============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. HIS 5 0.900 78.560 -92.907 -4.729 -99.200 -91.000 PHE 22 1.000 63.480 -88.362 -3.526 -99.200 -91.000 HIS 32 0.900 54.056 -71.020 -10.405 -99.200 -91.000 PHE 35 1.000 59.946 -71.727 -5.328 -99.200 -91.000 TYR 46 0.840 55.173 -50.022 1.534 -99.200 -91.000 HIS 54 0.900 44.503 -37.873 4.266 -99.200 -91.000 TRP 61 1.040 37.157 -19.707 -5.934 -99.200 -91.000 TRP6 61 1.020 35.468 -18.073 -7.005 -99.200 -91.000 PHE 86 1.000 52.092 -32.791 -14.515 -99.200 -91.000 PHE 96 1.000 49.609 -40.339 -2.072 -99.200 -91.000 TRP 102 1.040 47.524 -51.098 10.369 -99.200 -91.000 TRP6 102 1.020 45.629 -52.400 10.815 -99.200 -91.000 TRP 105 1.040 53.513 -55.803 2.857 -99.200 -91.000 TRP6 105 1.020 53.230 -55.968 0.538 -99.200 -91.000 HIS 111 0.900 48.593 -75.467 7.052 -99.200 -91.000 TYR 116 0.840 50.679 -84.000 -2.894 -99.200 -91.000 HIS 136 0.900 72.993 -80.991 -12.675 -99.200 -91.000 HIS 171 0.900 84.366 -81.384 -10.530 -99.200 -91.000 TYR 190 0.840 64.958 -47.894 -7.498 -99.200 -91.000 TRP 195 1.040 74.569 -55.459 -4.025 -99.200 -91.000 TRP6 195 1.020 75.561 -53.719 -2.810 -99.200 -91.000 TYR 205 0.840 77.198 -79.657 -0.436 -99.200 -91.000 HIS 239 0.900 64.606 -72.841 -12.971 -99.200 -91.000 PHE 243 1.000 74.385 -83.234 -7.614 -99.200 -91.000 TRP 246 1.040 68.760 -85.633 -0.379 -99.200 -91.000 TRP6 246 1.020 67.380 -84.585 1.196 -99.200 -91.000 PHE 251 1.000 68.657 -92.906 5.019 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1iD1 GLN 4 HA -0.04 -0.16 0.16 -0.75 4.36 3.57 1s1iD1 GLN 4 HB2 -0.02 0.00 -0.10 -0.04 2.15 1.99 1s1iD1 GLN 4 HB3 -0.03 0.02 -0.04 -0.04 2.02 1.94 1s1iD1 GLN 4 HG2 -0.03 -0.05 0.05 -0.04 2.40 2.33 1s1iD1 GLN 4 HG3 -0.02 0.00 0.03 -0.04 2.39 2.36 1s1iD1 GLN 4 HE21 -0.01 0.01 0.00 -0.04 6.97 6.93 1s1iD1 GLN 4 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.63 1s1iD1 VAL 5 H -0.04 0.05 0.00 -0.55 8.24 7.70 1s1iD1 VAL 5 HA -0.03 0.22 0.95 -0.75 4.13 4.52 1s1iD1 VAL 5 HB -0.09 -0.02 -0.12 -0.04 2.12 1.85 1s1iD1 VAL 5 HG13 0.00 0.03 -0.09 -0.04 0.97 0.86 1s1iD1 VAL 5 HG23 -0.02 0.00 -0.07 -0.04 0.95 0.82 1s1iD1 THR 6 H -0.00 0.21 0.06 -0.55 8.28 8.00 1s1iD1 THR 6 HA -0.06 0.16 0.85 -0.75 4.39 4.59 1s1iD1 THR 6 HB -0.17 -0.02 -0.01 -0.04 4.32 4.07 1s1iD1 THR 6 HG23 -0.03 0.03 -0.24 -0.04 1.22 0.94 1s1iD1 VAL 7 H -0.07 -0.14 0.21 -0.55 8.24 7.68 1s1iD1 VAL 7 HA -0.00 0.19 0.37 -0.75 4.13 3.93 1s1iD1 VAL 7 HB 0.01 0.16 0.11 -0.04 2.12 2.36 1s1iD1 VAL 7 HG13 -0.04 -0.20 0.08 -0.04 0.97 0.77 1s1iD1 VAL 7 HG23 0.01 0.15 -0.13 -0.04 0.95 0.94 1s1iD1 HIS 8 H 0.11 0.35 0.01 -0.55 8.41 8.34 1s1iD1 HIS 8 HA 0.02 0.08 0.97 -0.75 4.63 4.94 1s1iD1 HIS 8 HB2 0.04 0.10 0.09 -0.04 3.26 3.45 1s1iD1 HIS 8 HB3 0.03 0.01 0.05 -0.04 3.20 3.25 1s1iD1 HIS 8 HD2 0.03 0.10 -0.25 -0.04 6.97 6.80 1s1iD1 HIS 8 HE1 0.04 0.00 -0.01 -0.04 7.75 7.74 1s1iD1 SER 9 H 0.09 0.22 0.10 -0.55 8.46 8.33 1s1iD1 SER 9 HA 0.05 0.11 0.60 -0.75 4.49 4.50 1s1iD1 SER 9 HB2 0.03 -0.03 0.07 -0.04 3.95 3.98 1s1iD1 SER 9 HB3 0.03 0.01 0.05 -0.04 3.93 3.98 1s1iD1 LEU 10 H 0.03 0.12 0.05 -0.55 8.37 8.02 1s1iD1 LEU 10 HA 0.03 0.26 0.60 -0.75 4.35 4.49 1s1iD1 LEU 10 HB2 0.01 -0.06 0.21 -0.04 1.64 1.76 1s1iD1 LEU 10 HB3 0.01 0.09 0.17 -0.04 1.64 1.87 1s1iD1 LEU 10 HG 0.01 -0.14 -0.01 -0.04 1.64 1.46 1s1iD1 LEU 10 HD13 0.02 0.07 0.01 -0.04 0.93 