55 8.42 8.25 1idfA1 LYS 166 HA 0.06 0.09 0.36 -0.75 4.32 4.08 1idfA1 LYS 166 HB2 0.05 0.02 0.12 -0.04 1.87 2.02 1idfA1 LYS 166 HB3 0.07 -0.08 0.05 -0.04 1.79 1.79 1idfA1 LYS 166 HG2 0.04 0.23 -0.05 -0.04 1.46 1.64 1idfA1 LYS 166 HG3 0.03 -0.03 0.08 -0.04 1.46 1.49 1idfA1 LYS 166 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 1idfA1 LYS 166 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.64 1idfA1 LYS 166 HE2 0.02 0.07 -0.01 -0.04 2.99 3.03 1idfA1 LYS 166 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 1idfA1 ALA 167 H 0.06 0.11 0.12 -0.55 8.40 8.15 1idfA1 ALA 167 HA 0.08 0.22 0.43 -0.75 4.34 4.31 1idfA1 ALA 167 HB3 0.07 0.00 -0.21 -0.04 1.41 1.23 1idfA1 ASP 168 H 0.04 0.17 0.12 -0.55 8.40 8.18 1idfA1 ASP 168 HA -0.00 0.02 0.32 -0.75 4.63 4.21 1idfA1 ASP 168 HB2 0.06 0.19 0.08 -0.04 2.71 3.00 1idfA1 ASP 168 HB3 0.03 0.01 0.22 -0.04 2.70 2.92 1idfA1 SER 169 H 0.05 0.25 -0.20 -0.55 8.46 8.02 1idfA1 SER 169 HA 0.04 0.15 0.56 -0.75 4.49 4.48 1idfA1 SER 169 HB2 0.09 0.24 0.09 -0.04 3.95 4.34 1idfA1 SER 169 HB3 0.08 -0.37 0.13 -0.04 3.93 3.73 1idfA1 ALA 170 H 0.01 0.21 0.16 -0.55 8.40 8.23 1idfA1 ALA 170 HA -0.02 0.16 0.55 -0.75 4.34 4.27 1idfA1 ALA 170 HB3 -0.01 0.04 0.13 -0.04 1.41 1.53 1idfA1 ASP 171 H -0.02 0.04 -0.11 -0.55 8.40 7.76 1idfA1 ASP 171 HA -0.19 0.15 0.34 -0.75 4.63 4.18 1idfA1 ASP 171 HB2 -0.04 -0.07 0.07 -0.04 2.71 2.63 1idfA1 ASP 171 HB3 -0.49 0.08 -0.01 -0.04 2.70 2.23 1idfA1 ALA 172 H -0.01 0.03 -0.13 -0.55 8.40 7.74 1idfA1 ALA 172 HA -0.05 0.06 0.50 -0.75 4.34 4.10 1idfA1 ALA 172 HB3 0.10 0.06 0.11 -0.04 1.41 1.63 1idfA1 GLU 173 H -0.04 0.40 -0.31 -0.55 8.60 8.10 1idfA1 GLU 173 HA -0.03 0.04 0.36 -0.75 4.29 3.90 1idfA1 GLU 173 HB2 -0.04 0.13 0.12 -0.04 2.09 2.25 1idfA1 GLU 173 HB3 -0.03 0.01 0.01 -0.04 1.99 1.93 1idfA1 GLU 173 HG2 -0.04 -0.01 0.03 -0.04 2.34 2.28 1idfA1 GLU 173 HG3 -0.03 -0.07 0.03 -0.04 2.34 2.23 1idfA1 LYS 174 H -0.11 0.33 -0.24 -0.55 8.42 7.84 1idfA1 LYS 174 HA -0.07 0.01 0.37 -0.75 4.32 3.88 1idfA1 LYS 174 HB2 -0.23 0.09 0.23 -0.04 1.87 1.92 1idfA1 LYS 174 HB3 -0.17 -0.03 -0.00 -0.04 1.79 1.55 1idfA1 LYS 174 HG2 -0.08 -0.02 0.04 -0.04 1.46 1.36 1idfA1 LYS 174 HG3 -0.08 0.18 0.07 -0.04 1.46 1.59 1idfA1 LYS 174 HD2 -0.12 -0.11 -0.10 -0.04 1.69 1.32 1idfA1 LYS 174 HD3 -0.10 0.01 -0.02 -0.04 1.68 1.53 1idfA1 LYS 174 HE2 -0.05 0.02 -0.03 -0.04 2.99 2.90 1idfA1 LYS 174 HE3 -0.05 -0.01 -0.10 -0.04 2.99 2.79 1idfA1 VAL 175 H -0.29 0.59 -0.06 -0.55 8.24 7.93 1idfA1 VAL 175 HA -0.10 0.03 0.36 -0.75 4.13 3.67 1idfA1 VAL 175 HB -0.17 -0.04 -0.01 -0.04 2.12 1.86 1idfA1 VAL 175 HG13 -1.11 0.06 -0.00 -0.04 0.97 -0.13 1idfA1 VAL 175 HG23 -0.20 0.02 0.05 -0.04 0.95 0.79 1idfA1 ILE 176 H -0.03 0.56 0.02 -0.55 8.25 8.25 1idfA1 ILE 176 HA 0.03 -0.02 0.45 -0.75 4.18 3.89 1idfA1 ILE 176 HB 0.00 0.05 0.06 -0.04 1.89 1.96 1idfA1 ILE 176 HG12 0.05 -0.06 -0.01 -0.04 1.49 1.43 1idfA1 ILE 176 HG13 0.03 0.15 0.08 -0.04 1.21 1.43 1idfA1 ILE 176 HG23 0.02 -0.01 -0.02 -0.04 0.93 0.88 1idfA1 ILE 176 HD13 0.04 -0.00 -0.02 -0.04 0.88 0.85 1idfA1 LYS 177 H -0.01 0.63 -0.18 -0.55 8.42 8.31 1idfA1 LYS 177 HA -0.00 -0.01 0.47 -0.75 4.32 4.02 1idfA1 LYS 177 HB2 0.01 0.16 0.20 -0.04 1.87 2.20 1idfA1 LYS 177 HB3 0.01 -0.06 0.05 -0.04 1.79 1.75 1idfA1 LYS 177 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.39 1idfA1 LYS 177 HG3 -0.01 0.16 0.07 -0.04 1.46 1.63 1idfA1 LYS 177 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.59 1idfA1 LYS 177 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 1idfA1 LYS 177 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1idfA1 LYS 177 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1idfA1 PHE 178 H 0.13 0.51 -0.01 -0.55 8.34 8.41 1idfA1 PHE 178 HA -0.03 -0.06 0.38 -0.75 4.62 4.16 1idfA1 PHE 178 HB2 -0.06 0.02 0.13 -0.04 3.15 3.20 1idfA1 PHE 178 HB3 -0.06 0.14 0.16 -0.04 3.06 3.26 1idfA1 PHE 178 HD2 -0.02 0.01 -0.05 -0.04 7.28 7.18 1idfA1 PHE 178 HE2 0.00 0.00 -0.05 -0.04 7.38 7.30 1idfA1 PHE 178 HZ 0.00 0.02 -0.05 -0.04 7.32 7.25 1idfA1 LEU 179 H 0.07 0.57 -0.13 -0.55 8.37 8.33 1idfA1 LEU 179 HA -0.16 -0.03 0.50 -0.75 4.35 3.91 1idfA1 LEU 179 HB2 0.03 0.13 0.21 -0.04 1.64 1.97 1idfA1 LEU 179 HB3 -0.00 -0.01 -0.00 -0.04 1.64 1.59 1idfA1 LEU 179 HG 0.05 -0.05 -0.02 -0.04 1.64 1.57 1idfA1 LEU 179 HD13 0.11 -0.01 -0.03 -0.04 0.93 0.96 1idfA1 LEU 179 HD23 0.10 0.03 -0.14 -0.04 0.89 0.83 1idfA1 ARG 180 H -0.03 0.58 0.02 -0.55 8.46 8.48 1idfA1 ARG 180 HA -0.05 0.03 0.48 -0.75 4.34 4.05 1idfA1 ARG 180 HB2 -0.02 0.07 0.23 -0.04 1.90 2.14 1idfA1 ARG 180 HB3 -0.03 -0.03 0.04 -0.04 1.80 1.75 1idfA1 ARG 180 HG2 -0.02 0.11 0.08 -0.04 1.67 1.80 1idfA1 ARG 180 HG3 -0.01 -0.05 0.05 -0.04 1.67 1.62 1idfA1 ARG 180 HD2 -0.00 -0.00 -0.00 -0.04 3.22 3.17 1idfA1 ARG 180 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.12 1idfA1 GLU 181 H -0.06 0.63 0.05 -0.55 8.60 8.67 1idfA1 GLU 181 HA -0.05 0.06 0.30 -0.75 4.29 3.85 1idfA1 GLU 181 HB2 -0.04 -0.05 0.11 -0.04 2.09 2.07 1idfA1 GLU 181 HB3 -0.03 -0.02 0.03 -0.04 1.99 1.93 1idfA1 GLU 181 HG2 -0.01 0.18 0.11 -0.04 2.34 2.57 1idfA1 GLU 181 HG3 -0.00 -0.05 -0.01 -0.04 2.34 2.23 1idfA1 GLU 182 H -0.23 0.29 0.10 -0.55 8.60 8.22 1idfA1 GLU 182 HA -0.13 0.12 0.53 -0.75 4.29 4.07 1idfA1 GLU 182 HB2 -0.91 0.12 0.15 -0.04 2.09 1.42 1idfA1 GLU 182 HB3 -0.24 -0.03 0.06 -0.04 1.99 1.74 1idfA1 GLU 182 HG2 -0.00 -0.06 0.02 -0.04 2.34 2.25 1idfA1 GLU 182 HG3 0.26 -0.03 0.04 -0.04 2.34 2.56 1idfA1 MET 183 H -0.34 0.35 -0.03 -0.55 8.47 7.90 1idfA1 MET 183 HA -0.16 0.29 1.24 -0.75 4.52 5.14 1idfA1 MET 183 HB2 -0.20 0.05 0.12 -0.04 2.15 2.08 1idfA1 MET 183 HB3 -0.10 -0.06 0.13 -0.04 2.03 1.95 1idfA1 MET 183 HG2 -0.92 0.03 -0.14 -0.04 2.63 1.57 1idfA1 MET 183 HG3 -0.16 -0.08 -0.04 -0.04 2.56 2.23 1idfA1 MET 183 HE3 -0.02 -0.00 0.04 -0.04 2.10 2.08 1idfA1 GLY 184 H -0.11 0.27 -0.18 -0.55 8.43 7.86 1idfA1 GLY 184 HA2 -0.05 0.13 0.27 -0.51 4.01 3.85 1idfA1 GLY 184 HA3 -0.04 0.01 0.35 -0.51 4.01 3.82 1idfA1 VAL 185 H -0.06 0.40 0.01 -0.55 8.24 8.05 1idfA1 VAL 185 HA -0.01 0.08 0.60 -0.75 4.13 4.04 1idfA1 VAL 185 HB -0.02 -0.01 -0.06 -0.04 2.12 1.99 1idfA1 VAL 185 HG13 0.01 -0.04 -0.13 -0.04 0.97 0.76 1idfA1 VAL 185 HG23 -0.02 0.06 -0.09 -0.04 0.95 0.85 1idfA1 LYS 186 H -0.01 0.19 0.25 -0.55 8.42 8.30 1idfA1 LYS 186 HA -0.02 0.23 0.83 -0.75 4.32 4.60 1idfA1 LYS 186 HB2 -0.01 0.00 0.14 -0.04 1.87 1.95 1idfA1 LYS 186 HB3 -0.02 -0.00 0.04 -0.04 1.79 1.77 1idfA1 LYS 186 HG2 -0.02 -0.02 0.00 -0.04 1.46 1.39 1idfA1 LYS 186 HG3 -0.02 0.03 -0.02 -0.04 1.46 1.41 1idfA1 LYS 186 HD2 -0.02 -0.07 -0.56 -0.04 1.69 1.00 1idfA1 LYS 186 HD3 -0.02 0.04 -0.02 -0.04 1.68 1.64 1idfA1 LYS 186 HE2 -0.02 0.03 -0.06 -0.04 2.99 2.89 1idfA1 LYS 186 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.86 1idfA1 LYS 187 H -0.01 0.05 0.02 -0.55 8.42 7.93 1idfA1 LYS 187 HA -0.02 0.14 0.05 -0.75 4.32 3.74 1idfA1 LYS 187 HB2 0.00 -0.02 0.07 -0.04 1.87 1.88 1idfA1 LYS 187 HB3 -0.00 0.00 0.16 -0.04 1.79 1.90 1idfA1 LYS 187 HG2 -0.01 0.04 0.01 -0.04 1.46 1.46 1idfA1 LYS 187 HG3 -0.00 -0.02 0.08 -0.04 1.46 1.48 1idfA1 LYS 187 HD2 0.00 -0.02 0.04 -0.04 1.69 1.67 1idfA1 LYS 187 HD3 -0.01 -0.00 0.04 -0.04 1.68 1.67 1idfA1 LYS 187 HE2 -0.00 0.02 0.03 -0.04 2.99 2.99 1idfA1 LYS 187 HE3 0.00 0.01 0.04 -0.04 2.99 3.00 1idfA1 ILE 188 H -0.01 0.18 -0.70 -0.55 8.25 7.17 1idfA1 ILE 188 HA 0.01 0.01 0.55 -0.75 4.18 3.99 1idfA1 ILE 188 HB 0.00 0.08 -0.03 -0.04 1.89 1.90 1idfA1 ILE 188 HG12 0.03 -0.02 -0.17 -0.04 1.49 1.28 1idfA1 ILE 188 HG13 0.01 -0.03 -0.22 -0.04 1.21 0.93 1idfA1 ILE 188 HG23 0.04 -0.02 -0.24 -0.04 0.93 0.67 1idfA1 ILE 188 HD13 0.03 0.01 -0.08 -0.04 0.88 0.80 1idfA1 ARG 189 H -0.02 0.08 0.12 -0.55 8.46 8.09 1idfA1 ARG 189 HA -0.22 0.12 0.33 -0.75 4.34 3.82 1idfA1 ARG 189 HB2 -0.09 0.04 0.11 -0.04 1.90 1.91 1idfA1 ARG 189 HB3 -0.06 -0.07 0.17 -0.04 1.80 1.80 1idfA1 ARG 189 HG2 -0.12 -0.02 0.02 -0.04 1.67 1.50 1idfA1 ARG 189 HG3 -0.82 -0.00 -0.08 -0.04 1.67 0.74 1idfA1 ARG 189 HD2 -0.27 0.04 0.03 -0.04 3.22 2.99 1idfA1 ARG 189 HD3 -0.18 -0.02 0.00 -0.04 3.22 2.98 1idfA1 PHE 190 H 0.11 0.06 -0.07 -0.55 8.34 7.88 1idfA1 PHE 190 HA 0.02 0.26 0.98 -0.75 4.62 5.12 1idfA1 PHE 190 HB2 0.03 -0.05 0.13 -0.04 3.15 3.22 1idfA1 PHE 190 HB3 0.05 0.09 0.02 -0.04 3.06 3.17 1idfA1 PHE 190 HD2 0.03 -0.02 -0.01 -0.04 7.28 7.23 1idfA1 PHE 190 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.32 1idfA1 PHE 190 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.26 1idfA1 PRO 191 HA 0.07 0.08 0.60 -0.51 4.44 4.69 1idfA1 PRO 191 HB2 0.02 -0.02 -0.04 -0.04 2.28 2.20 1idfA1 PRO 191 HB3 0.03 0.03 -0.01 -0.04 2.02 2.02 1idfA1 PRO 191 HG2 0.04 -0.03 0.05 -0.04 2.03 2.04 1idfA1 PRO 191 HG3 0.01 0.09 0.01 -0.04 2.03 2.10 1idfA1 PRO 191 HD2 0.06 0.15 0.16 -0.04 3.68 4.01 1idfA1 PRO 191 HD3 0.01 0.28 -0.25 -0.04 3.65 3.66 1idfA1 GLU 192 H 0.11 0.12 -0.11 -0.55 8.60 8.17 1idfA1 GLU 192 HA -0.12 0.01 0.46 -0.75 4.29 3.89 1idfA1 GLU 192 HB2 0.06 0.01 0.10 -0.04 2.09 2.22 1idfA1 GLU 192 HB3 0.12 0.04 -0.01 -0.04 1.99 2.10 1idfA1 GLU 192 HG2 -0.28 -0.02 0.05 -0.04 2.34 2.04 1idfA1 GLU 192 HG3 -0.06 0.01 0.03 -0.04 2.34 2.27 1idfA1 HIS 193 H -0.35 0.08 0.16 -0.55 8.41 7.76 1idfA1 HIS 193 HA 0.02 -0.08 0.26 -0.75 4.63 4.08 1idfA1 HIS 193 HB2 -0.01 0.15 -0.14 -0.04 3.26 3.22 1idfA1 HIS 193 HB3 -0.00 -0.01 0.08 -0.04 3.20 3.23 