0.98 1s1iD1 LEU 10 HD23 0.02 0.01 -0.20 -0.04 0.89 0.68 1s1iD1 THR 11 H 0.04 0.21 -0.24 -0.55 8.28 7.75 1s1iD1 THR 11 HA 0.01 0.16 0.55 -0.75 4.39 4.35 1s1iD1 THR 11 HB 0.02 0.01 -0.15 -0.04 4.32 4.17 1s1iD1 THR 11 HG23 0.04 -0.34 -0.13 -0.04 1.22 0.75 1s1iD1 GLY 12 H 0.06 0.14 0.15 -0.55 8.43 8.23 1s1iD1 GLY 12 HA2 0.02 0.11 0.33 -0.51 4.01 3.97 1s1iD1 GLY 12 HA3 0.00 0.21 0.61 -0.51 4.01 4.32 1s1iD1 GLU 13 H 0.05 -0.11 -0.34 -0.55 8.60 7.66 1s1iD1 GLU 13 HA 0.06 0.13 0.39 -0.75 4.29 4.12 1s1iD1 GLU 13 HB2 0.03 0.03 0.08 -0.04 2.09 2.20 1s1iD1 GLU 13 HB3 0.03 -0.00 -0.01 -0.04 1.99 1.97 1s1iD1 GLU 13 HG2 0.04 -0.21 -0.10 -0.04 2.34 2.03 1s1iD1 GLU 13 HG3 0.04 0.28 -0.46 -0.04 2.34 2.15 1s1iD1 ALA 14 H 0.06 0.10 0.14 -0.55 8.40 8.15 1s1iD1 ALA 14 HA 0.07 0.08 0.47 -0.75 4.34 4.21 1s1iD1 ALA 14 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1s1iD1 THR 15 H -0.11 0.20 0.12 -0.55 8.28 7.94 1s1iD1 THR 15 HA 0.00 0.27 0.95 -0.75 4.39 4.85 1s1iD1 THR 15 HB 0.00 -0.04 0.12 -0.04 4.32 4.35 1s1iD1 THR 15 HG23 0.05 0.16 -0.08 -0.04 1.22 1.30 1s1iD1 ALA 16 H -0.02 0.05 0.04 -0.55 8.40 7.92 1s1iD1 ALA 16 HA -0.02 0.09 0.25 -0.75 4.34 3.91 1s1iD1 ALA 16 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 1s1iD1 ASN 17 H -0.10 0.25 -0.14 -0.55 8.53 7.99 1s1iD1 ASN 17 HA -0.12 -0.13 0.40 -0.75 4.76 4.16 1s1iD1 ASN 17 HB2 -0.06 -0.01 0.12 -0.04 2.88 2.88 1s1iD1 ASN 17 HB3 -0.10 -0.04 -0.06 -0.04 2.79 2.55 1s1iD1 ASN 17 HD21 -0.02 -0.10 -0.08 -0.04 7.03 6.79 1s1iD1 ASN 17 HD22 -0.04 0.21 -0.30 -0.04 7.74 7.57 1s1iD1 ALA 18 H -0.03 -0.14 0.08 -0.55 8.40 7.77 1s1iD1 ALA 18 HA -0.02 0.25 1.13 -0.75 4.34 4.95 1s1iD1 ALA 18 HB3 0.01 0.00 0.01 -0.04 1.41 1.39 1s1iD1 LEU 19 H -0.02 0.04 0.16 -0.55 8.37 8.00 1s1iD1 LEU 19 HA -0.02 0.12 0.63 -0.75 4.35 4.33 1s1iD1 LEU 19 HB2 -0.05 -0.15 0.21 -0.04 1.64 1.61 1s1iD1 LEU 19 HB3 -0.03 0.07 0.11 -0.04 1.64 1.75 1s1iD1 LEU 19 HG -0.05 0.06 -0.06 -0.04 1.64 1.55 1s1iD1 LEU 19 HD13 -0.03 0.01 0.04 -0.04 0.93 0.91 1s1iD1 LEU 19 HD23 -0.03 -0.00 0.03 -0.04 0.89 0.85 1s1iD1 PRO 20 HA -0.06 -0.04 0.40 -0.51 4.44 4.22 1s1iD1 PRO 20 HB2 -0.13 0.21 0.02 -0.04 2.28 2.35 1s1iD1 PRO 20 HB3 -0.08 -0.01 0.14 -0.04 2.02 2.03 1s1iD1 PRO 20 HG2 -0.12 0.02 0.04 -0.04 2.03 1.94 1s1iD1 PRO 20 HG3 -0.07 -0.01 -0.00 -0.04 2.03 1.91 1s1iD1 PRO 20 HD2 -0.18 0.07 0.38 -0.04 3.68 3.90 1s1iD1 PRO 20 HD3 -0.08 0.13 -0.52 -0.04 3.65 3.14 1s1iD1 LEU 21 H -0.09 0.09 0.13 -0.55 8.37 7.95 1s1iD1 LEU 21 HA -0.22 0.10 0.54 -0.75 4.35 4.02 1s1iD1 LEU 21 HB2 -0.12 -0.03 0.01 -0.04 1.64 1.46 1s1iD1 LEU 21 HB3 -0.09 0.07 0.00 -0.04 1.64 1.58 1s1iD1 LEU 21 HG -0.40 0.04 0.06 -0.04 1.64 1.29 1s1iD1 LEU 21 HD13 -0.42 -0.00 -0.01 -0.04 0.93 0.45 1s1iD1 LEU 21 HD23 -0.03 0.02 -0.07 -0.04 0.89 0.77 1s1iD1 PRO 22 HA -0.08 0.17 0.58 -0.51 4.44 4.60 1s1iD1 PRO 22 HB2 0.36 0.01 -0.19 -0.04 2.28 2.42 1s1iD1 PRO 22 HB3 0.01 -0.05 0.04 -0.04 2.02 1.98 1s1iD1 PRO 22 HG2 -0.23 0.10 -0.09 -0.04 2.03 1.77 1s1iD1 PRO 22 HG3 -0.22 0.04 -0.22 -0.04 2.03 1.59 1s1iD1 PRO 22 HD2 -1.01 0.13 0.08 -0.04 3.68 2.83 1s1iD1 PRO 22 HD3 -0.43 0.20 -0.01 -0.04 3.65 3.37 1s1iD1 ALA 23 H 0.01 0.12 0.09 -0.55 8.40 8.08 1s1iD1 ALA 23 HA 0.02 0.28 0.89 -0.75 4.34 4.77 1s1iD1 ALA 23 HB3 -0.01 0.03 0.05 -0.04 1.41 1.43 1s1iD1 VAL 24 H 0.05 0.09 -0.11 -0.55 8.24 7.72 1s1iD1 VAL 24 HA -0.08 0.20 1.11 -0.75 4.13 