1idfA1 HIS 193 HD2 0.00 0.05 -0.27 -0.04 6.97 6.72 1idfA1 HIS 193 HE1 0.00 0.02 -0.01 -0.04 7.75 7.73 1idfA1 CYS 194 H 0.04 0.13 -0.15 -0.55 8.50 7.97 1idfA1 CYS 194 HA 0.08 0.12 0.86 -0.75 4.58 4.90 1idfA1 CYS 194 HB2 0.11 0.37 -0.19 -0.04 2.97 3.21 1idfA1 CYS 194 HB3 0.07 -0.00 0.03 -0.04 2.97 3.02 1idfA1 GLY 195 H 0.07 0.19 0.19 -0.55 8.43 8.34 1idfA1 GLY 195 HA2 0.11 0.11 0.65 -0.51 4.01 4.37 1idfA1 GLY 195 HA3 0.07 0.01 0.30 -0.51 4.01 3.88 1idfA1 ILE 196 H 0.18 0.27 0.20 -0.55 8.25 8.35 1idfA1 ILE 196 HA 0.12 0.16 0.88 -0.75 4.18 4.59 1idfA1 ILE 196 HB 0.48 -0.08 0.06 -0.04 1.89 2.32 1idfA1 ILE 196 HG12 0.15 -0.05 -0.54 -0.04 1.49 1.00 1idfA1 ILE 196 HG13 0.16 -0.01 -0.10 -0.04 1.21 1.23 1idfA1 ILE 196 HG23 0.28 0.01 -0.11 -0.04 0.93 1.07 1idfA1 ILE 196 HD13 0.11 0.03 -0.08 -0.04 0.88 0.89 1idfA1 GLY 197 H 0.07 0.28 0.23 -0.55 8.43 8.46 1idfA1 GLY 197 HA2 -0.17 0.39 0.95 -0.51 4.01 4.68 1idfA1 GLY 197 HA3 -0.05 -0.02 0.33 -0.51 4.01 3.76 1idfA1 ILE 198 H -0.12 0.52 0.31 -0.55 8.25 8.41 1idfA1 ILE 198 HA 0.06 0.11 0.89 -0.75 4.18 4.48 1idfA1 ILE 198 HB -0.04 -0.00 0.11 -0.04 1.89 1.91 1idfA1 ILE 198 HG12 -0.01 -0.01 -0.27 -0.04 1.49 1.16 1idfA1 ILE 198 HG13 0.18 0.01 -0.10 -0.04 1.21 1.26 1idfA1 ILE 198 HG23 0.08 -0.00 -0.19 -0.04 0.93 0.78 1idfA1 ILE 198 HD13 0.29 0.03 -0.14 -0.04 0.88 1.02 1idfA1 LYS 199 H 0.05 0.27 0.09 -0.55 8.42 8.28 1idfA1 LYS 199 HA 0.02 0.15 0.57 -0.75 4.32 4.31 1idfA1 LYS 199 HB2 0.03 0.03 -0.00 -0.04 1.87 1.88 1idfA1 LYS 199 HB3 0.05 0.04 0.17 -0.04 1.79 2.01 1idfA1 LYS 199 HG2 0.03 0.08 -0.15 -0.04 1.46 1.38 1idfA1 LYS 199 HG3 0.02 -0.21 0.07 -0.04 1.46 1.29 1idfA1 LYS 199 HD2 0.04 0.08 0.02 -0.04 1.69 1.79 1idfA1 LYS 199 HD3 0.04 -0.03 -0.07 -0.04 1.68 1.59 1idfA1 LYS 199 HE2 0.01 0.05 0.04 -0.04 2.99 3.04 1idfA1 LYS 199 HE3 0.01 -0.01 0.04 -0.04 2.99 2.99 1idfA1 PRO 200 HA 0.09 0.17 0.80 -0.51 4.44 4.99 1idfA1 PRO 200 HB2 0.06 0.02 -0.01 -0.04 2.28 2.31 1idfA1 PRO 200 HB3 0.06 0.09 0.00 -0.04 2.02 2.13 1idfA1 PRO 200 HG2 0.04 -0.01 0.08 -0.04 2.03 2.09 1idfA1 PRO 200 HG3 0.03 0.12 -0.02 -0.04 2.03 2.11 1idfA1 PRO 200 HD2 0.03 0.16 0.07 -0.04 3.68 3.89 1idfA1 PRO 200 HD3 0.02 0.28 -0.27 -0.04 3.65 3.64 1idfA1 CYS 201 H 0.14 0.34 0.12 -0.55 8.50 8.56 1idfA1 CYS 201 HA 0.13 0.08 0.76 -0.75 4.58 4.79 1idfA1 CYS 201 HB2 0.13 -0.10 -0.10 -0.04 2.97 2.86 1idfA1 CYS 201 HB3 0.22 0.09 0.26 -0.04 2.97 3.51 1idfA1 SER 202 H 0.09 0.10 0.08 -0.55 8.46 8.18 1idfA1 SER 202 HA 0.15 0.34 1.09 -0.75 4.49 5.31 1idfA1 SER 202 HB2 -0.13 -0.07 0.13 -0.04 3.95 3.84 1idfA1 SER 202 HB3 0.01 0.13 -0.01 -0.04 3.93 4.02 1idfA1 GLU 203 H -0.76 0.23 0.15 -0.55 8.60 7.67 1idfA1 GLU 203 HA -1.67 0.12 0.55 -0.75 4.29 2.53 1idfA1 GLU 203 HB2 -1.39 0.04 0.16 -0.04 2.09 0.87 1idfA1 GLU 203 HB3 -0.58 -0.02 0.19 -0.04 1.99 1.54 1idfA1 GLU 203 HG2 -0.57 0.03 -0.07 -0.04 2.34 1.69 1idfA1 GLU 203 HG3 -1.66 0.01 0.05 -0.04 2.34 0.69 1idfA1 GLU 204 H -0.28 0.15 0.05 -0.55 8.60 7.97 1idfA1 GLU 204 HA -0.21 0.13 0.12 -0.75 4.29 3.58 1idfA1 GLU 204 HB2 -0.15 -0.03 0.14 -0.04 2.09 2.01 1idfA1 GLU 204 HB3 -0.13 0.05 0.05 -0.04 1.99 1.92 1idfA1 GLU 204 HG2 -0.10 0.05 0.03 -0.04 2.34 2.28 1idfA1 GLU 204 HG3 -0.12 0.04 0.05 -0.04 2.34 2.27 1idfA1 GLY 205 H -0.15 -0.05 -0.46 -0.55 8.43 7.22 1idfA1 GLY 205 HA2 -0.11 0.16 0.41 -0.51 4.01 3.95 1idfA1 GLY 205 HA3 -0.04 -0.04 0.22 -0.51 4.01 3.65 1idfA1 THR 206 H -0.08 0.49 -0.06 -0.55 8.28 8.08 1idfA1 THR 206 HA 0.18 0.09 0.74 -0.75 4.39 4.64 1idfA1 THR 206 HB 0.02 0.01 0.09 -0.04 4.32 4.39 1idfA1 THR 206 HG23 0.48 -0.02 0.03 -0.04 1.22 1.67 1idfA1 LYS 207 H -0.14 0.48 -0.18 -0.55 8.42 8.02 1idfA1 LYS 207 HA -0.06 0.08 0.50 -0.75 4.32 4.08 1idfA1 LYS 207 HB2 -0.15 0.07 0.05 -0.04 1.87 1.80 1idfA1 LYS 207 HB3 -0.07 0.02 0.03 -0.04 1.79 1.73 1idfA1 LYS 207 HG2 -0.08 0.10 -0.06 -0.04 1.46 1.37 1idfA1 LYS 207 HG3 -0.31 0.01 0.02 -0.04 1.46 1.15 1idfA1 LYS 207 HD2 -0.20 -0.04 -0.06 -0.04 1.69 1.35 1idfA1 LYS 207 HD3 -0.06 0.02 -0.01 -0.04 1.68 1.58 1idfA1 LYS 207 HE2 0.03 0.20 0.09 -0.04 2.99 3.27 1idfA1 LYS 207 HE3 -0.43 -0.11 0.01 -0.04 2.99 2.42 1idfA1 ARG 208 H -0.08 0.32 -0.14 -0.55 8.46 8.00 1idfA1 ARG 208 HA 0.01 0.10 0.43 -0.75 4.34 4.13 1idfA1 ARG 208 HB2 -0.33 0.02 0.05 -0.04 1.90 1.60 1idfA1 ARG 208 HB3 -0.20 0.02 0.12 -0.04 1.80 1.70 1idfA1 ARG 208 HG2 -0.20 0.29 0.30 -0.04 1.67 2.02 1idfA1 ARG 208 HG3 -0.22 0.02 0.07 -0.04 1.67 1.50 1idfA1 ARG 208 HD2 -1.23 0.02 0.02 -0.04 3.22 1.99 1idfA1 ARG 208 HD3 -0.40 -0.01 0.01 -0.04 3.22 2.78 1idfA1 LEU 209 H 0.09 0.19 -0.35 -0.55 8.37 7.76 1idfA1 LEU 209 HA 0.27 0.13 0.49 -0.75 4.35 4.49 1idfA1 LEU 209 HB2 0.24 0.01 0.10 -0.04 1.64 1.95 1idfA1 LEU 209 HB3 0.19 0.02 0.10 -0.04 1.64 1.91 1idfA1 LEU 209 HG 0.16 -0.01 -0.23 -0.04 1.64 1.51 1idfA1 LEU 209 HD13 0.21 -0.01 -0.13 -0.04 0.93 0.97 1idfA1 LEU 209 HD23 0.27 0.00 -0.09 -0.04 0.89 1.03 1idfA1 VAL 210 H -0.02 0.50 -0.05 -0.55 8.24 8.12 1idfA1 VAL 210 HA -0.14 0.02 0.50 -0.75 4.13 3.76 1idfA1 VAL 210 HB -0.12 0.05 0.12 -0.04 2.12 2.13 1idfA1 VAL 210 HG13 -0.20 -0.01 -0.00 -0.04 0.97 0.71 1idfA1 VAL 210 HG23 -0.29 0.04 0.04 -0.04 0.95 0.69 1idfA1 ARG 211 H 0.01 0.63 -0.20 -0.55 8.46 8.34 1idfA1 ARG 211 HA 0.10 0.01 0.46 -0.75 4.34 4.15 1idfA1 ARG 211 HB2 0.09 0.04 0.12 -0.04 1.90 2.12 1idfA1 ARG 211 HB3 0.09 0.08 0.15 -0.04 1.80 2.07 1idfA1 ARG 211 HG2 0.16 0.02 -0.10 -0.04 1.67 1.70 1idfA1 ARG 211 HG3 0.23 -0.01 0.01 -0.04 1.67 1.86 1idfA1 ARG 211 HD2 0.06 0.00 0.00 -0.04 3.22 3.25 1idfA1 ARG 211 HD3 0.06 0.01 -0.02 -0.04 3.22 3.23 1idfA1 ALA 212 H 0.05 0.40 -0.22 -0.55 8.40 8.09 1idfA1 ALA 212 HA 0.03 0.02 0.23 -0.75 4.34 3.87 1idfA1 ALA 212 HB3 0.10 0.03 0.07 -0.04 1.41 1.57 1idfA1 ALA 213 H -0.34 0.30 -0.36 -0.55 8.40 7.44 1idfA1 ALA 213 HA -1.46 0.07 0.40 -0.75 4.34 2.60 1idfA1 ALA 213 HB3 -0.51 0.01 0.03 -0.04 1.41 0.90 1idfA1 ILE 214 H -0.32 0.57 -0.00 -0.55 8.25 7.95 1idfA1 ILE 214 HA -0.27 0.02 0.60 -0.75 4.18 3.78 1idfA1 ILE 214 HB -0.72 0.13 0.18 -0.04 1.89 1.44 1idfA1 ILE 214 HG12 -0.31 -0.01 -0.03 -0.04 1.49 1.10 1idfA1 ILE 214 HG13 -0.30 -0.07 -0.00 -0.04 1.21 0.79 1idfA1 ILE 214 HG23 -0.90 -0.00 -0.09 -0.04 0.93 -0.10 1idfA1 ILE 214 HD13 -0.29 -0.00 -0.08 -0.04 0.88 0.47 1idfA1 GLU 215 H -0.19 0.65 -0.03 -0.55 8.60 8.49 1idfA1 GLU 215 HA 0.02 0.00 0.33 -0.75 4.29 3.89 1idfA1 GLU 215 HB2 0.04 0.08 0.05 -0.04 2.09 2.23 1idfA1 GLU 215 HB3 0.08 -0.00 -0.06 -0.04 1.99 1.96 1idfA1 GLU 215 HG2 0.20 -0.02 0.02 -0.04 2.34 2.50 1idfA1 GLU 215 HG3 0.32 0.02 -0.00 -0.04 2.34 2.63 1idfA1 TYR 216 H -0.02 0.36 -0.48 -0.55 8.29 7.60 1idfA1 TYR 216 HA 0.04 0.05 0.50 -0.75 4.56 4.39 1idfA1 TYR 216 HB2 0.16 0.03 0.04 -0.04 3.06 3.26 1idfA1 TYR 216 HB3 -0.09 0.06 0.08 -0.04 2.98 2.99 1idfA1 TYR 216 HD2 0.17 0.02 -0.26 -0.04 7.15 7.04 1idfA1 TYR 216 HE2 0.11 0.01 -0.12 -0.04 6.85 6.80 1idfA1 ALA 217 H -0.00 0.40 -0.17 -0.55 8.40 8.08 1idfA1 ALA 217 HA 0.09 0.02 0.44 -0.75 4.34 4.14 1idfA1 ALA 217 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 1idfA1 ILE 218 H -0.05 0.53 -0.18 -0.55 8.25 8.00 1idfA1 ILE 218 HA -0.02 -0.02 0.35 -0.75 4.18 3.74 1idfA1 ILE 218 HB 0.01 0.13 0.14 -0.04 1.89 2.13 1idfA1 ILE 218 HG12 0.02 -0.07 0.06 -0.04 1.49 1.45 1idfA1 ILE 218 HG13 -0.04 -0.01 -0.01 -0.04 1.21 1.10 1idfA1 ILE 218 HG23 0.03 -0.03 -0.08 -0.04 0.93 0.82 1idfA1 ILE 218 HD13 0.09 -0.00 -0.05 -0.04 0.88 0.88 1idfA1 ALA 219 H -0.05 0.47 -0.11 -0.55 8.40 8.16 1idfA1 ALA 219 HA -0.04 -0.00 0.37 -0.75 4.34 3.91 1idfA1 ALA 219 HB3 -0.09 0.01 0.13 -0.04 1.41 1.42 1idfA1 ASN 220 H -0.16 0.33 -0.51 -0.55 8.53 7.64 1idfA1 ASN 220 HA -0.10 0.16 0.61 -0.75 4.76 4.68 1idfA1 ASN 220 HB2 -0.33 0.09 -0.02 -0.04 2.88 2.58 1idfA1 ASN 220 HB3 -0.13 -0.04 0.06 -0.04 2.79 2.64 1idfA1 ASN 220 HD21 -0.71 -0.05 -0.08 -0.04 7.03 6.15 1idfA1 ASN 220 HD22 -0.94 0.29 0.03 -0.04 7.74 7.07 1idfA1 ASP 221 H -0.05 0.31 -0.15 -0.55 8.40 7.98 1idfA1 ASP 221 HA -0.01 -0.01 0.30 -0.75 4.63 4.15 1idfA1 ASP 221 HB2 -0.01 0.02 -0.16 -0.04 2.71 2.52 1idfA1 ASP 221 HB3 -0.01 0.11 -0.01 -0.04 2.70 2.75 1idfA1 ARG 222 H -0.00 0.31 0.07 -0.55 8.46 8.29 1idfA1 ARG 222 HA 0.03 0.22 0.67 -0.75 4.34 4.51 1idfA1 ARG 222 HB2 0.04 -0.06 0.03 -0.04 1.90 1.88 1idfA1 ARG 222 HB3 0.06 -0.10 0.05 -0.04 1.80 1.77 1idfA1 ARG 222 HG2 0.04 0.05 -0.18 -0.04 1.67 1.54 1idfA1 ARG 222 HG3 0.21 -0.06 -0.10 -0.04 1.67 1.68 1idfA1 ARG 222 HD2 0.05 0.17 -0.41 -0.04 3.22 2.98 1idfA1 ARG 222 HD3 0.09 0.03 -0.19 -0.04 3.22 3.11 1idfA1 ASP 223 H 0.02 0.15 0.15 -0.55 8.40 8.17 1idfA1 ASP 223 HA -0.00 0.19 0.61 -0.75 4.63 4.67 1idfA1 ASP 223 HB2 -0.01 0.03 0.05 -0.04 2.71 2.74 1idfA1 ASP 223 HB3 -0.01 -0.02 0.08 -0.04 2.70 2.71 1idfA1 SER 224 H -0.01 0.20 0.08 -0.55 8.46 8.19 1idfA1 SER 224 HA -0.06 0.15 0.73 -0.75 4.49 4.56 1idfA1 SER 224 HB2 -0.13 -0.03 0.03 -0.04 3.95 3.78 1idfA1 SER 224 HB3 -0.10 0.06 -0.00 -0.04 3.93 3.85 1idfA1 VAL 225 H -0.10 0.70 0.30 -0.55 8.24 8.59 1idfA1 VAL 225 HA -0.05 0.22 0.75 -0.75 4.13 4.29 1idfA1 VAL 225 HB -0.14 -0.01 0.15 -0.04 2.12 2.08 1idfA1 VAL 225 HG13 -0.15 -0.02 -0.24 -0.04 0.97 0.51 1idfA1 VAL 225 HG23 -0.11 0.00 -0.20 -0.04 0.95 0.60 1idfA1 THR 226 H -0.03 0.76 0.29 -0.55 8.28 8.76 1idfA1 THR 226 HA -0.13 0.16 0.95 -0.75 4.39 4.61 1idfA1 THR 226 HB 0.01 -0.00 0.06 -0.04 4.32 4.34 1idfA1 THR 226 HG23 -0.05 -0.03 -0.31 -0.04 1.22 0.80 1idfA1 LEU 227 H -0.12 0.58 0.26 -0.55 8.37 8.54 1idfA1 LEU 227 HA 0.01 0.26 0.86 -0.75 4.35 4.73 1idfA1 LEU 227 HB2 -0.18 0.21 0.31 -0.04 1.64 1.94 1idfA1 LEU 227 HB3 -0.02 -0.12 0.05 -0.04 1.64 1.51 1idfA1 LEU 227 HG -0.32 -0.03 -0.03 -0.04 1.64 1.23 1idfA1 LEU 227 HD13 -0.22 0.01 -0.12 -0.04 0.93 0.56 1idfA1 LEU 227 HD23 -0.61 0.00 -0.08 -0.04 0.89 0.17 1idfA1 VAL 228 H -0.00 0.56 0.30 -0.55 8.24 8.54 1idfA1 VAL 228 HA 0.01 0.31 1.13 -0.75 4.13 4.84 1idfA1 VAL 228 HB -0.46 0.02 -0.03 -0.04 2.12 1.61 1idfA1 VAL 228 HG13 -0.75 0.04 -0.20 -0.04 0.97 0.02 1idfA1 VAL 228 HG23 -0.19 -0.05 -0.14 -0.04 0.95 0.53 1idfA1 HIS 229 H -0.17 0.45 0.35 -0.55 8.41 8.49 1idfA1 HIS 229 HA -0.06 0.02 0.67 -0.75 4.63 4.52 1idfA1 HIS 229 HB2 0.08 0.03 -0.02 -0.04 3.26 3.32 1idfA1 HIS 229 HB3 0.17 0.18 -0.42 -0.04 3.20 3.08 1idfA1 HIS 229 HD2 0.06 0.34 -0.01 -0.04 6.97 7.32 1idfA1 HIS 229 HE1 0.08 0.05 -0.10 -0.04 7.75 7.74 1idfA1 MET 230 H -0.02 0.23 0.09 -0.55 8.47 8.22 1idfA1 MET 230 HA -0.12 0.02 0.94 -0.75 4.52 4.61 1idfA1 MET 230 HB2 -0.02 0.03 0.14 -0.04 2.15 2.26 1idfA1 MET 230 HB3 -0.01 0.03 0.27 -0.04 2.03 2.28 1idfA1 MET 230 HG2 0.00 0.13 0.09 -0.04 2.63 2.81 1idfA1 MET 230 HG3 -0.01 -0.10 0.14 -0.04 2.56 2.55 1idfA1 MET 230 HE3 0.00 0.04 0.01 -0.04 2.10 2.10 1idfA1 GLY 231 H -0.17 0.37 -0.31 -0.55 8.43 7.78 1idfA1 GLY 231 HA2 0.11 0.03 0.37 -0.51 4.01 4.01 1idfA1 GLY 231 HA3 0.40 0.17 0.05 -0.51 4.01 4.13 1idfA1 ASN 232 H 0.01 0.06 -0.14 -0.55 8.53 7.92 1idfA1 ASN 232 HA 0.03 0.27 0.84 -0.75 4.76 5.15 1idfA1 ASN 232 HB2 0.02 0.11 0.12 -0.04 2.88 3.08 1idfA1 ASN 232 HB3 0.04 0.01 0.06 -0.04 2.79 2.86 1idfA1 ASN 232 HD21 0.01 0.01 -0.04 -0.04 7.03 6.96 1idfA1 ASN 232 HD22 0.01 0.08 -0.03 -0.04 7.74 7.76 1idfA1 ILE 233 H -0.00 -0.08 -0.19 -0.55 8.25 7.43 1idfA1 ILE 233 HA -0.03 0.25 0.70 -0.75 4.18 4.34 1idfA1 ILE 233 HB -0.01 -0.12 0.07 -0.04 1.89 1.78 1idfA1 ILE 233 HG12 -0.00 0.03 0.00 -0.04 1.49 1.48 1idfA1 ILE 233 HG13 -0.01 0.09 0.06 -0.04 1.21 1.30 1idfA1 ILE 233 HG23 -0.01 0.01 -0.10 -0.04 0.93 0.79 1idfA1 ILE 233 HD13 -0.00 0.01 -0.16 -0.04 0.88 0.69 1idfA1 MET 234 H -0.01 0.14 0.06 -0.55 8.47 8.11 1idfA1 MET 234 HA -0.08 0.27 0.82 -0.75 4.52 4.78 1idfA1 MET 234 HB2 0.01 0.08 0.29 -0.04 2.15 2.49 1idfA1 MET 234 HB3 0.01 -0.19 0.25 -0.04 2.03 2.05 1idfA1 MET 234 HG2 -0.00 0.11 0.04 -0.04 2.63 2.73 1idfA1 MET 234 HG3 -0.01 0.02 -0.18 -0.04 2.56 2.35 1idfA1 MET 234 HE3 0.01 0.03 0.08 -0.04 2.10 2.17 1idfA1 LYS 235 H -0.26 0.40 -0.16 -0.55 8.42 7.84 1idfA1 LYS 235 HA -0.08 0.11 0.14 -0.75 4.32 3.74 1idfA1 LYS 235 HB2 -0.82 0.02 0.08 -0.04 1.87 1.11 1idfA1 LYS 235 HB3 -0.41 0.06 -0.01 -0.04 1.79 1.39 1idfA1 LYS 235 HG2 -0.09 0.04 0.02 -0.04 1.46 1.39 1idfA1 LYS 235 HG3 -0.13 -0.00 -0.11 -0.04 1.46 1.18 1idfA1 LYS 235 HD2 -0.25 -0.00 -0.01 -0.04 1.69 1.39 1idfA1 LYS 235 HD3 -0.16 0.01 0.00 -0.04 1.68 1.49 1idfA1 LYS 235 HE2 -0.06 0.14 0.03 -0.04 2.99 3.06 1idfA1 LYS 235 HE3 -0.07 0.01 0.03 -0.04 2.99 2.92 1idfA1 PHE 236 H -0.15 0.08 -0.30 -0.55 8.34 7.42 1idfA1 PHE 236 HA -0.07 0.25 0.61 -0.75 4.62 4.66 1idfA1 PHE 236 HB2 0.01 0.00 0.02 -0.04 3.15 3.15 1idfA1 PHE 236 HB3 -0.00 0.08 0.13 -0.04 3.06 3.22 1idfA1 PHE 236 HD2 -0.02 0.06 -0.22 -0.04 7.28 7.06 1idfA1 PHE 236 HE2 -0.01 0.06 -0.04 -0.04 7.38 7.35 1idfA1 PHE 236 HZ -0.01 0.06 -0.01 -0.04 7.32 7.32 1idfA1 THR 237 H 0.08 0.18 -0.04 -0.55 8.28 7.95 1idfA1 THR 237 HA 0.16 0.31 0.95 -0.75 4.39 5.05 1idfA1 THR 237 HB 0.08 -0.04 -0.00 -0.04 4.32 4.32 1idfA1 THR 237 HG23 0.11 0.03 -0.07 -0.04 1.22 1.25 1idfA1 GLU 238 H 0.06 0.28 0.24 -0.55 8.60 8.63 1idfA1 GLU 238 HA 0.11 0.12 0.51 -0.75 4.29 4.27 1idfA1 GLU 238 HB2 0.08 0.14 -0.05 -0.04 2.09 2.22 1idfA1 GLU 238 HB3 0.13 -0.13 -0.05 -0.04 1.99 1.90 1idfA1 GLU 238 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 1idfA1 GLU 238 HG3 0.01 0.10 0.10 -0.04 2.34 2.52 1idfA1 GLY 239 H 0.07 0.40 -0.09 -0.55 8.43 8.26 1idfA1 GLY 239 HA2 0.06 0.01 0.49 -0.51 4.01 4.06 1idfA1 GLY 239 HA3 0.03 0.17 0.28 -0.51 4.01 3.98 1idfA1 ALA 240 H 0.02 -0.04 -0.49 -0.55 8.40 7.34 1idfA1 ALA 240 HA -0.37 0.10 0.44 -0.75 4.34 3.76 1idfA1 ALA 240 HB3 -0.36 0.03 -0.10 -0.04 1.41 0.94 1idfA1 PHE 241 H 0.28 0.43 -0.11 -0.55 8.34 8.39 1idfA1 PHE 241 HA 0.30 0.00 0.34 -0.75 4.62 4.51 1idfA1 PHE 241 HB2 0.16 -0.01 0.10 -0.04 3.15 3.35 1idfA1 PHE 241 HB3 0.08 0.04 0.11 -0.04 3.06 3.25 1idfA1 PHE 241 HD2 0.07 -0.01 -0.15 -0.04 7.28 7.15 1idfA1 PHE 241 HE2 0.01 0.10 -0.12 -0.04 7.38 7.33 1idfA1 PHE 241 HZ 0.00 0.05 -0.35 -0.04 7.32 6.97 1idfA1 LYS 242 H 0.05 0.29 -0.45 -0.55 8.42 7.76 1idfA1 LYS 242 HA -0.14 0.05 0.42 -0.75 4.32 3.89 1idfA1 LYS 242 HB2 -0.74 -0.06 0.04 -0.04 1.87 1.06 1idfA1 LYS 242 HB3 -0.20 0.10 0.15 -0.04 1.79 1.80 1idfA1 LYS 242 HG2 0.20 0.03 -0.21 -0.04 1.46 1.43 1idfA1 LYS 242 HG3 -0.12 -0.03 -0.04 -0.04 1.46 1.23 1idfA1 LYS 242 HD2 -0.10 -0.11 0.02 -0.04 1.69 1.46 1idfA1 LYS 242 HD3 -0.04 0.14 0.07 -0.04 1.68 1.81 1idfA1 LYS 242 HE2 0.06 0.03 -0.07 -0.04 2.99 2.97 1idfA1 LYS 242 HE3 0.07 -0.04 -0.03 -0.04 2.99 2.95 1idfA1 ASP 243 H -0.05 0.47 -0.02 -0.55 8.40 8.25 1idfA1 ASP 243 HA 0.11 0.02 0.30 -0.75 4.63 4.31 1idfA1 ASP 243 HB2 -0.25 0.10 0.23 -0.04 2.71 2.75 1idfA1 ASP 243 HB3 -0.12 -0.04 0.05 -0.04 2.70 2.55 1idfA1 TRP 244 H 0.04 0.63 -0.12 -0.55 7.97 7.96 1idfA1 TRP 244 HA -0.00 0.03 0.41 -0.75 4.62 4.31 1idfA1 TRP 244 HB2 -0.05 0.04 -0.03 -0.04 3.23 3.15 1idfA1 TRP 244 HB3 -0.05 -0.03 -0.05 -0.04 3.23 3.05 1idfA1 TRP 244 HD1 0.01 0.02 0.01 -0.04 7.22 7.22 1idfA1 TRP 244 HE1 0.01 0.04 -0.02 -0.04 10.20 10.19 1idfA1 TRP 244 HE3 0.07 0.01 -0.39 -0.04 7.59 7.24 1idfA1 TRP 244 HZ2 0.01 0.05 0.01 -0.04 7.44 7.47 1idfA1 TRP 244 HZ3 0.07 0.13 -0.29 -0.04 7.13 6.99 1idfA1 TRP 244 HH2 0.03 0.05 0.03 -0.04 7.19 7.26 1idfA1 GLY 245 H -0.02 0.47 -0.39 -0.55 8.43 7.93 1idfA1 GLY 245 HA2 -0.10 0.05 0.51 -0.51 4.01 3.96 1idfA1 GLY 245 HA3 -0.27 0.10 0.25 -0.51 4.01 3.58 1idfA1 TYR 246 H 0.10 0.37 -0.12 -0.55 8.29 8.08 1idfA1 TYR 246 HA 0.01 0.08 0.49 -0.75 4.56 4.38 1idfA1 TYR 246 HB2 -0.00 0.11 0.17 -0.04 3.06 3.30 1idfA1 TYR 246 HB3 0.02 0.01 -0.01 -0.04 2.98 2.96 1idfA1 TYR 246 HD2 0.00 0.00 -0.13 -0.04 7.15 6.98 1idfA1 TYR 246 HE2 0.06 -0.04 -0.10 -0.04 6.85 6.73 1idfA1 GLN 247 HE21 0.16 -0.02 -0.01 -0.04 6.97 7.06 1idfA1 GLN 247 HE22 0.11 0.02 0.00 -0.04 7.69 7.78 1idfA1 GLN 247 H 0.18 0.52 -0.02 -0.55 8.47 8.61 1idfA1 GLN 247 HA 0.11 0.02 0.32 -0.75 4.36 4.06 1idfA1 GLN 247 HB2 0.18 0.07 0.13 -0.04 2.15 2.48 1idfA1 GLN 247 HB3 0.22 0.06 0.12 -0.04 2.02 2.39 1idfA1 GLN 247 HG2 0.12 0.00 -0.13 -0.04 2.40 2.35 1idfA1 GLN 247 HG3 0.10 -0.02 0.04 -0.04 2.39 2.47 1idfA1 LEU 248 H 0.10 0.30 -0.45 -0.55 8.37 7.77 1idfA1 LEU 248 HA 0.07 -0.03 0.28 -0.75 4.35 3.92 1idfA1 LEU 248 HB2 0.03 0.03 0.10 -0.04 1.64 1.77 1idfA1 LEU 248 HB3 0.04 0.14 0.04 -0.04 1.64 1.81 1idfA1 LEU 248 HG 0.20 -0.04 -0.09 -0.04 1.64 1.66 1idfA1 LEU 248 HD13 0.03 -0.02 0.00 -0.04 0.93 0.90 1idfA1 LEU 248 HD23 0.09 0.01 -0.12 -0.04 0.89 0.83 1idfA1 ALA 249 H 0.07 0.45 -0.18 -0.55 8.40 8.20 1idfA1 ALA 249 HA 0.24 0.03 0.47 -0.75 4.34 4.32 1idfA1 ALA 249 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 1idfA1 ARG 250 H 0.11 0.47 -0.30 -0.55 8.46 8.19 1idfA1 ARG 250 HA 0.08 0.07 0.62 -0.75 4.34 4.36 1idfA1 ARG 250 HB2 0.08 0.08 0.26 -0.04 1.90 2.28 1idfA1 ARG 250 HB3 0.06 -0.02 0.09 -0.04 1.80 1.89 1idfA1 ARG 250 HG2 0.08 0.04 -0.05 -0.04 1.67 1.69 1idfA1 ARG 250 HG3 0.12 0.14 -0.14 -0.04 1.67 1.75 1idfA1 ARG 250 HD2 0.05 -0.00 -0.01 -0.04 3.22 3.21 1idfA1 ARG 250 HD3 0.04 -0.02 -0.07 -0.04 3.22 3.13 1idfA1 GLU 251 H 0.06 0.58 0.18 -0.55 8.60 8.88 1idfA1 GLU 251 HA 0.02 0.04 0.23 -0.75 4.29 3.81 1idfA1 GLU 251 HB2 0.03 -0.01 0.10 -0.04 2.09 2.18 1idfA1 GLU 251 HB3 0.01 -0.03 0.01 -0.04 1.99 1.94 1idfA1 GLU 251 HG2 0.03 -0.02 0.04 -0.04 2.34 2.35 1idfA1 GLU 251 HG3 0.05 0.11 0.15 -0.04 2.34 2.61 1idfA1 GLU 252 H 0.03 0.53 0.08 -0.55 8.60 8.70 1idfA1 GLU 252 HA -0.15 0.17 0.89 -0.75 4.29 4.44 1idfA1 GLU 252 HB2 -0.09 0.08 0.08 -0.04 2.09 2.11 1idfA1 GLU 252 HB3 -0.48 0.00 0.11 -0.04 1.99 1.58 1idfA1 GLU 252 HG2 -0.11 0.02 -0.01 -0.04 2.34 2.21 1idfA1 GLU 252 HG3 -0.04 -0.08 -0.03 -0.04 2.34 2.15 1idfA1 PHE 253 H 0.07 0.16 -0.16 -0.55 8.34 7.86 1idfA1 PHE 253 HA 0.00 0.18 0.89 -0.75 4.62 4.94 1idfA1 PHE 253 HB2 -0.00 0.01 0.08 -0.04 3.15 3.20 1idfA1 PHE 253 HB3 -0.00 -0.02 0.14 -0.04 3.06 3.13 1idfA1 PHE 253 HD2 -0.01 0.03 -0.10 -0.04 7.28 7.16 1idfA1 PHE 253 HE2 -0.02 -0.04 -0.05 -0.04 7.38 7.23 1idfA1 PHE 253 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.24 1idfA1 GLY 254 H 0.06 0.24 0.06 -0.55 8.43 8.24 1idfA1 GLY 254 HA2 0.04 0.03 0.36 -0.51 4.01 3.93 1idfA1 GLY 254 HA3 0.05 -0.04 0.31 -0.51 4.01 3.82 1idfA1 GLY 255 H 0.10 0.47 0.35 -0.55 8.43 8.80 1idfA1 GLY 255 HA2 0.08 0.21 0.43 -0.51 4.01 4.22 1idfA1 GLY 255 HA3 0.09 -0.10 0.14 -0.51 4.01 3.64 1idfA1 GLU 256 H 0.07 0.52 0.43 -0.55 8.60 9.07 1idfA1 GLU 256 HA 0.05 0.16 1.11 -0.75 4.29 4.85 1idfA1 GLU 256 HB2 0.04 0.00 0.09 -0.04 2.09 2.18 1idfA1 GLU 256 HB3 0.04 0.01 -0.00 -0.04 1.99 1.99 1idfA1 GLU 256 HG2 0.03 -0.02 -0.08 -0.04 2.34 2.24 1idfA1 GLU 256 HG3 0.04 0.22 -0.19 -0.04 2.34 2.37 1idfA1 LEU 257 H 0.03 0.11 0.14 -0.55 8.37 8.10 1idfA1 LEU 257 HA 0.06 0.12 0.49 -0.75 4.35 4.26 1idfA1 LEU 257 HB2 0.02 -0.06 0.15 -0.04 1.64 