4.60 1s1iD1 VAL 24 HB -0.08 0.04 0.02 -0.04 2.12 2.06 1s1iD1 VAL 24 HG13 -0.06 -0.01 0.07 -0.04 0.97 0.92 1s1iD1 VAL 24 HG23 -0.23 0.02 0.01 -0.04 0.95 0.71 1s1iD1 PHE 25 H -0.03 -0.48 -0.03 -0.55 8.34 7.25 1s1iD1 PHE 25 HA -0.07 0.07 0.39 -0.75 4.62 4.25 1s1iD1 PHE 25 HB2 -0.08 0.01 -0.44 -0.04 3.15 2.59 1s1iD1 PHE 25 HB3 -0.06 0.10 -0.17 -0.04 3.06 2.89 1s1iD1 PHE 25 HD2 -0.10 0.01 -0.16 -0.04 7.28 6.98 1s1iD1 PHE 25 HE2 -0.19 -0.23 0.03 -0.04 7.38 6.94 1s1iD1 PHE 25 HZ -0.16 0.05 -0.01 -0.04 7.32 7.16 1s1iD1 SER 26 H 0.02 0.04 -0.09 -0.55 8.46 7.89 1s1iD1 SER 26 HA 0.03 0.22 0.72 -0.75 4.49 4.71 1s1iD1 SER 26 HB2 0.00 -0.01 0.15 -0.04 3.95 4.05 1s1iD1 SER 26 HB3 0.02 -0.01 0.10 -0.04 3.93 4.00 1s1iD1 ALA 27 H -0.13 -0.22 -0.39 -0.55 8.40 7.11 1s1iD1 ALA 27 HA -0.11 0.03 0.21 -0.75 4.34 3.70 1s1iD1 ALA 27 HB3 -0.22 -0.04 0.06 -0.04 1.41 1.17 1s1iD1 PRO 28 HA -0.02 0.16 0.55 -0.51 4.44 4.62 1s1iD1 PRO 28 HB2 0.00 0.04 -0.08 -0.04 2.28 2.20 1s1iD1 PRO 28 HB3 0.01 0.02 0.10 -0.04 2.02 2.10 1s1iD1 PRO 28 HG2 -0.04 -0.03 0.05 -0.04 2.03 1.97 1s1iD1 PRO 28 HG3 0.05 0.02 0.06 -0.04 2.03 2.11 1s1iD1 PRO 28 HD2 -0.16 0.15 0.24 -0.04 3.68 3.87 1s1iD1 PRO 28 HD3 -0.05 0.15 0.12 -0.04 3.65 3.83 1s1iD1 ILE 29 H -0.08 0.04 -0.21 -0.55 8.25 7.45 1s1iD1 ILE 29 HA -0.06 -0.12 0.23 -0.75 4.18 3.47 1s1iD1 ILE 29 HB -0.01 0.26 0.51 -0.04 1.89 2.60 1s1iD1 ILE 29 HG12 -0.06 -0.17 -0.29 -0.04 1.49 0.93 1s1iD1 ILE 29 HG13 -0.05 0.14 -0.95 -0.04 1.21 0.30 1s1iD1 ILE 29 HG23 -0.01 -0.04 -0.14 -0.04 0.93 0.70 1s1iD1 ILE 29 HD13 -0.01 0.03 -0.08 -0.04 0.88 0.78 1s1iD1 ARG 30 H -0.04 0.22 -0.01 -0.55 8.46 8.08 1s1iD1 ARG 30 HA 0.00 0.35 0.90 -0.75 4.34 4.84 1s1iD1 ARG 30 HB2 0.00 0.04 0.08 -0.04 1.90 1.99 1s1iD1 ARG 30 HB3 -0.00 -0.44 0.05 -0.04 1.80 1.36 1s1iD1 ARG 30 HG2 0.02 0.13 -0.26 -0.04 1.67 1.51 1s1iD1 ARG 30 HG3 0.03 -0.00 -0.04 -0.04 1.67 1.62 1s1iD1 ARG 30 HD2 0.01 0.03 0.02 -0.04 3.22 3.24 1s1iD1 ARG 30 HD3 0.01 -0.17 0.08 -0.04 3.22 3.09 1s1iD1 PRO 31 HA 0.02 0.24 0.66 -0.51 4.44 4.85 1s1iD1 PRO 31 HB2 0.08 0.06 -0.12 -0.04 2.28 2.27 1s1iD1 PRO 31 HB3 0.06 0.10 -0.07 -0.04 2.02 2.07 1s1iD1 PRO 31 HG2 0.04 0.02 0.02 -0.04 2.03 2.08 1s1iD1 PRO 31 HG3 0.04 0.09 -0.05 -0.04 2.03 2.08 1s1iD1 PRO 31 HD2 0.02 0.25 -0.00 -0.04 3.68 3.91 1s1iD1 PRO 31 HD3 0.01 0.16 -0.33 -0.04 3.65 3.45 1s1iD1 ASP 32 H 0.01 0.14 -0.11 -0.55 8.40 7.90 1s1iD1 ASP 32 HA -0.06 0.15 0.39 -0.75 4.63 4.37 1s1iD1 ASP 32 HB2 -0.05 -0.07 0.08 -0.04 2.71 2.62 1s1iD1 ASP 32 HB3 -0.11 0.05 -0.01 -0.04 2.70 2.60 1s1iD1 ILE 33 H -0.04 0.05 -0.19 -0.55 8.25 7.52 1s1iD1 ILE 33 HA -0.08 0.06 0.24 -0.75 4.18 3.65 1s1iD1 ILE 33 HB 0.01 0.04 0.02 -0.04 1.89 1.92 1s1iD1 ILE 33 HG12 0.06 0.03 -0.05 -0.04 1.49 1.49 1s1iD1 ILE 33 HG13 -0.01 0.02 -0.03 -0.04 1.21 1.15 1s1iD1 ILE 33 HG23 0.04 0.02 -0.16 -0.04 0.93 0.79 1s1iD1 ILE 33 HD13 -0.00 -0.04 0.00 -0.04 0.88 0.80 1s1iD1 VAL 34 H -0.02 0.29 -0.40 -0.55 8.24 7.56 1s1iD1 VAL 34 HA -0.03 0.10 0.32 -0.75 4.13 3.76 1s1iD1 VAL 34 HB -0.24 0.16 0.06 -0.04 2.12 2.07 1s1iD1 VAL 34 HG13 -0.08 0.07 -0.04 -0.04 0.97 0.88 1s1iD1 VAL 34 HG23 0.02 -0.06 0.11 -0.04 0.95 0.98 1s1iD1 HIS 35 H 0.10 0.50 -0.40 -0.55 8.41 8.07 1s1iD1 HIS 35 HA 0.68 -0.00 0.07 -0.75 4.63 4.63 1s1iD1 HIS 35 HB2 0.10 -0.07 0.08 -0.04 3.26 3.34 1s1iD1 HIS 35 HB3 0.10 0.11 0.11 -0.04 3.20 3.49 1s1iD1 HIS 35 HD2 0.03 -0.05 -0.03 -0.04 6.97 6.88 1s1iD1 HIS 35 HE1 0.01 -0.05 -0.03 -0.04 7.75 7.64 1s1iD1 THR 36 H -0.15 0.40 -0.18 -0.55 8.28 7.81 1s1iD1 THR 36 HA 0.18 -0.01 0.48 -0.75 4.39 4.28 1s1iD1 THR 36 HB -0.01 0.11 0.19 -0.04 4.32 4.56 1s1iD1 THR 36 HG23 0.03 -0.04 0.02 -0.04 1.22 1.19 1s1iD1 VAL 37 H 0.14 0.56 -0.04 -0.55 8.24 8.35 1s1iD1 VAL 37 HA 0.13 0.06 1.18 -0.75 4.13 4.74 1s1iD1 VAL 37 HB 0.09 -0.07 0.10 -0.04 2.12 2.20 1s1iD1 VAL 37 HG13 0.04 -0.01 0.05 -0.04 0.97 1.01 1s1iD1 VAL 37 HG23 0.06 0.04 0.25 -0.04 0.95 1.27 1s1iD1 PHE 38 H 0.12 -0.04 0.32 -0.55 8.34 8.19 1s1iD1 PHE 38 HA 0.02 -0.06 0.32 -0.75 4.62 4.15 1s1iD1 PHE 38 HB2 0.02 -0.10 0.11 -0.04 3.15 3.14 1s1iD1 PHE 38 HB3 0.02 0.19 0.32 -0.04 3.06 3.55 1s1iD1 PHE 38 HD2 0.03 -0.11 -0.71 -0.04 7.28 6.44 1s1iD1 PHE 38 HE2 0.05 -0.05 -0.22 -0.04 7.38 7.12 1s1iD1 PHE 38 HZ 0.01 -0.26 0.07 -0.04 7.32 7.10 1s1iD1 THR 39 H -0.41 0.55 0.02 -0.55 8.28 7.89 1s1iD1 THR 39 HA -0.46 0.11 0.69 -0.75 4.39 3.98 1s1iD1 THR 39 HB -0.35 0.16 0.23 -0.04 4.32 4.32 1s1iD1 THR 39 HG23 0.02 0.02 0.12 -0.04 1.22 1.34 1s1iD1 SER 40 H -0.02 0.48 0.32 -0.55 8.46 8.69 1s1iD1 SER 40 HA 0.00 0.08 0.51 -0.75 4.49 4.33 1s1iD1 SER 40 HB2 0.03 0.22 0.27 -0.04 3.95 4.44 1s1iD1 SER 40 HB3 0.03 -0.08 0.15 -0.04 3.93 3.99 1s1iD1 VAL 41 H 0.01 -0.13 -0.31 -0.55 8.24 7.26 1s1iD1 VAL 41 HA 0.03 0.02 0.20 -0.75 4.13 3.62 1s1iD1 VAL 41 HB 0.06 0.24 0.14 -0.04 2.12 2.51 1s1iD1 VAL 41 HG13 0.05 0.01 -0.05 -0.04 0.97 0.93 1s1iD1 VAL 41 HG23 0.10 -0.05 0.01 -0.04 0.95 0.97 1s1iD1 ASN 42 H -0.09 0.32 -0.50 -0.55 8.53 7.71 1s1iD1 ASN 42 HA -0.04 0.02 0.23 -0.75 4.76 4.22 1s1iD1 ASN 42 HB2 -0.13 0.03 0.16 -0.04 2.88 2.90 1s1iD1 ASN 42 HB3 -0.11 0.17 0.13 -0.04 2.79 2.94 1s1iD1 ASN 42 HD21 -0.08 -0.05 -0.04 -0.04 7.03 6.82 1s1iD1 ASN 42 HD22 -0.10 -0.00 -0.00 -0.04 7.74 7.60 1s1iD1 LYS 43 H -0.02 0.31 -0.38 -0.55 8.42 7.77 1s1iD1 LYS 43 HA -0.01 -0.07 0.32 -0.75 4.32 3.81 1s1iD1 LYS 43 HB2 0.03 -0.03 0.23 -0.04 1.87 2.05 1s1iD1 LYS 43 HB3 0.06 0.10 0.09 -0.04 1.79 2.00 1s1iD1 LYS 43 HG2 0.14 -0.02 0.12 -0.04 1.46 1.65 1s1iD1 LYS 43 HG3 0.22 -0.04 0.07 -0.04 1.46 1.66 1s1iD1 LYS 43 HD2 0.05 -0.03 0.09 -0.04 1.69 1.76 1s1iD1 LYS 43 HD3 0.04 0.01 0.07 -0.04 1.68 1.76 1s1iD1 LYS 43 HE2 0.37 -0.01 0.06 -0.04 2.99 3.37 1s1iD1 LYS 43 HE3 0.15 -0.04 0.04 -0.04 2.99 3.10 1s1iD1 ASN 44 H 0.03 0.34 -0.32 -0.55 8.53 8.03 1s1iD1 ASN 44 HA 0.07 0.06 0.46 -0.75 4.76 4.60 1s1iD1 ASN 44 HB2 0.05 -0.15 0.00 -0.04 2.88 2.75 1s1iD1 ASN 44 HB3 0.03 0.05 0.21 -0.04 2.79 3.04 1s1iD1 ASN 44 HD21 0.05 -0.04 0.00 -0.04 7.03 7.00 1s1iD1 ASN 44 HD22 0.04 -0.06 0.03 -0.04 7.74 7.71 1s1iD1 LYS 45 H -0.03 0.06 0.25 -0.55 8.42 8.15 1s1iD1 LYS 45 HA -0.02 -0.01 0.47 -0.75 4.32 4.01 1s1iD1 LYS 45 HB2 -0.03 0.17 -0.23 -0.04 1.87 1.74 1s1iD1 LYS 45 HB3 -0.06 0.03 -0.05 -0.04 1.79 1.67 1s1iD1 LYS 45 HG2 -0.04 -0.05 -0.00 -0.04 1.46 1.33 1s1iD1 LYS 45 HG3 -0.04 -0.11 0.05 -0.04 1.46 1.32 1s1iD1 LYS 45 HD2 -0.01 -0.01 0.13 -0.04 1.69 1.77 1s1iD1 LYS 45 HD3 -0.00 0.07 0.06 -0.04 1.68 1.77 1s1iD1 LYS 45 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1s1iD1 LYS 45 HE3 -0.01 -0.06 0.03 -0.04 2.99 2.90 1s1iD1 ARG 46 H -0.11 0.33 0.32 -0.55 8.46 8.44 1s1iD1 ARG 46 HA -0.21 -0.03 0.44 -0.75 4.34 3.79 1s1iD1 ARG 46 HB2 -0.56 0.02 0.18 -0.04 1.90 1.50 1s1iD1 ARG 46 HB3 -0.57 -0.03 0.15 -0.04 1.80 1.31 1s1iD1 ARG 46 HG2 -0.16 0.15 0.21 -0.04 1.67 1.83 1s1iD1 ARG 46 HG3 -0.29 -0.04 0.13 -0.04 1.67 1.43 1s1iD1 ARG 46 HD2 -0.26 -0.06 0.06 -0.04 3.22 2.92 1s1iD1 ARG 46 HD3 -0.20 -0.03 0.05 -0.04 3.22 3.00 1s1iD1 GLN 47 H -0.22 0.01 0.22 -0.55 8.47 7.93 1s1iD1 GLN 47 HA -0.08 0.15 0.58 -0.75 4.36 4.26 1s1iD1 GLN 47 HB2 -0.03 -0.02 0.17 -0.04 2.15 2.24 1s1iD1 GLN 47 HB3 -0.06 0.05 0.13 -0.04 2.02 2.09 1s1iD1 GLN 47 HG2 -0.07 -0.01 0.01 -0.04 2.40 2.29 1s1iD1 GLN 47 HG3 -0.13 -0.02 0.10 -0.04 2.39 2.30 1s1iD1 GLN 47 HE21 -0.21 -0.02 -0.15 -0.04 6.97 6.55 1s1iD1 GLN 47 HE22 -0.26 -0.04 0.06 -0.04 7.69 7.40 1s1iD1 ALA 48 H 0.03 0.15 0.21 -0.55 8.40 8.24 1s1iD1 ALA 48 HA 0.10 0.23 1.00 -0.75 4.34 4.91 1s1iD1 ALA 48 HB3 0.20 0.00 0.08 -0.04 1.41 1.65 1s1iD1 TYR 49 H -0.12 0.46 0.26 -0.55 8.29 8.34 1s1iD1 TYR 49 HA 0.05 0.11 0.67 -0.75 4.56 4.64 1s1iD1 TYR 49 HB2 0.02 0.00 0.07 -0.04 3.06 3.11 1s1iD1 TYR 49 HB3 -0.01 0.03 -0.18 -0.04 2.98 2.77 1s1iD1 TYR 49 HD2 -0.00 0.02 -0.21 -0.04 7.15 6.91 1s1iD1 TYR 49 HE2 0.12 0.03 -0.10 -0.04 6.85 6.86 1s1iD1 ALA 50 H 0.15 0.34 0.17 -0.55 8.40 8.52 1s1iD1 ALA 50 HA -0.26 0.17 0.31 -0.75 4.34 3.79 1s1iD1 ALA 50 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37 1s1iD1 VAL 51 H 0.04 0.53 0.20 -0.55 8.24 8.47 1s1iD1 VAL 51 HA 0.07 0.08 0.83 -0.75 4.13 4.36 1s1iD1 VAL 51 HB 0.14 0.19 0.05 -0.04 2.12 2.46 1s1iD1 VAL 51 HG13 0.18 0.03 0.06 -0.04 0.97 1.20 1s1iD1 VAL 51 HG23 0.05 -0.02 -0.09 -0.04 0.95 0.85 1s1iD1 SER 52 H 0.09 0.08 0.10 -0.55 8.46 8.18 1s1iD1 SER 52 HA 0.06 0.01 0.32 -0.75 4.49 4.13 1s1iD1 SER 52 HB2 0.11 -0.01 -0.10 -0.04 3.95 3.91 1s1iD1 SER 52 HB3 0.06 -0.05 -0.11 -0.04 3.93 3.79 1s1iD1 GLU 53 H 0.04 0.07 0.17 -0.55 8.60 8.33 1s1iD1 GLU 53 HA 0.02 0.18 0.44 -0.75 4.29 4.18 1s1iD1 GLU 53 HB2 -0.02 0.03 0.03 -0.04 2.09 2.10 1s1iD1 GLU 53 HB3 0.05 0.01 0.15 -0.04 1.99 2.15 1s1iD1 GLU 53 HG2 0.02 0.02 0.06 -0.04 2.34 2.39 1s1iD1 GLU 53 HG3 0.02 -0.09 0.16 -0.04 2.34 2.39 1s1iD1 LYS 54 H 0.01 0.04 -0.22 -0.55 8.42 7.69 1s1iD1 LYS 54 HA -0.32 0.32 0.85 -0.75 4.32 4.41 1s1iD1 LYS 54 HB2 -0.08 0.04 -0.05 -0.04 1.87 1.74 1s1iD1 LYS 54 HB3 0.01 -0.04 0.16 -0.04 1.79 1.87 1s1iD1 LYS 54 HG2 0.09 -0.14 -0.14 -0.04 1.46 1.22 1s1iD1 LYS 54 HG3 0.06 0.08 -0.12 -0.04 1.46 1.44 1s1iD1 LYS 54 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1s1iD1 LYS 54 HD3 0.05 -0.03 -0.13 -0.04 1.68 1.53 1s1iD1 LYS 54 HE2 -0.00 0.06 -0.07 -0.04 2.99 2.94 1s1iD1 LYS 54 HE3 -0.03 0.00 -0.04 -0.04 2.99 2.88 1s1iD1 ALA 55 H 0.35 0.58 -0.20 -0.55 8.40 8.58 1s1iD1 ALA 55 HA 0.15 0.10 0.84 -0.75 4.34 4.67 1s1iD1 ALA 55 HB3 0.20 0.01 0.01 -0.04 1.41 1.59 1s1iD1 GLY 56 H 0.08 0.11 0.10 -0.55 8.43 8.18 1s1iD1 GLY 56 HA2 -0.03 0.03 0.32 -0.51 4.01 3.81 1s1iD1 GLY 56 HA3 -0.10 0.04 0.33 -0.51 4.01 3.77 1s1iD1 HIS 57 H 0.10 -0.26 -0.06 -0.55 8.41 7.64 1s1iD1 HIS 57 HA -0.01 0.28 0.63 -0.75 4.63 4.77 1s1iD1 HIS 57 HB2 0.01 -0.13 -0.20 -0.04 3.26 2.91 1s1iD1 HIS 57 HB3 0.00 -0.02 -0.04 -0.04 3.20 3.11 1s1iD1 HIS 57 HD2 -0.01 -0.06 0.03 -0.04 6.97 6.88 1s1iD1 HIS 57 HE1 0.00 0.16 -0.09 -0.04 7.75 7.77 1s1iD1 GLN 58 H 0.09 -0.13 0.06 -0.55 8.47 7.94 1s1iD1 GLN 58 HA 0.05 0.01 0.48 -0.75 4.36 4.14 1s1iD1 GLN 58 HB2 0.03 0.05 0.03 -0.04 2.15 2.23 1s1iD1 GLN 58 HB3 0.05 -0.01 0.13 -0.04 2.02 2.15 1s1iD1 GLN 58 HG2 0.04 -0.22 0.16 -0.04 2.40 