1.71 1idfA1 LEU 257 HB3 0.01 0.07 -0.11 -0.04 1.64 1.57 1idfA1 LEU 257 HG -0.01 0.00 -0.21 -0.04 1.64 1.38 1idfA1 LEU 257 HD13 -0.00 0.01 -0.08 -0.04 0.93 0.81 1idfA1 LEU 257 HD23 -0.01 0.00 -0.07 -0.04 0.89 0.78 1idfA1 ILE 258 H 0.08 0.42 0.18 -0.55 8.25 8.39 1idfA1 ILE 258 HA 0.05 0.14 0.70 -0.75 4.18 4.31 1idfA1 ILE 258 HB 0.13 -0.02 -0.02 -0.04 1.89 1.94 1idfA1 ILE 258 HG12 0.09 0.02 -0.19 -0.04 1.49 1.37 1idfA1 ILE 258 HG13 0.13 0.02 -0.34 -0.04 1.21 0.98 1idfA1 ILE 258 HG23 0.08 -0.01 -0.11 -0.04 0.93 0.86 1idfA1 ILE 258 HD13 0.18 -0.01 -0.15 -0.04 0.88 0.87 1idfA1 ASP 259 H 0.01 0.13 0.09 -0.55 8.40 8.08 1idfA1 ASP 259 HA -0.02 0.02 0.33 -0.75 4.63 4.21 1idfA1 ASP 259 HB2 -0.08 0.12 0.07 -0.04 2.71 2.78 1idfA1 ASP 259 HB3 -0.06 -0.02 0.21 -0.04 2.70 2.78 1idfA1 GLY 260 H -0.07 0.12 0.16 -0.55 8.43 8.09 1idfA1 GLY 260 HA2 -0.03 0.17 0.72 -0.51 4.01 4.36 1idfA1 GLY 260 HA3 -0.04 -0.06 0.26 -0.51 4.01 3.66 1idfA1 GLY 261 H -0.06 0.68 0.14 -0.55 8.43 8.63 1idfA1 GLY 261 HA2 -0.06 0.08 0.09 -0.51 4.01 3.60 1idfA1 GLY 261 HA3 -0.09 0.22 0.90 -0.51 4.01 4.54 1idfA1 PRO 262 HA -0.10 0.09 0.37 -0.51 4.44 4.29 1idfA1 PRO 262 HB2 -0.04 0.01 0.02 -0.04 2.28 2.23 1idfA1 PRO 262 HB3 -0.09 0.02 0.13 -0.04 2.02 2.03 1idfA1 PRO 262 HG2 0.11 0.01 0.16 -0.04 2.03 2.27 1idfA1 PRO 262 HG3 0.03 -0.01 0.09 -0.04 2.03 2.10 1idfA1 PRO 262 HD2 -0.25 0.16 0.19 -0.04 3.68 3.73 1idfA1 PRO 262 HD3 -0.11 0.08 -0.05 -0.04 3.65 3.53 1idfA1 TRP 263 H -0.01 0.16 -0.31 -0.55 7.97 7.26 1idfA1 TRP 263 HA 0.21 0.10 0.24 -0.75 4.62 4.42 1idfA1 TRP 263 HB2 0.05 -0.01 0.04 -0.04 3.23 3.27 1idfA1 TRP 263 HB3 0.08 0.13 0.03 -0.04 3.23 3.43 1idfA1 TRP 263 HD1 0.16 -0.05 0.02 -0.04 7.22 7.30 1idfA1 TRP 263 HE1 0.11 0.04 0.15 -0.04 10.20 10.46 1idfA1 TRP 263 HE3 0.03 0.04 -0.03 -0.04 7.59 7.60 1idfA1 TRP 263 HZ2 0.08 -0.01 0.05 -0.04 7.44 7.52 1idfA1 TRP 263 HZ3 0.01 0.03 -0.01 -0.04 7.13 7.12 1idfA1 TRP 263 HH2 0.03 0.00 0.01 -0.04 7.19 7.19 1idfA1 LEU 264 H 0.32 0.38 0.30 -0.55 8.37 8.83 1idfA1 LEU 264 HA 0.14 0.18 0.86 -0.75 4.35 4.77 1idfA1 LEU 264 HB2 0.28 -0.04 0.06 -0.04 1.64 1.90 1idfA1 LEU 264 HB3 0.13 0.04 -0.06 -0.04 1.64 1.72 1idfA1 LEU 264 HG 0.11 -0.02 -0.42 -0.04 1.64 1.27 1idfA1 LEU 264 HD13 0.07 0.02 -0.25 -0.04 0.93 0.73 1idfA1 LEU 264 HD23 0.23 -0.02 -0.17 -0.04 0.89 0.89 1idfA1 LYS 265 H 0.08 0.40 0.36 -0.55 8.42 8.71 1idfA1 LYS 265 HA 0.06 0.14 0.71 -0.75 4.32 4.48 1idfA1 LYS 265 HB2 0.07 -0.01 -0.14 -0.04 1.87 1.75 1idfA1 LYS 265 HB3 0.05 -0.03 0.06 -0.04 1.79 1.83 1idfA1 LYS 265 HG2 0.04 -0.03 -0.09 -0.04 1.46 1.35 1idfA1 LYS 265 HG3 0.04 0.02 -0.11 -0.04 1.46 1.37 1idfA1 LYS 265 HD2 0.05 0.06 -0.13 -0.04 1.69 1.63 1idfA1 LYS 265 HD3 0.07 -0.04 -0.09 -0.04 1.68 1.57 1idfA1 LYS 265 HE2 0.04 -0.04 -0.04 -0.04 2.99 2.91 1idfA1 LYS 265 HE3 0.04 0.01 -0.04 -0.04 2.99 2.95 1idfA1 VAL 266 H 0.03 0.46 0.15 -0.55 8.24 8.33 1idfA1 VAL 266 HA 0.06 0.17 0.77 -0.75 4.13 4.37 1idfA1 VAL 266 HB -0.01 0.08 0.04 -0.04 2.12 2.19 1idfA1 VAL 266 HG13 0.02 0.03 -0.14 -0.04 0.97 0.83 1idfA1 VAL 266 HG23 0.04 -0.01 -0.22 -0.04 0.95 0.73 1idfA1 LYS 267 H 0.06 0.25 0.10 -0.55 8.42 8.27 1idfA1 LYS 267 HA 0.03 0.09 0.35 -0.75 4.32 4.03 1idfA1 LYS 267 HB2 0.03 0.02 -0.07 -0.04 1.87 1.81 1idfA1 LYS 267 HB3 0.04 0.01 0.08 -0.04 1.79 1.88 1idfA1 LYS 267 HG2 0.06 0.11 0.07 -0.04 1.46 1.66 1idfA1 LYS 267 HG3 0.06 -0.06 -0.00 -0.04 1.46 1.42 1idfA1 LYS 267 HD2 0.03 -0.00 -0.08 -0.04 1.69 1.59 1idfA1 LYS 267 HD3 0.03 0.00 -0.02 -0.04 1.68 1.65 1idfA1 LYS 267 HE2 0.02 0.03 -0.02 -0.04 2.99 2.97 1idfA1 LYS 267 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.93 1idfA1 ASN 268 H 0.02 0.60 0.18 -0.55 8.53 8.78 1idfA1 ASN 268 HA 0.03 0.18 0.84 -0.75 4.76 5.06 1idfA1 ASN 268 HB2 0.01 0.14 0.06 -0.04 2.88 3.05 1idfA1 ASN 268 HB3 0.01 -0.28 0.15 -0.04 2.79 2.63 1idfA1 ASN 268 HD21 -0.00 0.21 0.03 -0.04 7.03 7.22 1idfA1 ASN 268 HD22 -0.00 0.01 -0.04 -0.04 7.74 7.66 1idfA1 PRO 269 HA 0.02 0.08 0.51 -0.51 4.44 4.55 1idfA1 PRO 269 HB2 0.03 0.01 0.11 -0.04 2.28 2.38 1idfA1 PRO 269 HB3 0.02 0.02 0.09 -0.04 2.02 2.12 1idfA1 PRO 269 HG2 0.06 0.03 0.10 -0.04 2.03 2.18 1idfA1 PRO 269 HG3 0.05 0.07 0.04 -0.04 2.03 2.14 1idfA1 PRO 269 HD2 0.05 0.02 0.24 -0.04 3.68 3.94 1idfA1 PRO 269 HD3 0.07 0.47 0.36 -0.04 3.65 4.50 1idfA1 ASN 270 H 0.02 0.16 -0.07 -0.55 8.53 8.09 1idfA1 ASN 270 HA 0.01 0.07 0.29 -0.75 4.76 4.38 1idfA1 ASN 270 HB2 0.01 0.05 -0.03 -0.04 2.88 2.86 1idfA1 ASN 270 HB3 0.00 0.03 0.08 -0.04 2.79 2.86 1idfA1 ASN 270 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.95 1idfA1 ASN 270 HD22 -0.00 0.12 -0.02 -0.04 7.74 7.80 1idfA1 THR 271 H 0.01 0.03 -0.59 -0.55 8.28 7.18 1idfA1 THR 271 HA 0.01 0.20 0.86 -0.75 4.39 4.71 1idfA1 THR 271 HB 0.01 -0.10 -0.06 -0.04 4.32 4.12 1idfA1 THR 271 HG23 0.00 0.01 0.03 -0.04 1.22 1.22 1idfA1 GLY 272 H 0.01 0.57 0.11 -0.55 8.43 8.58 1idfA1 GLY 272 HA2 0.02 0.04 0.40 -0.51 4.01 3.96 1idfA1 GLY 272 HA3 0.01 0.02 0.44 -0.51 4.01 3.97 1idfA1 LYS 273 H 0.01 -0.01 -0.51 -0.55 8.42 7.36 1idfA1 LYS 273 HA 0.01 0.10 0.60 -0.75 4.32 4.28 1idfA1 LYS 273 HB2 0.01 -0.03 -0.14 -0.04 1.87 1.67 1idfA1 LYS 273 HB3 0.01 -0.02 -0.03 -0.04 1.79 1.71 1idfA1 LYS 273 HG2 0.01 0.06 -0.04 -0.04 1.46 1.44 1idfA1 LYS 273 HG3 0.00 0.04 -0.06 -0.04 1.46 1.40 1idfA1 LYS 273 HD2 0.01 -0.02 0.02 -0.04 1.69 1.65 1idfA1 LYS 273 HD3 0.01 0.03 -0.01 -0.04 1.68 1.66 1idfA1 LYS 273 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1idfA1 LYS 273 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 1idfA1 GLU 274 H 0.01 0.16 0.08 -0.55 8.60 8.31 1idfA1 GLU 274 HA 0.02 0.26 0.68 -0.75 4.29 4.49 1idfA1 GLU 274 HB2 0.02 -0.02 0.19 -0.04 2.09 2.24 1idfA1 GLU 274 HB3 0.03 -0.01 -0.03 -0.04 1.99 1.93 1idfA1 GLU 274 HG2 0.02 0.00 -0.18 -0.04 2.34 2.14 1idfA1 GLU 274 HG3 0.02 -0.02 0.00 -0.04 2.34 2.30 1idfA1 ILE 275 H 0.01 0.42 0.18 -0.55 8.25 8.31 1idfA1 ILE 275 HA -0.01 0.24 0.38 -0.75 4.18 4.02 1idfA1 ILE 275 HB -0.02 0.02 0.08 -0.04 1.89 1.93 1idfA1 ILE 275 HG12 -0.03 -0.04 -0.17 -0.04 1.49 1.20 1idfA1 ILE 275 HG13 -0.03 -0.02 -0.20 -0.04 1.21 0.92 1idfA1 ILE 275 HG23 -0.06 -0.03 -0.36 -0.04 0.93 0.44 1idfA1 ILE 275 HD13 -0.01 0.04 -0.19 -0.04 0.88 0.68 1idfA1 VAL 276 H -0.03 0.45 0.38 -0.55 8.24 8.49 1idfA1 VAL 276 HA 0.02 0.17 0.64 -0.75 4.13 4.21 1idfA1 VAL 276 HB -0.07 0.00 0.24 -0.04 2.12 2.25 1idfA1 VAL 276 HG13 -0.08 -0.03 -0.13 -0.04 0.97 0.70 1idfA1 VAL 276 HG23 0.05 0.03 0.04 -0.04 0.95 1.03 1idfA1 ILE 277 H 0.03 0.43 0.15 -0.55 8.25 8.31 1idfA1 ILE 277 HA -0.13 0.25 0.91 -0.75 4.18 4.46 1idfA1 ILE 277 HB 0.06 -0.15 0.16 -0.04 1.89 1.92 1idfA1 ILE 277 HG12 -0.02 0.08 -0.32 -0.04 1.49 1.20 1idfA1 ILE 277 HG13 -0.03 -0.03 -0.13 -0.04 1.21 0.99 1idfA1 ILE 277 HG23 -0.24 -0.00 -0.09 -0.04 0.93 0.56 1idfA1 ILE 277 HD13 -0.13 0.02 -0.16 -0.04 0.88 0.57 1idfA1 LYS 278 H -0.26 0.43 0.21 -0.55 8.42 8.25 1idfA1 LYS 278 HA -0.31 0.15 0.99 -0.75 4.32 4.40 1idfA1 LYS 278 HB2 -1.26 -0.01 0.10 -0.04 1.87 0.66 1idfA1 LYS 278 HB3 -1.85 0.04 -0.04 -0.04 1.79 -0.11 1idfA1 LYS 278 HG2 -0.43 0.02 -0.15 -0.04 1.46 0.86 1idfA1 LYS 278 HG3 -0.36 -0.08 -0.13 -0.04 1.46 0.85 1idfA1 LYS 278 HD2 -0.94 -0.03 -0.08 -0.04 1.69 0.61 1idfA1 LYS 278 HD3 -1.19 0.01 -0.07 -0.04 1.68 0.39 1idfA1 LYS 278 HE2 -0.35 0.03 -0.05 -0.04 2.99 2.58 1idfA1 LYS 278 HE3 -0.35 -0.05 -0.09 -0.04 2.99 2.45 1idfA1 ASP 279 H 0.08 0.22 0.18 -0.55 8.40 8.34 1idfA1 ASP 279 HA 0.04 0.15 0.51 -0.75 4.63 4.58 1idfA1 ASP 279 HB2 0.28 0.05 0.16 -0.04 2.71 3.16 1idfA1 ASP 279 HB3 0.18 0.07 -0.03 -0.04 2.70 2.88 1idfA1 VAL 280 H 0.08 0.44 0.18 -0.55 8.24 8.38 1idfA1 VAL 280 HA 0.19 0.16 0.70 -0.75 4.13 4.41 1idfA1 VAL 280 HB 0.02 -0.07 -0.04 -0.04 2.12 2.00 1idfA1 VAL 280 HG13 0.22 0.02 -0.02 -0.04 0.97 1.14 1idfA1 VAL 280 HG23 0.28 0.03 -0.22 -0.04 0.95 1.00 1idfA1 ILE 281 H 0.05 0.18 0.16 -0.55 8.25 8.09 1idfA1 ILE 281 HA -0.46 0.30 0.88 -0.75 4.18 4.15 1idfA1 ILE 281 HB -0.03 -0.09 0.15 -0.04 1.89 1.88 1idfA1 ILE 281 HG12 0.05 0.06 0.05 -0.04 1.49 1.61 1idfA1 ILE 281 HG13 0.05 0.04 0.14 -0.04 1.21 1.41 1idfA1 ILE 281 HG23 -0.17 -0.01 0.19 -0.04 0.93 0.90 1idfA1 ILE 281 HD13 0.05 0.03 0.03 -0.04 0.88 0.94 1idfA1 ALA 282 H -0.16 0.40 0.09 -0.55 8.40 8.19 1idfA1 ALA 282 HA 0.07 0.14 0.23 -0.75 4.34 4.02 1idfA1 ALA 282 HB3 -0.01 -0.00 -0.10 -0.04 1.41 1.25 1idfA1 ASP 283 H 0.01 0.05 -0.11 -0.55 8.40 7.81 1idfA1 ASP 283 HA 0.04 0.16 0.62 -0.75 4.63 4.71 1idfA1 ASP 283 HB2 0.02 0.12 0.05 -0.04 2.71 2.86 1idfA1 ASP 283 HB3 0.03 0.00 0.08 -0.04 2.70 2.77 1idfA1 ALA 284 H 0.04 0.06 -0.15 -0.55 8.40 7.81 1idfA1 ALA 284 HA 0.03 0.11 0.34 -0.75 4.34 4.07 1idfA1 ALA 284 HB3 0.07 0.04 0.11 -0.04 1.41 1.58 1idfA1 PHE 285 H 0.17 0.44 -0.16 -0.55 8.34 8.24 1idfA1 PHE 285 HA -0.14 0.04 0.36 -0.75 4.62 4.12 1idfA1 PHE 285 HB2 -0.08 -0.01 -0.15 -0.04 3.15 2.88 1idfA1 PHE 285 HB3 -0.07 0.08 0.01 -0.04 3.06 3.04 1idfA1 PHE 285 HD2 -0.23 -0.02 -0.16 -0.04 7.28 6.83 1idfA1 PHE 285 HE2 -0.44 0.04 -0.16 -0.04 7.38 6.77 1idfA1 PHE 285 HZ -0.12 0.10 -0.16 -0.04 7.32 7.09 1idfA1 LEU 286 H 0.06 0.40 -0.30 -0.55 8.37 7.98 1idfA1 LEU 286 HA -0.18 0.04 0.34 -0.75 4.35 3.79 1idfA1 LEU 286 HB2 0.02 0.10 0.20 -0.04 1.64 1.91 1idfA1 LEU 286 HB3 -0.03 0.03 -0.01 -0.04 1.64 1.58 1idfA1 LEU 286 HG -0.00 0.02 -0.01 -0.04 1.64 1.61 1idfA1 LEU 286 HD13 0.09 -0.00 -0.07 -0.04 0.93 