2.35 1s1iD1 GLN 58 HG3 0.02 0.16 0.04 -0.04 2.39 2.57 1s1iD1 GLN 58 HE21 0.03 0.01 0.03 -0.04 6.97 7.00 1s1iD1 GLN 58 HE22 0.03 -0.00 0.03 -0.04 7.69 7.71 1s1iD1 THR 59 H 0.03 0.03 0.17 -0.55 8.28 7.95 1s1iD1 THR 59 HA 0.00 0.18 0.37 -0.75 4.39 4.18 1s1iD1 THR 59 HB 0.01 -0.05 0.28 -0.04 4.32 4.52 1s1iD1 THR 59 HG23 0.02 0.10 0.10 -0.04 1.22 1.39 1s1iD1 SER 60 H 0.01 0.15 0.15 -0.55 8.46 8.22 1s1iD1 SER 60 HA 0.01 -0.02 0.27 -0.75 4.49 4.00 1s1iD1 SER 60 HB2 0.01 -0.08 -0.04 -0.04 3.95 3.80 1s1iD1 SER 60 HB3 0.01 0.35 0.39 -0.04 3.93 4.64 1s1iD1 ALA 61 H 0.00 0.02 -0.17 -0.55 8.40 7.70 1s1iD1 ALA 61 HA 0.01 0.64 1.09 -0.75 4.34 5.32 1s1iD1 ALA 61 HB3 -0.00 -0.04 0.01 -0.04 1.41 1.34 1s1iD1 GLU 62 H 0.02 0.21 0.12 -0.55 8.60 8.40 1s1iD1 GLU 62 HA 0.01 0.25 0.91 -0.75 4.29 4.70 1s1iD1 GLU 62 HB2 0.02 -0.02 -0.09 -0.04 2.09 1.96 1s1iD1 GLU 62 HB3 0.02 0.11 -0.05 -0.04 1.99 2.03 1s1iD1 GLU 62 HG2 0.01 -0.04 -0.33 -0.04 2.34 1.94 1s1iD1 GLU 62 HG3 0.01 -0.00 -0.07 -0.04 2.34 2.24 1s1iD1 SER 63 H 0.01 0.29 0.17 -0.55 8.46 8.38 1s1iD1 SER 63 HA 0.03 0.12 1.09 -0.75 4.49 4.97 1s1iD1 SER 63 HB2 -0.01 -0.18 0.25 -0.04 3.95 3.97 1s1iD1 SER 63 HB3 -0.02 0.11 0.10 -0.04 3.93 4.08 1s1iD1 TRP 64 H 0.15 0.18 0.09 -0.55 7.97 7.84 1s1iD1 TRP 64 HA -0.00 0.03 0.59 -0.75 4.62 4.49 1s1iD1 TRP 64 HB2 -0.00 -0.02 0.07 -0.04 3.23 3.23 1s1iD1 TRP 64 HB3 -0.00 -0.04 0.07 -0.04 3.23 3.22 1s1iD1 TRP 64 HD1 -0.00 0.03 0.07 -0.04 7.22 7.27 1s1iD1 TRP 64 HE1 0.00 0.00 -0.12 -0.04 10.20 10.04 1s1iD1 TRP 64 HE3 -0.00 0.00 -0.17 -0.04 7.59 7.38 1s1iD1 TRP 64 HZ2 0.00 0.00 -0.21 -0.04 7.44 7.19 1s1iD1 TRP 64 HZ3 0.00 -0.47 0.02 -0.04 7.13 6.63 1s1iD1 TRP 64 HH2 -0.00 -0.08 -0.05 -0.04 7.19 7.02 1s1iD1 GLY 65 H -0.04 0.04 0.08 -0.55 8.43 7.97 1s1iD1 GLY 65 HA2 -0.15 0.08 0.29 -0.51 4.01 3.71 1s1iD1 GLY 65 HA3 -0.13 -0.03 0.39 -0.51 4.01 3.73 1s1iD1 THR 66 H -0.16 0.02 0.11 -0.55 8.28 7.71 1s1iD1 THR 66 HA -0.20 0.20 0.38 -0.75 4.39 4.01 1s1iD1 THR 66 HB -0.08 -0.01 0.11 -0.04 4.32 4.31 1s1iD1 THR 66 HG23 -0.05 -0.01 -0.13 -0.04 1.22 0.99 1s1iD1 GLY 67 H -0.00 0.24 -0.06 -0.55 8.43 8.06 1s1iD1 GLY 67 HA2 0.10 -0.02 0.29 -0.51 4.01 3.87 1s1iD1 GLY 67 HA3 0.46 0.12 0.69 -0.51 4.01 4.77 1s1iD1 ARG 68 H 0.54 0.14 -0.04 -0.55 8.46 8.54 1s1iD1 ARG 68 HA 0.07 0.03 0.49 -0.75 4.34 4.18 1s1iD1 ARG 68 HB2 0.05 0.01 -0.00 -0.04 1.90 1.92 1s1iD1 ARG 68 HB3 0.05 0.11 -0.08 -0.04 1.80 1.83 1s1iD1 ARG 68 HG2 -0.09 -0.02 0.02 -0.04 1.67 1.54 1s1iD1 ARG 68 HG3 -0.04 0.02 0.01 -0.04 1.67 1.62 1s1iD1 ARG 68 HD2 0.03 -0.03 -0.08 -0.04 3.22 3.09 1s1iD1 ARG 68 HD3 -0.01 -0.00 -0.00 -0.04 3.22 3.17 1s1iD1 ALA 69 H 0.04 0.07 0.17 -0.55 8.40 8.14 1s1iD1 ALA 69 HA 0.03 0.04 0.43 -0.75 4.34 4.09 1s1iD1 ALA 69 HB3 0.02 -0.01 0.12 -0.04 1.41 1.50 1s1iD1 VAL 70 H 0.02 0.35 0.32 -0.55 8.24 8.38 1s1iD1 VAL 70 HA 0.04 0.08 0.55 -0.75 4.13 4.05 1s1iD1 VAL 70 HB 0.08 0.02 0.05 -0.04 2.12 2.22 1s1iD1 VAL 70 HG13 0.15 -0.05 -0.42 -0.04 0.97 0.61 1s1iD1 VAL 70 HG23 0.10 0.05 -0.29 -0.04 0.95 0.77 1s1iD1 ALA 71 H 0.01 0.19 0.11 -0.55 8.40 8.16 1s1iD1 ALA 71 HA -0.02 0.12 0.90 -0.75 4.34 4.59 1s1iD1 ALA 71 HB3 -0.00 0.01 0.03 -0.04 1.41 1.40 1s1iD1 ARG 72 H -0.04 0.06 0.11 -0.55 8.46 8.04 1s1iD1 ARG 72 HA -0.06 0.12 0.37 -0.75 4.34 4.02 1s1iD1 ARG 72 HB2 -0.03 0.00 0.02 -0.04 1.90 1.85 1s1iD1 ARG 72 HB3 -0.04 -0.01 -0.04 -0.04 1.80 1.67 