0.91 1idfA1 LEU 286 HD23 0.07 0.01 -0.02 -0.04 0.89 0.90 1idfA1 GLN 287 HE21 0.00 -0.05 -0.04 -0.04 6.97 6.83 1idfA1 GLN 287 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.64 1idfA1 GLN 287 H -0.07 0.28 -0.52 -0.55 8.47 7.62 1idfA1 GLN 287 HA -0.07 0.04 0.54 -0.75 4.36 4.12 1idfA1 GLN 287 HB2 -0.03 -0.03 0.02 -0.04 2.15 2.07 1idfA1 GLN 287 HB3 -0.03 0.25 0.26 -0.04 2.02 2.46 1idfA1 GLN 287 HG2 -0.00 0.01 -0.03 -0.04 2.40 2.33 1idfA1 GLN 287 HG3 -0.01 -0.00 0.01 -0.04 2.39 2.34 1idfA1 GLN 288 HE21 0.09 0.03 -0.04 -0.04 6.97 7.00 1idfA1 GLN 288 HE22 0.06 -0.03 -0.04 -0.04 7.69 7.64 1idfA1 GLN 288 H -0.13 0.49 0.10 -0.55 8.47 8.38 1idfA1 GLN 288 HA -0.02 -0.03 0.35 -0.75 4.36 3.90 1idfA1 GLN 288 HB2 -0.34 0.03 0.16 -0.04 2.15 1.96 1idfA1 GLN 288 HB3 -0.19 0.04 -0.05 -0.04 2.02 1.77 1idfA1 GLN 288 HG2 0.04 0.12 -0.08 -0.04 2.40 2.44 1idfA1 GLN 288 HG3 0.16 -0.07 -0.09 -0.04 2.39 2.35 1idfA1 ILE 289 H -0.55 0.55 -0.30 -0.55 8.25 7.40 1idfA1 ILE 289 HA -0.27 0.06 0.26 -0.75 4.18 3.47 1idfA1 ILE 289 HB -0.22 0.02 -0.05 -0.04 1.89 1.60 1idfA1 ILE 289 HG12 -0.43 0.06 -0.01 -0.04 1.49 1.07 1idfA1 ILE 289 HG13 -0.20 0.07 -0.17 -0.04 1.21 0.86 1idfA1 ILE 289 HG23 -0.89 0.00 -0.08 -0.04 0.93 -0.08 1idfA1 ILE 289 HD13 -0.18 -0.04 -0.11 -0.04 0.88 0.51 1idfA1 LEU 290 H -0.12 0.39 -0.34 -0.55 8.37 7.76 1idfA1 LEU 290 HA -0.06 0.15 0.79 -0.75 4.35 4.48 1idfA1 LEU 290 HB2 -0.06 0.07 0.15 -0.04 1.64 1.76 1idfA1 LEU 290 HB3 -0.03 -0.03 -0.12 -0.04 1.64 1.41 1idfA1 LEU 290 HG -0.04 -0.05 -0.00 -0.04 1.64 1.51 1idfA1 LEU 290 HD13 -0.04 -0.00 0.01 -0.04 0.93 0.85 1idfA1 LEU 290 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.76 1idfA1 LEU 291 H -0.04 0.30 -0.04 -0.55 8.37 8.04 1idfA1 LEU 291 HA 0.00 0.17 0.85 -0.75 4.35 4.62 1idfA1 LEU 291 HB2 0.01 -0.02 0.04 -0.04 1.64 1.64 1idfA1 LEU 291 HB3 0.02 -0.04 -0.03 -0.04 1.64 1.54 1idfA1 LEU 291 HG -0.02 0.10 0.01 -0.04 1.64 1.68 1idfA1 LEU 291 HD13 0.01 -0.04 -0.11 -0.04 0.93 0.75 1idfA1 LEU 291 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.79 1idfA1 ARG 292 H 0.06 0.56 0.01 -0.55 8.46 8.54 1idfA1 ARG 292 HA 0.04 0.14 0.73 -0.75 4.34 4.49 1idfA1 ARG 292 HB2 0.16 -0.03 0.11 -0.04 1.90 2.09 1idfA1 ARG 292 HB3 0.08 -0.06 0.16 -0.04 1.80 1.94 1idfA1 ARG 292 HG2 0.04 0.03 0.00 -0.04 1.67 1.70 1idfA1 ARG 292 HG3 0.05 0.02 -0.27 -0.04 1.67 1.43 1idfA1 ARG 292 HD2 0.11 -0.05 -0.03 -0.04 3.22 3.21 1idfA1 ARG 292 HD3 0.09 -0.01 -0.00 -0.04 3.22 3.26 1idfA1 PRO 293 HA 0.19 0.02 0.31 -0.51 4.44 4.44 1idfA1 PRO 293 HB2 0.04 0.11 -0.14 -0.04 2.28 2.25 1idfA1 PRO 293 HB3 0.01 0.22 0.01 -0.04 2.02 2.22 1idfA1 PRO 293 HG2 0.02 -0.01 -0.06 -0.04 2.03 1.94 1idfA1 PRO 293 HG3 0.01 0.09 -0.09 -0.04 2.03 2.00 1idfA1 PRO 293 HD2 0.02 0.11 -0.16 -0.04 3.68 3.61 1idfA1 PRO 293 HD3 0.02 0.12 -0.50 -0.04 3.65 3.25 1idfA1 ALA 294 H 0.03 0.05 -0.21 -0.55 8.40 7.72 1idfA1 ALA 294 HA 0.02 0.29 0.60 -0.75 4.34 4.50 1idfA1 ALA 294 HB3 -0.01 -0.02 0.05 -0.04 1.41 1.40 1idfA1 GLU 295 H -0.05 0.28 -0.28 -0.55 8.60 8.01 1idfA1 GLU 295 HA -0.17 0.06 0.49 -0.75 4.29 3.91 1idfA1 GLU 295 HB2 -0.30 0.22 0.09 -0.04 2.09 2.06 1idfA1 GLU 295 HB3 -0.48 -0.08 0.05 -0.04 1.99 1.44 1idfA1 GLU 295 HG2 -0.08 -0.00 -0.00 -0.04 2.34 2.22 1idfA1 GLU 295 HG3 -0.05 -0.03 -0.05 -0.04 2.34 2.16 1idfA1 TYR 296 H 0.02 0.42 -0.36 -0.55 8.29 7.82 1idfA1 TYR 296 HA 0.02 0.05 0.70 -0.75 4.56 4.58 1idfA1 TYR 296 HB2 0.08 0.16 -0.04 -0.04 3.06 3.21 1idfA1 TYR 296 HB3 0.16 -0.08 -0.12 -0.04 2.98 2.90 1idfA1 TYR 296 HD2 0.08 0.05 -0.16 -0.04 7.15 7.08 1idfA1 TYR 296 HE2 0.06 -0.01 -0.15 -0.04 6.85 6.72 1idfA1 ASP 297 H 0.13 0.03 -0.10 -0.55 8.40 7.91 1idfA1 ASP 297 HA 0.09 0.40 0.95 -0.75 4.63 5.32 1idfA1 ASP 297 HB2 0.03 0.04 -0.20 -0.04 2.71 2.53 1idfA1 ASP 297 HB3 0.04 -0.09 0.29 -0.04 2.70 2.89 1idfA1 VAL 298 H 0.06 0.38 0.26 -0.55 8.24 8.39 1idfA1 VAL 298 HA 0.11 0.18 0.85 -0.75 4.13 4.52 1idfA1 VAL 298 HB 0.02 -0.01 0.26 -0.04 2.12 2.34 1idfA1 VAL 298 HG13 0.07 0.03 -0.08 -0.04 0.97 0.95 1idfA1 VAL 298 HG23 0.16 0.00 0.01 -0.04 0.95 1.08 1idfA1 ILE 299 H 0.12 0.62 0.46 -0.55 8.25 8.90 1idfA1 ILE 299 HA -0.01 0.21 0.96 -0.75 4.18 4.60 1idfA1 ILE 299 HB 0.06 -0.06 0.07 -0.04 1.89 1.91 1idfA1 ILE 299 HG12 0.12 0.14 -0.12 -0.04 1.49 1.59 1idfA1 ILE 299 HG13 0.20 -0.03 -0.15 -0.04 1.21 1.19 1idfA1 ILE 299 HG23 -0.15 -0.03 -0.13 -0.04 0.93 0.58 1idfA1 ILE 299 HD13 0.19 0.02 -0.39 -0.04 0.88 0.66 1idfA1 ALA 300 H -0.01 0.75 0.46 -0.55 8.40 9.05 1idfA1 ALA 300 HA 0.14 0.31 1.02 -0.75 4.34 5.06 1idfA1 ALA 300 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 1idfA1 CYS 301 H 0.13 0.70 0.39 -0.55 8.50 9.18 1idfA1 CYS 301 HA -0.10 0.14 0.64 -0.75 4.58 4.50 1idfA1 CYS 301 HB2 -0.14 -0.21 0.15 -0.04 2.97 2.72 1idfA1 CYS 301 HB3 -0.07 0.05 0.05 -0.04 2.97 2.95 1idfA1 MET 302 H -0.45 0.10 0.22 -0.55 8.47 7.79 1idfA1 MET 302 HA -0.27 0.20 0.72 -0.75 4.52 4.42 1idfA1 MET 302 HB2 -0.31 -0.09 0.18 -0.04 2.15 1.89 1idfA1 MET 302 HB3 -0.22 -0.11 0.18 -0.04 2.03 1.85 1idfA1 MET 302 HG2 -0.43 0.07 0.07 -0.04 2.63 2.29 1idfA1 MET 302 HG3 -1.40 0.09 0.05 -0.04 2.56 1.26 1idfA1 MET 302 HE3 -0.03 -0.02 -0.00 -0.04 2.10 2.01 1idfA1 ASN 303 H -0.15 0.11 0.13 -0.55 8.53 8.07 1idfA1 ASN 303 HA -0.27 0.22 0.33 -0.75 4.76 4.29 1idfA1 ASN 303 HB2 -0.13 -0.04 0.07 -0.04 2.88 2.73 1idfA1 ASN 303 HB3 -0.22 -0.22 0.13 -0.04 2.79 2.44 1idfA1 ASN 303 HD21 -0.03 0.15 -0.12 -0.04 7.03 6.99 1idfA1 ASN 303 HD22 -0.03 0.24 -0.18 -0.04 7.74 7.74 1idfA1 LEU 304 H -0.18 -0.03 -0.01 -0.55 8.37 7.60 1idfA1 LEU 304 HA -0.31 0.20 0.42 -0.75 4.35 3.91 1idfA1 LEU 304 HB2 0.05 -0.03 0.09 -0.04 1.64 1.71 1idfA1 LEU 304 HB3 -0.14 -0.10 0.11 -0.04 1.64 1.47 1idfA1 LEU 304 HG -0.73 0.01 -0.16 -0.04 1.64 0.72 1idfA1 LEU 304 HD13 -0.02 0.03 -0.00 -0.04 0.93 0.90 1idfA1 LEU 304 HD23 -0.06 0.00 -0.03 -0.04 0.89 0.76 1idfA1 ASN 305 H -0.21 -0.03 -0.15 -0.55 8.53 7.60 1idfA1 ASN 305 HA -0.15 0.06 0.39 -0.75 4.76 4.30 1idfA1 ASN 305 HB2 -0.17 -0.08 0.12 -0.04 2.88 2.71 1idfA1 ASN 305 HB3 -0.09 0.12 -0.10 -0.04 2.79 2.68 1idfA1 ASN 305 HD21 -0.06 -0.15 0.00 -0.04 7.03 6.78 1idfA1 ASN 305 HD22 -0.12 0.08 0.03 -0.04 7.74 7.69 1idfA1 GLY 306 H -0.17 0.61 -0.24 -0.55 8.43 8.08 1idfA1 GLY 306 HA2 -0.04 0.02 0.25 -0.51 4.01 3.73 1idfA1 GLY 306 HA3 -0.10 0.10 0.18 -0.51 4.01 3.68 1idfA1 ASP 307 H -0.21 0.33 -0.29 -0.55 8.40 7.68 1idfA1 ASP 307 HA -0.03 0.10 0.51 -0.75 4.63 4.45 1idfA1 ASP 307 HB2 -0.25 0.08 0.13 -0.04 2.71 2.62 1idfA1 ASP 307 HB3 -0.15 0.07 0.19 -0.04 2.70 2.77 1idfA1 TYR 308 H -0.02 0.39 -0.08 -0.55 8.29 8.04 1idfA1 TYR 308 HA 0.02 0.06 0.37 -0.75 4.56 4.26 1idfA1 TYR 308 HB2 0.02 0.02 0.14 -0.04 3.06 3.20 1idfA1 TYR 308 HB3 0.02 0.00 -0.01 -0.04 2.98 2.95 1idfA1 TYR 308 HD2 0.03 -0.02 -0.09 -0.04 7.15 7.03 1idfA1 TYR 308 HE2 0.05 -0.02 -0.04 -0.04 6.85 6.79 1idfA1 ILE 309 H 0.12 0.57 -0.05 -0.55 8.25 8.34 1idfA1 ILE 309 HA 0.11 0.02 0.34 -0.75 4.18 3.90 1idfA1 ILE 309 HB 0.08 0.07 0.05 -0.04 1.89 2.05 1idfA1 ILE 309 HG12 0.27 -0.01 -0.07 -0.04 1.49 1.64 1idfA1 ILE 309 HG13 0.15 -0.01 0.05 -0.04 1.21 1.36 1idfA1 ILE 309 HG23 0.23 0.01 -0.19 -0.04 0.93 0.94 1idfA1 ILE 309 HD13 0.09 -0.04 -0.17 -0.04 0.88 0.71 1idfA1 SER 310 H 0.05 0.45 -0.33 -0.55 8.46 8.08 1idfA1 SER 310 HA 0.04 0.07 0.33 -0.75 4.49 4.17 1idfA1 SER 310 HB2 0.02 0.05 0.12 -0.04 3.95 4.10 1idfA1 SER 310 HB3 0.01 0.01 -0.05 -0.04 3.93 3.87 1idfA1 ASP 311 H 0.07 0.48 -0.15 -0.55 8.40 8.25 1idfA1 ASP 311 HA 0.04 0.04 0.30 -0.75 4.63 4.26 1idfA1 ASP 311 HB2 0.09 0.16 0.21 -0.04 2.71 3.12 1idfA1 ASP 311 HB3 0.05 -0.07 0.04 -0.04 2.70 2.68 1idfA1 ALA 312 H 0.05 0.48 -0.27 -0.55 8.40 8.11 1idfA1 ALA 312 HA 0.00 -0.01 0.29 -0.75 4.34 3.87 1idfA1 ALA 312 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 1idfA1 LEU 313 H 0.03 0.59 -0.18 -0.55 8.37 8.26 1idfA1 LEU 313 HA -0.00 0.04 0.52 -0.75 4.35 4.15 1idfA1 LEU 313 HB2 0.03 0.31 0.19 -0.04 1.64 2.14 1idfA1 LEU 313 HB3 0.04 0.03 -0.02 -0.04 1.64 1.65 1idfA1 LEU 313 HG 0.04 0.04 -0.06 -0.04 1.64 1.61 1idfA1 LEU 313 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.81 1idfA1 LEU 313 HD23 0.06 -0.02 -0.11 -0.04 0.89 0.78 1idfA1 ALA 314 H 0.04 0.58 -0.18 -0.55 8.40 8.29 1idfA1 ALA 314 HA 0.06 0.06 0.22 -0.75 4.34 3.92 1idfA1 ALA 314 HB3 0.05 0.06 -0.05 -0.04 1.41 1.43 1idfA1 ALA 315 H 0.03 0.39 -0.34 -0.55 8.40 7.93 1idfA1 ALA 315 HA 0.02 -0.08 0.48 -0.75 4.34 4.02 1idfA1 ALA 315 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1idfA1 GLN 316 HE21 -0.05 0.31 0.07 -0.04 6.97 7.26 1idfA1 GLN 316 HE22 -0.02 -0.06 -0.03 -0.04 7.69 7.55 1idfA1 GLN 316 H 0.01 0.45 -0.19 -0.55 8.47 8.19 1idfA1 GLN 316 HA -0.02 -0.06 0.31 -0.75 4.36 3.84 1idfA1 GLN 316 HB2 -0.02 0.01 0.14 -0.04 2.15 2.24 1idfA1 GLN 316 HB3 -0.00 0.24 0.24 -0.04 2.02 2.45 1idfA1 GLN 316 HG2 -0.02 0.02 -0.16 -0.04 2.40 2.20 1idfA1 GLN 316 HG3 -0.03 -0.11 -0.00 -0.04 2.39 2.21 1idfA1 VAL 317 H 0.04 0.39 -0.19 -0.55 8.24 7.93 1idfA1 VAL 317 HA 0.03 0.05 0.33 -0.75 4.13 3.79 1idfA1 VAL 317 HB 0.25 -0.02 -0.02 -0.04 2.12 2.29 1idfA1 VAL 317 HG13 0.07 0.01 -0.11 -0.04 0.97 0.90 1idfA1 VAL 317 HG23 0.10 0.05 -0.16 -0.04 0.95 0.91 1idfA1 GLY 318 H 0.04 0.38 -0.43 -0.55 8.43 7.87 1idfA1 GLY 318 HA2 -0.02 0.02 0.34 -0.51 4.01 3.84 1idfA1 GLY 318 HA3 0.01 0.22 0.69 -0.51 4.01 4.42 1idfA1 GLY 319 H 0.07 0.63 0.02 -0.55 8.43 8.61 1idfA1 