1s1iD1 ARG 72 HG2 -0.08 0.06 -0.04 -0.04 1.67 1.57 1s1iD1 ARG 72 HG3 -0.05 -0.03 0.04 -0.04 1.67 1.59 1s1iD1 ARG 72 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.15 1s1iD1 ARG 72 HD3 -0.04 0.01 -0.03 -0.04 3.22 3.12 1s1iD1 ILE 73 H -0.02 -0.05 0.09 -0.55 8.25 7.72 1s1iD1 ILE 73 HA -0.02 0.30 1.00 -0.75 4.18 4.71 1s1iD1 ILE 73 HB -0.00 -0.27 -0.09 -0.04 1.89 1.49 1s1iD1 ILE 73 HG12 -0.00 0.20 -0.21 -0.04 1.49 1.43 1s1iD1 ILE 73 HG13 0.01 -0.02 -0.06 -0.04 1.21 1.09 1s1iD1 ILE 73 HG23 -0.01 0.08 -0.42 -0.04 0.93 0.53 1s1iD1 ILE 73 HD13 -0.00 0.07 -0.21 -0.04 0.88 0.69 1s1iD1 PRO 74 HA -0.00 -0.16 0.17 -0.51 4.44 3.93 1s1iD1 PRO 74 HB2 -0.00 0.20 -0.63 -0.04 2.28 1.81 1s1iD1 PRO 74 HB3 -0.00 -0.25 0.08 -0.04 2.02 1.81 1s1iD1 PRO 74 HG2 -0.01 0.05 0.10 -0.04 2.03 2.13 1s1iD1 PRO 74 HG3 -0.01 0.01 0.12 -0.04 2.03 2.11 1s1iD1 PRO 74 HD2 -0.02 0.20 0.59 -0.04 3.68 4.40 1s1iD1 PRO 74 HD3 -0.02 0.03 -0.08 -0.04 3.65 3.53 1s1iD1 ARG 75 H 0.02 0.10 0.02 -0.55 8.46 8.04 1s1iD1 ARG 75 HA 0.00 0.66 1.10 -0.75 4.34 5.35 1s1iD1 ARG 75 HB2 0.00 0.03 -0.10 -0.04 1.90 1.80 1s1iD1 ARG 75 HB3 0.02 -0.07 0.20 -0.04 1.80 1.92 1s1iD1 ARG 75 HG2 0.01 -0.22 0.20 -0.04 1.67 1.61 1s1iD1 ARG 75 HG3 0.01 0.02 0.04 -0.04 1.67 1.70 1s1iD1 ARG 75 HD2 0.03 -0.01 0.13 -0.04 3.22 3.34 1s1iD1 ARG 75 HD3 0.02 -0.11 0.03 -0.04 3.22 3.12 1s1iD1 VAL 76 H 0.01 0.20 0.19 -0.55 8.24 8.10 1s1iD1 VAL 76 HA 0.02 0.11 0.77 -0.75 4.13 4.27 1s1iD1 VAL 76 HB 0.02 -0.49 0.16 -0.04 2.12 1.77 1s1iD1 VAL 76 HG13 0.01 -0.00 -0.04 -0.04 0.97 0.90 1s1iD1 VAL 76 HG23 0.04 0.05 -0.12 -0.04 0.95 0.89 1s1iD1 GLY 77 H 0.01 -0.02 0.06 -0.55 8.43 7.94 1s1iD1 GLY 77 HA2 0.01 -0.12 0.43 -0.51 4.01 3.82 1s1iD1 GLY 77 HA3 0.01 0.32 0.79 -0.51 4.01 4.62 1s1iD1 GLY 78 H 0.01 0.06 0.15 -0.55 8.43 8.10 1s1iD1 GLY 78 HA2 0.01 -0.04 0.30 -0.51 4.01 3.77 1s1iD1 GLY 78 HA3 0.01 0.11 0.32 -0.51 4.01 3.93 1s1iD1 GLY 79 H 0.01 -0.15 -0.25 -0.55 8.43 7.49 1s1iD1 GLY 79 HA2 0.01 -0.04 0.24 -0.51 4.01 3.70 1s1iD1 GLY 79 HA3 0.01 0.12 0.49 -0.51 4.01 4.12 1s1iD1 GLY 80 H 0.01 0.07 0.11 -0.55 8.43 8.07 1s1iD1 GLY 80 HA2 0.01 0.07 0.34 -0.51 4.01 3.93 1s1iD1 GLY 80 HA3 0.02 0.00 0.33 -0.51 4.01 3.85 1s1iD1 THR 81 H 0.01 0.30 0.24 -0.55 8.28 8.27 1s1iD1 THR 81 HA -0.00 0.01 0.34 -0.75 4.39 3.98 1s1iD1 THR 81 HB 0.00 0.15 -0.16 -0.04 4.32 4.28 1s1iD1 THR 81 HG23 0.00 0.04 -0.35 -0.04 1.22 0.87 1s1iD1 GLY 82 H -0.03 0.48 0.30 -0.55 8.43 8.63 1s1iD1 GLY 82 HA2 -0.03 0.06 0.40 -0.51 4.01 3.94 1s1iD1 GLY 82 HA3 -0.03 0.12 0.34 -0.51 4.01 3.92 1s1iD1 ARG 83 H -0.06 0.22 -0.02 -0.55 8.46 8.05 1s1iD1 ARG 83 HA -0.14 0.28 1.05 -0.75 4.34 4.78 1s1iD1 ARG 83 HB2 -0.28 0.64 0.15 -0.04 1.90 2.38 1s1iD1 ARG 83 HB3 -0.11 -0.22 -0.25 -0.04 1.80 1.17 1s1iD1 ARG 83 HG2 -0.08 -0.04 0.13 -0.04 1.67 1.64 1s1iD1 ARG 83 HG3 -0.13 0.01 0.06 -0.04 1.67 1.57 1s1iD1 ARG 83 HD2 -0.02 -0.12 -0.16 -0.04 3.22 2.89 1s1iD1 ARG 83 HD3 -0.01 -0.13 -0.85 -0.04 3.22 2.18 1s1iD1 SER 84 H -0.12 0.23 -0.36 -0.55 8.46 7.66 1s1iD1 SER 84 HA -0.10 0.32 1.10 -0.75 4.49 5.05 1s1iD1 SER 84 HB2 -0.06 -0.01 0.12 -0.04 3.95 3.96 1s1iD1 SER 84 HB3 -0.06 0.06 -0.22 -0.04 3.93 3.67 1s1iD1 GLY 85 H -0.19 0.10 -0.29 -0.55 8.43 7.51 1s1iD1 GLY 85 HA2 -0.26 -0.12 0.22 -0.51 4.01 3.34 1s1iD1 GLY 85 HA3 -0.14 0.20 0.50 -0.51 4.01 4.05 1s1iD1 GLN 86 H -0.08 0.33 -0.88 -0.55 8.47 7.30 1s1iD1 