GLY 319 HA2 0.16 0.21 1.03 -0.51 4.01 4.91 1idfA1 GLY 319 HA3 0.12 0.02 0.19 -0.51 4.01 3.83 1idfA1 ILE 320 H 0.06 0.21 -0.02 -0.55 8.25 7.95 1idfA1 ILE 320 HA 0.06 0.11 0.17 -0.75 4.18 3.76 1idfA1 ILE 320 HB 0.05 0.00 0.07 -0.04 1.89 1.97 1idfA1 ILE 320 HG12 0.03 0.01 -0.02 -0.04 1.49 1.48 1idfA1 ILE 320 HG13 0.03 -0.01 -0.16 -0.04 1.21 1.04 1idfA1 ILE 320 HG23 0.03 0.02 0.04 -0.04 0.93 0.98 1idfA1 ILE 320 HD13 0.07 -0.02 -0.09 -0.04 0.88 0.80 1idfA1 GLY 321 H 0.06 0.09 -0.36 -0.55 8.43 7.68 1idfA1 GLY 321 HA2 0.09 0.07 0.38 -0.51 4.01 4.03 1idfA1 GLY 321 HA3 -0.03 -0.03 0.24 -0.51 4.01 3.68 1idfA1 ILE 322 H 0.08 0.45 -0.27 -0.55 8.25 7.97 1idfA1 ILE 322 HA 0.03 -0.07 0.23 -0.75 4.18 3.62 1idfA1 ILE 322 HB -0.03 0.05 0.07 -0.04 1.89 1.94 1idfA1 ILE 322 HG12 0.19 -0.04 -0.11 -0.04 1.49 1.49 1idfA1 ILE 322 HG13 0.08 0.11 -0.17 -0.04 1.21 1.20 1idfA1 ILE 322 HG23 -0.10 -0.07 -0.10 -0.04 0.93 0.62 1idfA1 ILE 322 HD13 -0.03 0.02 -0.05 -0.04 0.88 0.78 1idfA1 ALA 323 H 0.07 0.11 -0.02 -0.55 8.40 8.02 1idfA1 ALA 323 HA 0.07 0.23 0.67 -0.75 4.34 4.56 1idfA1 ALA 323 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 1idfA1 PRO 324 HA 0.04 0.11 0.59 -0.51 4.44 4.67 1idfA1 PRO 324 HB2 0.07 0.05 -0.07 -0.04 2.28 2.29 1idfA1 PRO 324 HB3 0.06 -0.07 -0.19 -0.04 2.02 1.77 1idfA1 PRO 324 HG2 0.05 0.04 0.11 -0.04 2.03 2.18 1idfA1 PRO 324 HG3 0.09 0.03 0.06 -0.04 2.03 2.17 1idfA1 PRO 324 HD2 0.08 0.14 0.34 -0.04 3.68 4.19 1idfA1 PRO 324 HD3 0.08 0.23 0.20 -0.04 3.65 4.12 1idfA1 GLY 325 H 0.05 0.25 0.30 -0.55 8.43 8.48 1idfA1 GLY 325 HA2 -0.04 0.30 0.83 -0.51 4.01 4.59 1idfA1 GLY 325 HA3 -0.03 -0.05 0.29 -0.51 4.01 3.71 1idfA1 ALA 326 H -0.12 0.42 0.30 -0.55 8.40 8.45 1idfA1 ALA 326 HA -0.38 0.22 0.99 -0.75 4.34 4.42 1idfA1 ALA 326 HB3 -0.22 0.01 -0.06 -0.04 1.41 1.10 1idfA1 ASN 327 H -0.43 0.75 0.37 -0.55 8.53 8.68 1idfA1 ASN 327 HA -0.19 0.29 1.02 -0.75 4.76 5.13 1idfA1 ASN 327 HB2 -0.19 -0.01 0.21 -0.04 2.88 2.84 1idfA1 ASN 327 HB3 -0.13 0.02 0.08 -0.04 2.79 2.71 1idfA1 ASN 327 HD21 -0.08 -0.06 -0.13 -0.04 7.03 6.71 1idfA1 ASN 327 HD22 -0.11 0.08 -0.02 -0.04 7.74 7.65 1idfA1 ILE 328 H -0.22 0.54 0.26 -0.55 8.25 8.28 1idfA1 ILE 328 HA -0.19 0.25 1.09 -0.75 4.18 4.58 1idfA1 ILE 328 HB -0.18 -0.08 0.01 -0.04 1.89 1.59 1idfA1 ILE 328 HG12 -0.25 0.10 -0.03 -0.04 1.49 1.27 1idfA1 ILE 328 HG13 -0.32 -0.12 -0.72 -0.04 1.21 0.01 1idfA1 ILE 328 HG23 -0.03 0.02 -0.10 -0.04 0.93 0.77 1idfA1 ILE 328 HD13 -0.04 0.00 -0.14 -0.04 0.88 0.66 1idfA1 GLY 329 H -0.06 0.69 0.36 -0.55 8.43 8.86 1idfA1 GLY 329 HA2 -0.11 0.02 0.85 -0.51 4.01 4.26 1idfA1 GLY 329 HA3 0.04 0.13 0.42 -0.51 4.01 4.09 1idfA1 ASP 330 H 0.21 0.13 0.23 -0.55 8.40 8.43 1idfA1 ASP 330 HA 0.11 0.14 0.42 -0.75 4.63 4.54 1idfA1 ASP 330 HB2 0.11 -0.02 0.18 -0.04 2.71 2.93 1idfA1 ASP 330 HB3 0.08 0.03 0.10 -0.04 2.70 2.87 1idfA1 GLU 331 H 0.07 -0.01 -0.10 -0.55 8.60 8.01 1idfA1 GLU 331 HA 0.04 0.17 0.63 -0.75 4.29 4.37 1idfA1 GLU 331 HB2 0.04 -0.12 0.03 -0.04 2.09 2.00 1idfA1 GLU 331 HB3 0.04 0.04 -0.02 -0.04 1.99 2.01 1idfA1 GLU 331 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.28 1idfA1 GLU 331 HG3 0.02 0.13 0.07 -0.04 2.34 2.52 1idfA1 CYS 332 H 0.04 0.01 -0.09 -0.55 8.50 7.92 1idfA1 CYS 332 HA 0.07 0.21 0.33 -0.75 4.58 4.43 1idfA1 CYS 332 HB2 0.04 0.07 0.09 -0.04 2.97 3.13 1idfA1 CYS 332 HB3 0.04 0.19 0.05 -0.04 2.97 3.21 1idfA1 ALA 333 H 0.04 0.57 0.27 -0.55 8.40 8.74 1idfA1 ALA 333 HA -0.16 0.07 0.56 -0.75 4.34 4.06 1idfA1 ALA 333 HB3 -0.21 0.01 0.06 -0.04 1.41 1.23 1idfA1 LEU 334 H -0.43 0.52 0.30 -0.55 8.37 8.22 1idfA1 LEU 334 HA -0.06 0.33 0.96 -0.75 4.35 4.84 1idfA1 LEU 334 HB2 -0.07 -0.00 -0.24 -0.04 1.64 1.28 1idfA1 LEU 334 HB3 -0.16 -0.06 0.06 -0.04 1.64 1.44 1idfA1 LEU 334 HG -0.05 0.03 -0.33 -0.04 1.64 1.25 1idfA1 LEU 334 HD13 0.02 0.02 -0.29 -0.04 0.93 0.63 1idfA1 LEU 334 HD23 -0.03 -0.03 -0.19 -0.04 0.89 0.60 1idfA1 PHE 335 H 0.15 0.56 0.44 -0.55 8.34 8.94 1idfA1 PHE 335 HA -0.04 0.24 1.02 -0.75 4.62 5.09 1idfA1 PHE 335 HB2 0.01 -0.05 0.17 -0.04 3.15 3.24 1idfA1 PHE 335 HB3 -0.01 0.06 0.09 -0.04 3.06 3.16 1idfA1 PHE 335 HD2 -0.04 0.13 -0.02 -0.04 7.28 7.30 1idfA1 PHE 335 HE2 -0.14 0.03 -0.17 -0.04 7.38 7.05 1idfA1 PHE 335 HZ -0.64 0.04 -0.11 -0.04 7.32 6.57 1idfA1 GLU 336 H 0.03 0.57 0.31 -0.55 8.60 8.97 1idfA1 GLU 336 HA 0.02 0.32 1.19 -0.75 4.29 5.07 1idfA1 GLU 336 HB2 -0.04 0.07 -0.05 -0.04 2.09 2.03 1idfA1 GLU 336 HB3 -0.04 -0.06 -0.36 -0.04 1.99 1.50 1idfA1 GLU 336 HG2 -0.06 -0.04 -0.25 -0.04 2.34 1.95 1idfA1 GLU 336 HG3 -0.05 0.05 -0.44 -0.04 2.34 1.86 1idfA1 ALA 337 H -0.05 0.33 0.15 -0.55 8.40 8.28 1idfA1 ALA 337 HA -0.09 0.16 0.63 -0.75 4.34 4.29 1idfA1 ALA 337 HB3 -0.34 -0.05 -0.02 -0.04 1.41 0.97 1idfA1 THR 338 H -0.12 0.18 0.07 -0.55 8.28 7.86 1idfA1 THR 338 HA -0.07 0.18 0.74 -0.75 4.39 4.49 1idfA1 THR 338 HB 0.00 -0.07 0.02 -0.04 4.32 4.24 1idfA1 THR 338 HG23 -0.02 0.03 -0.25 -0.04 1.22 0.93 1idfA1 HIS 339 H -0.40 -0.02 -0.13 -0.55 8.41 7.32 1idfA1 HIS 339 HA 0.03 0.15 0.50 -0.75 4.63 4.56 1idfA1 HIS 339 HB2 0.04 -0.15 0.09 -0.04 3.26 3.19 1idfA1 HIS 339 HB3 0.03 0.11 0.03 -0.04 3.20 3.32 1idfA1 HIS 339 HD2 0.01 0.03 0.00 -0.04 6.97 6.97 1idfA1 HIS 339 HE1 0.02 -0.06 -0.08 -0.04 7.75 7.58 1idfA1 GLY 340 H 0.18 0.08 0.11 -0.55 8.43 8.25 1idfA1 GLY 340 HA2 0.08 0.15 0.41 -0.51 4.01 4.14 1idfA1 GLY 340 HA3 0.09 -0.04 0.38 -0.51 4.01 3.93 1idfA1 THR 341 H 0.07 0.15 0.12 -0.55 8.28 8.07 1idfA1 THR 341 HA 0.10 0.20 0.54 -0.75 4.39 4.47 1idfA1 THR 341 HB 0.04 -0.03 -0.09 -0.04 4.32 4.20 1idfA1 THR 341 HG23 0.06 0.04 -0.18 -0.04 1.22 1.09 1idfA1 ALA 342 H 0.06 0.02 -0.20 -0.55 8.40 7.74 1idfA1 ALA 342 HA 0.02 0.07 0.28 -0.75 4.34 3.95 1idfA1 ALA 342 HB3 0.10 0.04 -0.02 -0.04 1.41 1.49 1idfA1 PRO 343 HA -0.02 0.01 0.04 -0.51 4.44 3.96 1idfA1 PRO 343 HB2 -0.03 0.12 0.06 -0.04 2.28 2.38 1idfA1 PRO 343 HB3 -0.01 -0.03 0.05 -0.04 2.02 2.00 1idfA1 PRO 343 HG2 -0.06 0.10 0.02 -0.04 2.03 2.05 1idfA1 PRO 343 HG3 -0.02 0.06 0.03 -0.04 2.03 2.05 1idfA1 PRO 343 HD2 -0.04 0.12 0.06 -0.04 3.68 3.78 1idfA1 PRO 343 HD3 -0.00 0.02 -0.01 -0.04 3.65 3.62 1idfA1 LYS 344 H -0.22 0.06 -0.39 -0.55 8.42 7.31 1idfA1 LYS 344 HA -0.19 0.11 0.33 -0.75 4.32 3.81 1idfA1 LYS 344 HB2 -1.01 -0.03 -0.02 -0.04 1.87 0.78 1idfA1 LYS 344 HB3 -0.51 0.07 -0.02 -0.04 1.79 1.29 1idfA1 LYS 344 HG2 -0.20 0.05 0.01 -0.04 1.46 1.28 1idfA1 LYS 344 HG3 -0.22 -0.11 -0.00 -0.04 1.46 1.08 1idfA1 LYS 344 HD2 -0.16 0.00 -0.01 -0.04 1.69 1.48 1idfA1 LYS 344 HD3 -0.39 -0.03 -0.02 -0.04 1.68 1.20 1idfA1 LYS 344 HE2 -0.39 0.02 -0.03 -0.04 2.99 2.55 1idfA1 LYS 344 HE3 -0.15 0.02 -0.01 -0.04 2.99 2.81 1idfA1 TYR 345 H -0.21 0.28 -0.05 -0.55 8.29 7.76 1idfA1 TYR 345 HA -0.09 0.20 0.65 -0.75 4.56 4.56 1idfA1 TYR 345 HB2 -0.09 0.00 0.08 -0.04 3.06 3.00 1idfA1 TYR 345 HB3 -0.20 -0.04 0.11 -0.04 2.98 2.81 1idfA1 TYR 345 HD2 -0.11 0.02 -0.02 -0.04 7.15 7.00 1idfA1 TYR 345 HE2 -0.04 0.02 -0.03 -0.04 6.85 6.76 1idfA1 ALA 346 H -0.03 0.28 -0.32 -0.55 8.40 7.79 1idfA1 ALA 346 HA 0.02 -0.03 0.21 -0.75 4.34 3.78 1idfA1 ALA 346 HB3 0.00 0.05 -0.08 -0.04 1.41 1.34 1idfA1 GLY 347 H 0.01 0.11 0.04 -0.55 8.43 8.04 1idfA1 GLY 347 HA2 0.00 0.04 0.37 -0.51 4.01 3.91 1idfA1 GLY 347 HA3 -0.00 0.16 0.52 -0.51 4.01 4.18 1idfA1 GLN 348 HE21 -0.00 0.02 0.14 -0.04 6.97 7.08 1idfA1 GLN 348 HE22 -0.02 0.06 0.02 -0.04 7.69 7.71 1idfA1 GLN 348 H 0.00 0.40 -0.81 -0.55 8.47 7.52 1idfA1 GLN 348 HA -0.01 0.13 0.32 -0.75 4.36 4.05 1idfA1 GLN 348 HB2 -0.00 0.11 0.02 -0.04 2.15 2.24 1idfA1 GLN 348 HB3 -0.01 -0.03 0.08 -0.04 2.02 2.02 1idfA1 GLN 348 HG2 -0.01 -0.01 0.01 -0.04 2.40 2.35 1idfA1 GLN 348 HG3 -0.01 0.12 -0.03 -0.04 2.39 2.43 1idfA1 ASP 349 H -0.00 0.02 -0.52 -0.55 8.40 7.35 1idfA1 ASP 349 HA -0.00 -0.05 0.27 -0.75 4.63 4.09 1idfA1 ASP 349 HB2 -0.00 0.12 -0.01 -0.04 2.71 2.78 1idfA1 ASP 349 HB3 -0.00 0.24 0.12 -0.04 2.70 3.01 1idfA1 LYS 350 H -0.02 0.09 -0.04 -0.55 8.42 7.91 1idfA1 LYS 350 HA -0.01 0.18 0.96 -0.75 4.32 4.69 1idfA1 LYS 350 HB2 -0.08 -0.02 0.13 -0.04 1.87 1.86 1idfA1 LYS 350 HB3 -0.06 0.11 -0.07 -0.04 1.79 1.73 1idfA1 LYS 350 HG2 -0.09 0.03 0.05 -0.04 1.46 1.42 1idfA1 LYS 350 HG3 -0.31 -0.07 -0.16 -0.04 1.46 0.88 1idfA1 LYS 350 HD2 -0.14 0.07 0.01 -0.04 1.69 1.60 1idfA1 LYS 350 HD3 -0.28 -0.03 0.02 -0.04 1.68 1.35 1idfA1 LYS 350 HE2 -1.14 -0.08 -0.00 -0.04 2.99 1.72 1idfA1 LYS 350 HE3 -0.27 0.04 0.02 -0.04 2.99 2.73 1idfA1 VAL 351 H -0.00 -0.04 0.02 -0.55 8.24 7.66 1idfA1 VAL 351 HA 0.10 0.06 0.35 -0.75 4.13 3.89 1idfA1 VAL 351 HB 0.01 -0.06 0.09 -0.04 2.12 2.12 1idfA1 VAL 351 HG13 -0.04 0.03 -0.18 -0.04 0.97 0.74 1idfA1 VAL 351 HG23 0.04 -0.01 0.03 -0.04 0.95 0.98 1idfA1 ASN 352 H -0.12 0.08 0.16 -0.55 8.53 8.10 1idfA1 ASN 352 HA -0.25 0.19 0.54 -0.75 4.76 4.49 1idfA1 ASN 352 HB2 -0.37 -0.07 0.15 -0.04 2.88 2.55 1idfA1 ASN 352 HB3 -0.24 0.07 0.18 -0.04 2.79 2.76 1idfA1 ASN 352 HD21 -0.97 0.12 -0.04 -0.04 7.03 6.09 1idfA1 ASN 352 HD22 -0.78 -0.02 -0.07 -0.04 7.74 6.83 1idfA1 PRO 353 HA 0.04 0.09 0.67 -0.51 4.44 4.73 1idfA1 PRO 353 HB2 0.04 0.02 0.12 -0.04 2.28 2.43 1idfA1 PRO 353 HB3 0.03 0.00 0.05 -0.04 2.02 2.06 1idfA1 PRO 353 HG2 0.25 0.09 -0.04 -0.04 2.03 2.28 1idfA1 PRO 353 HG3 0.15 0.12 0.06 -0.04 2.03 2.31 1idfA1 PRO 353 HD2 -0.05 0.12 0.22 -0.04 3.68 3.93 1idfA1 PRO 353 HD3 -0.02 0.28 0.28 -0.04 3.65 4.15 1idfA1 GLY 354 H -0.03 0.14 -0.21 -0.55 8.43 7.78 1idfA1 GLY 354 HA2 0.06 0.09 0.28 -0.51 4.01 3.93 1idfA1 GLY 354 HA3 -0.02 0.15 0.31 -0.51 4.01 3.94 1idfA1 SER 355 H 0.07 0.21 -0.23 -0.55 8.46 7.96 1idfA1 SER 355 HA 0.04 0.19 -0.06 -0.75 4.49 3.91 1idfA1 SER 355 HB2 0.11 -0.06 -0.34 -0.04 3.95 3.62 1idfA1 SER 355 HB3 0.21 -0.03 -0.02 -0.04 3.93 4.04 1idfA1 ILE 356 H 0.07 0.25 -0.23 -0.55 8.25 7.79 1idfA1 ILE 356 HA 0.03 0.17 0.36 -0.75 4.18 3.99 1idfA1 ILE 356 HB 0.05 -0.10 0.01 -0.04 1.89 1.82 1idfA1 ILE 356 HG12 0.02 0.01 -0.10 -0.04 1.49 1.37 1idfA1 ILE 356 HG13 0.01 0.08 -0.08 -0.04 1.21 1.18 1idfA1 ILE 356 HG23 0.02 0.06 -0.03 -0.04 0.93 0.94 1idfA1 ILE 356 HD13 -0.00 -0.01 -0.17 -0.04 0.88 0.66 1idfA1 ILE 357 H 0.03 0.48 -0.03 -0.55 8.25 8.17 1idfA1 ILE 357 HA 0.01 0.02 0.46 -0.75 4.18 3.91 1idfA1 ILE 357 HB 0.02 0.09 0.06 -0.04 1.89 2.02 1idfA1 ILE 357 HG12 -0.02 0.02 -0.03 -0.04 1.49 1.42 1idfA1 ILE 357 HG13 -0.00 -0.07 -0.02 -0.04 1.21 1.08 1idfA1 ILE 357 HG23 -0.01 0.02 -0.13 -0.04 0.93 0.77 1idfA1 ILE 357 HD13 0.00 -0.02 -0.21 -0.04 0.88 0.61 1idfA1 LEU 358 H 0.02 0.55 -0.21 -0.55 8.37 8.18 1idfA1 LEU 358 HA 0.04 0.01 0.44 -0.75 4.35 4.08 1idfA1 LEU 358 HB2 0.01 0.28 0.10 -0.04 1.64 1.99 1idfA1 LEU 358 HB3 0.05 0.03 -0.07 -0.04 1.64 1.61 1idfA1 LEU 358 HG 0.09 -0.02 0.04 -0.04 1.64 1.71 1idfA1 LEU 358 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.80 1idfA1 LEU 358 HD23 -0.11 0.03 -0.00 -0.04 0.89 0.76 1idfA1 SER 359 H 0.05 0.27 -0.52 -0.55 8.46 7.70 1idfA1 SER 359 HA 0.10 0.09 0.75 -0.75 4.49 4.67 1idfA1 SER 359 HB2 0.07 0.14 0.08 -0.04 3.95 4.20 1idfA1 SER 359 HB3 0.16 -0.03 0.11 -0.04 3.93 4.13 1idfA1 ALA 360 H 0.03 0.44 -0.06 -0.55 8.40 8.26 1idfA1 ALA 360 HA -0.01 0.05 0.61 -0.75 4.34 4.24 1idfA1 ALA 360 HB3 0.06 0.05 0.12 -0.04 1.41 1.59 1idfA1 GLU 361 H 0.02 0.54 0.04 -0.55 8.60 8.66 1idfA1 GLU 361 HA 0.02 -0.02 0.45 -0.75 4.29 3.99 1idfA1 GLU 361 HB2 0.04 0.03 0.08 -0.04 2.09 2.20 1idfA1 GLU 361 HB3 0.04 0.18 0.03 -0.04 1.99 2.21 1idfA1 GLU 361 HG2 0.05 -0.10 -0.02 -0.04 2.34 2.23 1idfA1 GLU 361 HG3 0.07 0.01 -0.06 -0.04 2.34 2.32 1idfA1 MET 362 H 0.01 0.27 -0.48 -0.55 8.47 7.71 1idfA1 MET 362 HA 0.02 0.01 0.36 -0.75 4.52 4.16 1idfA1 MET 362 HB2 0.09 0.06 0.08 -0.04 2.15 2.33 1idfA1 MET 362 HB3 0.16 -0.01 -0.11 -0.04 2.03 2.03 1idfA1 MET 362 HG2 0.09 -0.03 -0.03 -0.04 2.63 2.62 1idfA1 MET 362 HG3 0.08 0.13 0.06 -0.04 2.56 2.78 1idfA1 MET 362 HE3 0.08 0.01 -0.14 -0.04 2.10 2.00 1idfA1 MET 363 H -0.35 0.40 -0.41 -0.55 8.47 7.57 1idfA1 MET 363 HA -1.43 0.05 0.47 -0.75 4.52 2.85 1idfA1 MET 363 HB2 -0.75 0.09 0.15 -0.04 2.15 1.60 1idfA1 MET 363 HB3 -0.29 0.07 0.16 -0.04 2.03 1.94 1idfA1 MET 363 HG2 -0.33 -0.02 -0.17 -0.04 2.63 2.07 1idfA1 MET 363 HG3 -0.61 -0.00 -0.04 -0.04 2.56 1.87 1idfA1 MET 363 HE3 0.08 -0.02 -0.10 -0.04 2.10 2.02 1idfA1 LEU 364 H -0.13 0.55 -0.10 -0.55 8.37 8.14 1idfA1 LEU 364 HA -0.15 -0.01 0.40 -0.75 4.35 3.83 1idfA1 LEU 364 HB2 0.01 0.16 0.14 -0.04 1.64 1.91 1idfA1 LEU 364 HB3 0.10 -0.04 0.00 -0.04 1.64 1.67 1idfA1 LEU 364 HG 0.25 -0.06 -0.07 -0.04 1.64 1.73 1idfA1 LEU 364 HD13 -0.08 -0.00 -0.09 -0.04 0.93 0.72 1idfA1 LEU 364 HD23 0.09 0.02 -0.17 -0.04 0.89 0.79 1idfA1 ARG 365 H 0.01 0.60 -0.09 -0.55 8.46 8.42 1idfA1 ARG 365 HA 0.08 -0.11 0.07 -0.75 4.34 3.63 1idfA1 ARG 365 HB2 0.08 0.12 -0.08 -0.04 1.90 1.98 1idfA1 ARG 365 HB3 0.08 -0.01 -0.05 -0.04 1.80 1.78 1idfA1 ARG 365 HG2 0.07 -0.12 -0.03 -0.04 1.67 1.55 1idfA1 ARG 365 HG3 0.06 0.10 -0.07 -0.04 1.67 1.71 1idfA1 ARG 365 HD2 0.09 0.03 -0.08 -0.04 3.22 3.21 1idfA1 ARG 365 HD3 0.07 -0.01 -0.04 -0.04 3.22 3.19 1idfA1 HIS 366 H 0.03 0.33 -0.65 -0.55 8.41 7.58 1idfA1 HIS 366 HA 0.03 0.07 0.53 -0.75 4.63 4.51 1idfA1 HIS 366 HB2 0.05 0.05 0.04 -0.04 3.26 3.36 1idfA1 HIS 366 HB3 -0.11 0.16 0.08 -0.04 3.20 3.28 1idfA1 HIS 366 HD2 0.05 0.02 -0.19 -0.04 6.97 6.81 1idfA1 HIS 366 HE1 0.08 -0.01 -0.06 -0.04 7.75 7.72 1idfA1 MET 367 H -0.10 0.41 -0.00 -0.55 8.47 8.23 1idfA1 MET 367 HA -0.18 0.08 0.55 -0.75 4.52 4.22 1idfA1 MET 367 HB2 -0.53 -0.02 0.09 -0.04 2.15 1.65 1idfA1 MET 367 HB3 -0.70 -0.03 0.02 -0.04 2.03 1.28 1idfA1 MET 367 HG2 -0.29 -0.00 -0.01 -0.04 2.63 2.29 1idfA1 MET 367 HG3 -0.22 0.16 0.03 -0.04 2.56 2.50 1idfA1 MET 367 HE3 -0.77 0.00 -0.07 -0.04 2.10 1.22 1idfA1 GLY 368 H 0.00 0.21 -0.43 -0.55 8.43 7.67 1idfA1 GLY 368 HA2 0.08 0.11 0.17 -0.51 4.01 3.86 1idfA1 GLY 368 HA3 0.10 0.17 0.58 -0.51 4.01 4.36 1idfA1 TRP 369 H 0.21 0.32 -0.11 -0.55 7.97 7.85 1idfA1 TRP 369 HA 0.11 0.13 0.63 -0.75 4.62 4.74 1idfA1 TRP 369 HB2 0.05 0.08 0.12 -0.04 3.23 3.44 1idfA1 TRP 369 HB3 0.21 -0.14 0.12 -0.04 3.23 3.37 1idfA1 TRP 369 HD1 -0.05 0.02 -0.57 -0.04 7.22 6.58 1idfA1 TRP 369 HE1 -0.11 0.13 -0.11 -0.04 10.20 10.06 1idfA1 TRP 369 HE3 0.12 -0.10 -0.05 -0.04 7.59 7.52 1idfA1 TRP 369 HZ2 -0.11 0.30 -0.05 -0.04 7.44 7.53 1idfA1 TRP 369 HZ3 -0.01 -0.08 -0.13 -0.04 7.13 6.87 1idfA1 TRP 369 HH2 -0.09 0.08 -0.14 -0.04 7.19 7.00 1idfA1 THR 370 H 0.19 0.44 -0.22 -0.55 8.28 8.14 1idfA1 THR 370 HA 0.12 0.03 0.10 -0.75 4.39 3.88 1idfA1 THR 370 HB 0.07 -0.00 0.05 -0.04 4.32 4.39 1idfA1 THR 370 HG23 0.08 0.03 -0.05 -0.04 1.22 1.25 1idfA1 GLU 371 H 0.15 0.13 -0.23 -0.55 8.60 8.10 1idfA1 GLU 371 HA 0.00 0.09 0.32 -0.75 4.29 3.94 1idfA1 GLU 371 HB2 -0.16 -0.03 0.06 -0.04 2.09 1.93 1idfA1 GLU 371 HB3 -0.13 0.07 0.04 -0.04 1.99 1.93 1idfA1 GLU 371 HG2 -0.00 0.07 0.02 -0.04 2.34 2.39 1idfA1 GLU 371 HG3 0.02 -0.00 0.00 -0.04 2.34 2.32 1idfA1 ALA 372 H 0.03 0.12 -0.14 -0.55 8.40 7.86 1idfA1 ALA 372 HA -0.09 0.16 0.46 -0.75 4.34 4.11 1idfA1 ALA 372 HB3 0.13 0.02 -0.01 -0.04 1.41 1.50 1idfA1 ALA 373 H 0.12 0.36 -0.21 -0.55 8.40 8.12 1idfA1 ALA 373 HA 0.06 0.00 0.62 -0.75 4.34 4.27 1idfA1 ALA 373 HB3 0.08 0.03 0.05 -0.04 1.41 1.52 1idfA1 ASP 374 H 0.04 0.71 0.04 -0.55 8.40 8.65 1idfA1 ASP 374 HA 0.04 -0.01 0.32 -0.75 4.63 4.23 1idfA1 ASP 374 HB2 0.01 0.10 0.12 -0.04 2.71 2.90 1idfA1 ASP 374 HB3 0.01 -0.03 0.06 -0.04 2.70 2.70 1idfA1 LEU 375 H 0.00 0.25 -0.68 -0.55 8.37 7.39 1idfA1 LEU 375 HA -0.01 0.04 0.52 -0.75 4.35 4.14 1idfA1 LEU 375 HB2 -0.04 0.28 0.23 -0.04 1.64 2.07 1idfA1 LEU 375 HB3 -0.03 0.03 0.15 -0.04 1.64 1.76 1idfA1 LEU 375 HG -0.04 -0.01 0.04 -0.04 1.64 1.59 1idfA1 LEU 375 HD13 -0.04 0.01 0.03 -0.04 0.93 0.89 1idfA1 LEU 375 HD23 -0.10 0.01 0.02 -0.04 0.89 0.78 1idfA1 ILE 376 H 0.02 0.47 0.07 -0.55 8.25 8.26 1idfA1 ILE 376 HA -0.00 0.02 0.47 -0.75 4.18 3.91 1idfA1 ILE 376 HB 0.04 0.11 0.19 -0.04 1.89 2.18 1idfA1 ILE 376 HG12 0.02 -0.03 -0.01 -0.04 1.49 1.42 1idfA1 ILE 376 HG13 0.03 0.17 0.11 -0.04 1.21 1.48 1idfA1 ILE 376 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 1idfA1 ILE 376 HD13 0.05 -0.03 -0.08 -0.04 0.88 0.79 1idfA1 VAL 377 H 0.05 0.46 -0.16 -0.55 8.24 8.04 1idfA1 VAL 377 HA 0.11 -0.01 0.53 -0.75 4.13 4.01 1idfA1 VAL 377 HB 0.17 -0.04 0.05 -0.04 2.12 2.26 1idfA1 VAL 377 HG13 0.10 0.03 -0.03 -0.04 0.97 1.03 1idfA1 VAL 377 HG23 0.05 0.02 -0.05 -0.04 0.95 0.94 1idfA1 LYS 378 H 0.03 0.49 -0.12 -0.55 8.42 8.26 1idfA1 LYS 378 HA 0.03 -0.06 0.34 -0.75 4.32 3.87 1idfA1 LYS 378 HB2 0.01 0.04 0.21 -0.04 1.87 2.08 1idfA1 LYS 378 HB3 -0.00 0.10 0.25 -0.04 1.79 2.10 1idfA1 LYS 378 HG2 0.00 0.08 0.09 -0.04 1.46 1.59 1idfA1 LYS 378 HG3 0.01 -0.08 0.09 -0.04 1.46 1.43 1idfA1 LYS 378 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 1idfA1 LYS 378 HD3 -0.01 0.00 0.04 -0.04 1.68 1.67 1idfA1 LYS 378 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 1idfA1 LYS 378 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.93 1idfA1 GLY 379 H 0.00 0.52 -0.23 -0.55 8.43 8.17 1idfA1 GLY 379 HA2 -0.03 0.09 0.07 -0.51 4.01 3.63 1idfA1 GLY 379 HA3 -0.04 0.04 0.24 -0.51 4.01 3.74 1idfA1 MET 380 H 0.01 0.46 -0.06 -0.55 8.47 8.33 1idfA1 MET 380 HA -0.07 -0.00 0.58 -0.75 4.52 4.26 1idfA1 MET 380 HB2 0.03 0.13 0.14 -0.04 2.15 2.41 1idfA1 MET 380 HB3 -0.10 -0.04 -0.07 -0.04 2.03 1.77 1idfA1 MET 380 HG2 -0.08 -0.04 0.01 -0.04 2.63 2.48 1idfA1 MET 380 HG3 -0.06 0.00 -0.02 -0.04 2.56 2.44 1idfA1 MET 380 HE3 0.09 -0.02 -0.01 -0.04 2.10 2.11 1idfA1 GLU 381 H 0.10 0.58 -0.11 -0.55 8.60 8.61 1idfA1 GLU 381 HA 0.18 -0.00 0.41 -0.75 4.29 4.12 1idfA1 GLU 381 HB2 0.06 0.15 0.13 -0.04 2.09 2.39 1idfA1 GLU 381 HB3 0.07 -0.08 0.12 -0.04 1.99 2.06 1idfA1 GLU 381 HG2 0.14 -0.09 0.04 -0.04 2.34 2.39 1idfA1 GLU 381 HG3 0.13 0.30 0.07 -0.04 2.34 2.79 1idfA1 GLY 382 H 0.02 0.42 -0.22 -0.55 8.43 8.11 1idfA1 GLY 382 HA2 0.03 0.03 0.58 -0.51 4.01 4.14 1idfA1 GLY 382 HA3 0.01 0.12 0.34 -0.51 4.01 3.97 1idfA1 ALA 383 H -0.01 0.46 0.02 -0.55 8.40 8.32 1idfA1 ALA 383 HA 0.01 0.02 0.36 -0.75 4.34 3.97 1idfA1 ALA 383 HB3 -0.09 0.04 0.01 -0.04 1.41 1.33 1idfA1 ILE 384 H 0.10 0.39 -0.24 -0.55 8.25 7.96 1idfA1 ILE 384 HA 0.14 0.01 0.58 -0.75 4.18 4.16 1idfA1 ILE 384 HB 0.11 0.16 0.08 -0.04 1.89 2.19 1idfA1 ILE 384 HG12 0.27 -0.07 -0.07 -0.04 1.49 1.58 1idfA1 ILE 384 HG13 0.27 -0.06 -0.05 -0.04 1.21 1.32 1idfA1 ILE 384 HG23 0.06 0.02 -0.24 -0.04 0.93 0.73 1idfA1 ILE 384 HD13 0.13 -0.00 -0.06 -0.04 0.88 0.90 1idfA1 ASN 385 H 0.05 0.43 -0.12 -0.55 8.53 8.34 1idfA1 ASN 385 HA 0.03 0.05 0.36 -0.75 4.76 4.44 1idfA1 ASN 385 HB2 0.03 0.23 0.26 -0.04 2.88 3.36 1idfA1 ASN 385 HB3 0.03 -0.01 0.11 -0.04 2.79 2.87 1idfA1 ASN 385 HD21 0.02 -0.10 0.03 -0.04 7.03 6.94 1idfA1 ASN 385 HD22 0.02 0.14 0.07 -0.04 7.74 7.94 1idfA1 ALA 386 H 0.04 0.60 -0.24 -0.55 8.40 8.25 1idfA1 ALA 386 HA 0.02 0.03 0.45 -0.75 4.34 4.09 1idfA1 ALA 386 HB3 0.03 -0.00 0.08 -0.04 1.41 1.48 1idfA1 LYS 387 H 0.05 0.40 -0.76 -0.55 8.42 7.56 1idfA1 LYS 387 HA 0.06 0.16 0.24 -0.75 4.32 4.03 1idfA1 LYS 387 HB2 0.03 0.08 -0.12 -0.04 1.87 1.81 1idfA1 LYS 387 HB3 0.03 -0.15 0.14 -0.04 1.79 1.77 1idfA1 LYS 387 HG2 0.02 0.05 0.02 -0.04 1.46 1.52 1idfA1 LYS 387 HG3 0.02 0.13 -0.06 -0.04 1.46 1.51 1idfA1 LYS 387 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 1idfA1 LYS 387 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 1idfA1 LYS 387 HE2 0.01 0.04 0.02 -0.04 2.99 3.02 1idfA1 LYS 387 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 1idfA1 THR 388 H 0.08 0.41 -0.18 -0.55 8.28 8.04 1idfA1 THR 388 HA 0.06 0.14 1.09 -0.75 4.39 4.93 1idfA1 THR 388 HB 0.08 -0.10 -0.03 -0.04 4.32 4.22 1idfA1 THR 388 HG23 0.04 0.04 -0.09 -0.04 1.22 1.16 1idfA1 VAL 389 H 0.04 0.46 0.22 -0.55 8.24 8.40 1idfA1 VAL 389 HA -0.16 0.03 0.61 -0.75 4.13 3.86 1idfA1 VAL 389 HB 0.09 0.06 -0.78 -0.04 2.12 1.44 1idfA1 VAL 389 HG13 0.04 0.05 -0.25 -0.04 0.97 0.77 1idfA1 VAL 389 HG23 -0.05 -0.03 -0.08 -0.04 0.95 0.75 1idfA1 THR 390 H -0.50 0.07 0.10 -0.55 8.28 7.40 1idfA1 THR 390 HA -0.12 0.43 0.74 -0.75 4.39 4.68 1idfA1 THR 390 HB -0.16 0.09 0.05 -0.04 4.32 4.25 1idfA1 THR 390 HG23 -0.44 0.04 -0.11 -0.04 1.22 0.67 1idfA1 TYR 391 H 0.06 0.31 0.18 -0.55 8.29 8.28 1idfA1 TYR 391 HA -0.07 0.09 0.34 -0.75 4.56 4.16 1idfA1 TYR 391 HB2 -0.11 0.05 0.13 -0.04 3.06 3.08 1idfA1 TYR 391 HB3 -0.12 0.09 0.21 -0.04 2.98 3.11 1idfA1 TYR 391 HD2 -0.17 0.09 -0.03 -0.04 7.15 7.00 1idfA1 TYR 391 HE2 -0.26 -0.03 -0.02 -0.04 6.85 6.49 1idfA1 ASP 392 H -0.59 0.06 -0.25 -0.55 8.40 7.07 1idfA1 ASP 392 HA -0.71 0.05 -0.16 -0.75 4.63 3.06 1idfA1 ASP 392 HB2 -0.26 0.10 0.06 -0.04 2.71 2.58 1idfA1 ASP 392 HB3 -0.88 -0.04 0.07 -0.04 2.70 1.81 1idfA1 PHE 393 H -0.11 0.47 -0.21 -0.55 8.34 7.93 1idfA1 PHE 393 HA -0.14 0.24 1.02 -0.75 4.62 4.99 1idfA1 PHE 393 HB2 -0.18 -0.07 0.05 -0.04 3.15 2.91 1idfA1 PHE 393 HB3 -0.10 0.11 0.04 -0.04 3.06 3.07 1idfA1 PHE 393 HD2 -0.14 0.05 -0.23 -0.04 7.28 6.92 1idfA1 PHE 393 HE2 -0.10 -0.02 -0.02 -0.04 7.38 7.21 1idfA1 PHE 393 HZ -0.08 -0.00 -0.04 -0.04 7.32 7.15 1idfA1 GLU 394 H -0.03 0.32 -0.04 -0.55 8.60 8.30 1idfA1 GLU 394 HA 0.01 0.18 0.59 -0.75 4.29 4.31 1idfA1 GLU 394 HB2 -0.01 0.02 -0.17 -0.04 2.09 1.89 1idfA1 GLU 394 HB3 0.00 -0.05 -0.05 -0.04 1.99 1.85 1idfA1 GLU 394 HG2 0.01 0.05 -0.08 -0.04 2.34 2.28 1idfA1 GLU 394 HG3 0.01 -0.02 -0.28 -0.04 2.34 2.00 1idfA1 ARG 395 H -0.05 0.39 0.02 -0.55 8.46 8.26 1idfA1 ARG 395 HA -0.00 0.01 0.26 -0.75 4.34 3.86 1idfA1 ARG 395 HB2 0.00 -0.07 0.09 -0.04 1.90 1.88 1idfA1 ARG 395 HB3 -0.04 0.03 0.04 -0.04 1.80 1.79 1idfA1 ARG 395 HG2 -0.00 -0.01 -0.03 -0.04 1.67 1.59 1idfA1 ARG 395 HG3 -0.00 0.05 0.10 -0.04 1.67 1.77 1idfA1 ARG 395 HD2 0.03 -0.05 0.00 -0.04 3.22 3.16 1idfA1 ARG 395 HD3 0.01 -0.02 0.00 -0.04 3.22 3.18 1idfA1 LEU 396 H -0.03 0.05 -0.85 -0.55 8.37 7.00 1idfA1 LEU 396 HA -0.03 0.07 0.10 -0.75 4.35 3.74 1idfA1 LEU 396 HB2 -0.06 0.11 -0.01 -0.04 1.64 1.64 1idfA1 LEU 396 HB3 -0.06 0.01 0.11 -0.04 1.64 1.65 1idfA1 LEU 396 HG -0.05 -0.14 -0.11 -0.04 1.64 1.31 1idfA1 LEU 396 HD13 -0.07 0.02 0.00 -0.04 0.93 0.85 1idfA1 LEU 396 HD23 -0.04 -0.00 -0.05 -0.04 0.89 0.76 1idfA1 MET 397 H -0.01 0.49 -0.13 -0.55 8.47 8.26 1idfA1 MET 397 HA -0.02 0.09 0.73 -0.75 4.52 4.57 1idfA1 MET 397 HB2 -0.01 -0.10 0.09 -0.04 2.15 2.08 1idfA1 MET 397 HB3 -0.03 0.11 -0.24 -0.04 2.03 1.83 1idfA1 MET 397 HG2 -0.01 0.19 -0.04 -0.04 2.63 2.73 1idfA1 MET 397 HG3 -0.00 -0.11 -0.32 -0.04 2.56 2.09 1idfA1 MET 397 HE3 -0.01 0.01 -0.03 -0.04 2.10 2.03 1idfA1 ASP 398 H -0.01 0.17 0.17 -0.55 8.40 8.18 1idfA1 ASP 398 HA -0.00 0.05 0.63 -0.75 4.63 4.55 1idfA1 ASP 398 HB2 -0.01 -0.00 0.17 -0.04 2.71 2.83 1idfA1 ASP 398 HB3 -0.00 0.04 0.09 -0.04 2.70 2.78 1idfA1 GLY 399 H 0.00 0.17 0.28 -0.55 8.43 8.34 1idfA1 GLY 399 HA2 0.01 -0.02 0.31 -0.51 4.01 3.79 1idfA1 GLY 399 HA3 0.01 0.05 0.26 -0.51 4.01 3.81 1idfA1 ALA 400 H 0.01 0.05 -0.05 -0.55 8.40 7.86 1idfA1 ALA 400 HA 0.02 0.29 0.60 -0.75 4.34 4.50 1idfA1 ALA 400 HB3 0.02 0.00 -0.04 -0.04 1.41 1.35 1idfA1 LYS 401 H 0.03 0.45 0.33 -0.55 8.42 8.67 1idfA1 LYS 401 HA 0.01 0.06 0.70 -0.75 4.32 4.34 1idfA1 LYS 401 HB2 0.02 0.08 0.07 -0.04 1.87 2.00 1idfA1 LYS 401 HB3 0.03 -0.02 0.09 -0.04 1.79 1.85 1idfA1 LYS 401 HG2 0.02 -0.02 -0.06 -0.04 1.46 1.35 1idfA1 LYS 401 HG3 0.02 -0.04 0.03 -0.04 1.46 1.43 1idfA1 LYS 401 HD2 0.01 0.02 -0.00 -0.04 1.69 1.68 1idfA1 LYS 401 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 1idfA1 LYS 401 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 1idfA1 LYS 401 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1idfA1 LEU 402 H 0.01 0.11 0.13 -0.55 8.37 8.08 1idfA1 LEU 402 HA 0.01 0.22 0.75 -0.75 4.35 4.58 1idfA1 LEU 402 HB2 0.01 0.02 0.01 -0.04 1.64 1.64 1idfA1 LEU 402 HB3 0.01 -0.04 0.15 -0.04 1.64 1.72 1idfA1 LEU 402 HG 0.01 0.03 -0.48 -0.04 1.64 1.16 1idfA1 LEU 402 HD13 0.01 0.00 -0.05 -0.04 0.93 0.86 1idfA1 LEU 402 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 1idfA1 LEU 403 H 0.00 0.71 0.35 -0.55 8.37 8.88 1idfA1 LEU 403 HA 0.02 0.09 0.86 -0.75 4.35 4.58 1idfA1 LEU 403 HB2 0.07 0.13 -0.10 -0.04 1.64 1.69 1idfA1 LEU 403 HB3 0.08 -0.03 -0.18 -0.04 1.64 1.48 1idfA1 LEU 403 HG 0.04 -0.08 -0.12 -0.04 1.64 1.44 1idfA1 LEU 403 HD13 0.04 0.04 -0.33 -0.04 0.93 0.64 1idfA1 LEU 403 HD23 0.11 0.02 -0.30 -0.04 0.89 0.68 1idfA1 LYS 404 H 0.02 0.06 0.12 -0.55 8.42 8.07 1idfA1 LYS 404 HA 0.00 0.16 0.61 -0.75 4.32 4.35 1idfA1 LYS 404 HB2 0.02 -0.13 0.14 -0.04 1.87 1.86 1idfA1 LYS 404 HB3 0.01 -0.01 0.27 -0.04 1.79 2.02 1idfA1 LYS 404 HG2 0.00 0.06 0.07 -0.04 1.46 1.55 1idfA1 LYS 404 HG3 0.01 0.02 0.07 -0.04 1.46 1.52 1idfA1 LYS 404 HD2 0.00 -0.03 0.07 -0.04 1.69 1.69 1idfA1 LYS 404 HD3 0.00 0.00 0.13 -0.04 1.68 1.77 1idfA1 LYS 404 HE2 -0.00 0.05 0.05 -0.04 2.99 3.04 1idfA1 LYS 404 HE3 -0.00 -0.00 0.03 -0.04 2.99 2.98 1idfA1 CYS 405 H 0.01 0.61 0.22 -0.55 8.50 8.79 1idfA1 CYS 405 HA 0.04 0.12 0.56 -0.75 4.58 4.54 1idfA1 CYS 405 HB2 -0.01 0.11 -0.18 -0.04 2.97 2.86 1idfA1 CYS 405 HB3 0.01 -0.07 0.08 -0.04 2.97 2.94 1idfA1 SER 406 H 0.02 0.15 0.05 -0.55 8.46 8.13 1idfA1 SER 406 HA 0.01 0.07 0.22 -0.75 4.49 4.03 1idfA1 SER 406 HB2 -0.00 0.07 0.06 -0.04 3.95 4.03 1idfA1 SER 406 HB3 -0.00 0.03 0.11 -0.04 3.93 4.03 1idfA1 GLU 407 H 0.03 -0.00 -0.40 -0.55 8.60 7.68 1idfA1 GLU 407 HA 0.01 0.09 0.32 -0.75 4.29 3.95 1idfA1 GLU 407 HB2 0.05 0.03 -0.02 -0.04 2.09 2.11 1idfA1 GLU 407 HB3 0.03 0.09 0.02 -0.04 1.99 2.09 1idfA1 GLU 407 HG2 0.01 0.05 -0.00 -0.04 2.34 2.36 1idfA1 GLU 407 HG3 0.02 -0.11 0.05 -0.04 2.34 2.25 1idfA1 PHE 408 H 0.16 0.40 -0.35 -0.55 8.34 8.00 1idfA1 PHE 408 HA -0.03 0.11 0.40 -0.75 4.62 4.35 1idfA1 PHE 408 HB2 -0.05 0.09 -0.00 -0.04 3.15 3.14 1idfA1 PHE 408 HB3 -0.06 0.04 0.13 -0.04 3.06 3.13 1idfA1 PHE 408 HD2 -0.07 0.05 -0.03 -0.04 7.28 7.19 1idfA1 PHE 408 HE2 -0.08 0.06 -0.06 -0.04 7.38 7.25 1idfA1 PHE 408 HZ -0.10 0.06 -0.03 -0.04 7.32 7.21 1idfA1 GLY 409 H 0.03 0.35 -0.11 -0.55 8.43 8.15 1idfA1 GLY 409 HA2 -0.20 0.03 0.51 -0.51 4.01 3.84 1idfA1 GLY 409 HA3 -0.07 0.06 0.32 -0.51 4.01 3.81 1idfA1 ASP 410 H -0.05 0.34 -0.23 -0.55 8.40 7.91 1idfA1 ASP 410 HA -0.05 -0.01 0.35 -0.75 4.63 4.17 1idfA1 ASP 410 HB2 -0.02 0.19 0.15 -0.04 2.71 2.99 1idfA1 ASP 410 HB3 -0.03 -0.02 0.06 -0.04 2.70 2.67 1idfA1 ALA 411 H -0.12 0.30 -0.35 -0.55 8.40 7.68 1idfA1 ALA 411 HA -0.07 0.02 0.57 -0.75 4.34 4.10 1idfA1 ALA 411 HB3 -0.12 0.04 0.09 -0.04 1.41 1.38 1idfA1 ILE 412 H -0.31 0.35 -0.22 -0.55 8.25 7.52 1idfA1 ILE 412 HA -0.19 0.17 0.54 -0.75 4.18 3.95 1idfA1 ILE 412 HB -0.22 0.17 0.23 -0.04 1.89 2.03 1idfA1 ILE 412 HG12 -0.32 0.01 -0.13 -0.04 1.49 1.01 1idfA1 ILE 412 HG13 -0.77 0.08 -0.03 -0.04 1.21 0.44 1idfA1 ILE 412 HG23 -0.11 -0.04 -0.14 -0.04 0.93 0.61 1idfA1 ILE 412 HD13 -0.34 -0.06 -0.07 -0.04 0.88 0.37 1idfA1 ILE 413 H -0.10 0.36 -0.08 -0.55 8.25 7.88 1idfA1 ILE 413 HA -0.05 0.02 0.16 -0.75 4.18 3.55 1idfA1 ILE 413 HB -0.04 0.04 0.14 -0.04 1.89 1.99 1idfA1 ILE 413 HG12 -0.03 -0.02 0.01 -0.04 1.49 1.41 1idfA1 ILE 413 HG13 -0.06 0.12 0.04 -0.04 1.21 1.27 1idfA1 ILE 413 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1idfA1 ILE 413 HD13 -0.03 -0.02 -0.09 -0.04 0.88 0.70 1idfA1 GLU 414 H -0.06 0.45 -0.12 -0.55 8.60 8.33 1idfA1 GLU 414 HA -0.03 -0.06 0.25 -0.75 4.29 3.70 1idfA1 GLU 414 HB2 -0.04 0.15 0.08 -0.04 2.09 2.23 1idfA1 GLU 414 HB3 -0.02 -0.05 0.00 -0.04 1.99 1.88 1idfA1 GLU 414 HG2 -0.02 -0.08 0.05 -0.04 2.34 2.25 1idfA1 GLU 414 HG3 -0.03 0.06 0.13 -0.04 2.34 2.46 1idfA1 ASN 415 H -0.05 0.42 -0.62 -0.55 8.53 7.74 1idfA1 ASN 415 HA -0.02 0.12 0.73 -0.75 4.76 4.83 1idfA1 ASN 415 HB2 -0.04 0.20 0.20 -0.04 2.88 3.19 1idfA1 ASN 415 HB3 -0.01 -0.08 0.20 -0.04 2.79 2.86 1idfA1 ASN 415 HD21 -0.03 -0.10 -0.08 -0.04 7.03 6.78 1idfA1 ASN 415 HD22 -0.06 0.57 0.12 -0.04 7.74 8.33 1idfA1 MET 416 H -0.03 0.43 -0.24 -0.55 8.47 8.09 1idfA1 MET 416 HA -0.02 0.16 0.73 -0.75 4.52 4.65 1idfA1 MET 416 HB2 -0.03 -0.07 0.06 -0.04 2.15 2.07 1idfA1 MET 416 HB3 -0.03 0.04 -0.21 -0.04 2.03 1.79 1idfA1 MET 416 HG2 -0.03 0.56 0.16 -0.04 2.63 3.28 1idfA1 MET 416 HG3 -0.03 -0.09 0.02 -0.04 2.56 2.41 1idfA1 MET 416 HE3 -0.02 -0.02 -0.16 -0.04 2.10 1.85