GLN 86 HA -0.06 0.11 0.60 -0.75 4.36 4.26 1s1iD1 GLN 86 HB2 -0.04 0.03 0.07 -0.04 2.15 2.17 1s1iD1 GLN 86 HB3 -0.03 -0.03 -0.05 -0.04 2.02 1.86 1s1iD1 GLN 86 HG2 -0.04 0.01 -0.09 -0.04 2.40 2.23 1s1iD1 GLN 86 HG3 -0.03 -0.00 -0.02 -0.04 2.39 2.30 1s1iD1 GLN 86 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.85 1s1iD1 GLN 86 HE22 -0.02 0.01 -0.06 -0.04 7.69 7.57 1s1iD1 GLY 87 H -0.07 0.29 -0.03 -0.55 8.43 8.07 1s1iD1 GLY 87 HA2 -0.05 0.10 0.51 -0.51 4.01 4.07 1s1iD1 GLY 87 HA3 -0.06 -0.02 0.20 -0.51 4.01 3.61 1s1iD1 ALA 88 H -0.04 0.07 -0.07 -0.55 8.40 7.82 1s1iD1 ALA 88 HA -0.13 0.13 0.79 -0.75 4.34 4.38 1s1iD1 ALA 88 HB3 -0.01 -0.04 0.00 -0.04 1.41 1.32 1s1iD1 PHE 89 H -0.03 0.02 0.11 -0.55 8.34 7.88 1s1iD1 PHE 89 HA 0.01 0.15 0.27 -0.75 4.62 4.30 1s1iD1 PHE 89 HB2 0.01 -0.04 0.08 -0.04 3.15 3.15 1s1iD1 PHE 89 HB3 0.01 -0.03 0.04 -0.04 3.06 3.03 1s1iD1 PHE 89 HD2 0.01 0.02 0.05 -0.04 7.28 7.32 1s1iD1 PHE 89 HE2 0.01 0.00 -0.00 -0.04 7.38 7.35 1s1iD1 PHE 89 HZ 0.01 -0.01 -0.00 -0.04 7.32 7.27 1s1iD1 GLY 90 H 0.29 0.09 0.16 -0.55 8.43 8.43 1s1iD1 GLY 90 HA2 0.07 -0.01 0.32 -0.51 4.01 3.88 1s1iD1 GLY 90 HA3 0.08 -0.01 0.56 -0.51 4.01 4.13 1s1iD1 ASN 91 H 0.04 0.05 0.18 -0.55 8.53 8.26 1s1iD1 ASN 91 HA 0.03 0.02 0.32 -0.75 4.76 4.38 1s1iD1 ASN 91 HB2 0.02 -0.02 0.08 -0.04 2.88 2.93 1s1iD1 ASN 91 HB3 0.02 -0.01 0.02 -0.04 2.79 2.78 1s1iD1 ASN 91 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 1s1iD1 ASN 91 HD22 0.02 0.01 0.03 -0.04 7.74 7.75 1s1iD1 MET 92 H 0.04 0.03 -0.26 -0.55 8.47 7.72 1s1iD1 MET 92 HA 0.01 -0.04 0.37 -0.75 4.52 4.10 1s1iD1 MET 92 HB2 0.02 0.21 -0.16 -0.04 2.15 2.18 1s1iD1 MET 92 HB3 -0.01 -0.18 0.04 -0.04 2.03 1.84 1s1iD1 MET 92 HG2 0.01 -0.08 -0.02 -0.04 2.63 2.50 1s1iD1 MET 92 HG3 0.00 -0.05 -0.04 -0.04 2.56 2.42 1s1iD1 MET 92 HE3 -0.00 -0.02 -0.02 -0.04 2.10 2.01 1s1iD1 CYS 93 H -0.00 0.01 0.08 -0.55 8.50 8.04 1s1iD1 CYS 93 HA 0.02 0.21 0.66 -0.75 4.58 4.72 1s1iD1 CYS 93 HB2 0.00 -0.03 -0.02 -0.04 2.97 2.88 1s1iD1 CYS 93 HB3 0.01 -0.03 -0.10 -0.04 2.97 2.81 1s1iD1 ARG 94 H -0.01 0.15 0.10 -0.55 8.46 8.15 1s1iD1 ARG 94 HA -0.06 0.26 0.87 -0.75 4.34 4.65 1s1iD1 ARG 94 HB2 -0.01 0.02 0.06 -0.04 1.90 1.93 1s1iD1 ARG 94 HB3 -0.02 -0.33 0.23 -0.04 1.80 1.64 1s1iD1 ARG 94 HG2 -0.10 0.05 -0.07 -0.04 1.67 1.51 1s1iD1 ARG 94 HG3 -0.03 0.03 -0.21 -0.04 1.67 1.42 1s1iD1 ARG 94 HD2 -0.00 -0.05 0.00 -0.04 3.22 3.13 1s1iD1 ARG 94 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.15 1s1iD1 GLY 95 H -0.01 0.05 0.11 -0.55 8.43 8.03 1s1iD1 GLY 95 HA2 -0.00 -0.09 0.43 -0.51 4.01 3.84 1s1iD1 GLY 95 HA3 -0.03 0.18 0.75 -0.51 4.01 4.41 1s1iD1 GLY 96 H -0.08 0.09 0.14 -0.55 8.43 8.03 1s1iD1 GLY 96 HA2 -0.19 0.13 0.98 -0.51 4.01 4.41 1s1iD1 GLY 96 HA3 -0.31 0.00 0.17 -0.51 4.01 3.37 1s1iD1 ARG 97 H -0.83 0.15 -0.10 -0.55 8.46 7.12 1s1iD1 ARG 97 HA -0.59 0.50 0.87 -0.75 4.34 4.37 1s1iD1 ARG 97 HB2 -0.31 0.15 -0.91 -0.04 1.90 0.79 1s1iD1 ARG 97 HB3 -0.29 -0.15 -0.36 -0.04 1.80 0.96 1s1iD1 ARG 97 HG2 -0.17 -0.13 -0.04 -0.04 1.67 1.29 1s1iD1 ARG 97 HG3 -0.49 0.12 -0.00 -0.04 1.67 1.26 1s1iD1 ARG 97 HD2 -0.17 0.62 -0.03 -0.04 3.22 3.60 1s1iD1 ARG 97 HD3 -0.15 -0.39 -0.44 -0.04 3.22 2.20 1s1iD1 MET 98 H -0.22 0.15 -0.05 -0.55 8.47 7.80 1s1iD1 MET 98 HA 0.01 0.28 0.81 -0.75 4.52 4.86 1s1iD1 MET 98 HB2 -0.00 0.02 0.00 -0.04 2.15 2.13 1s1iD1 MET 98 HB3 0.04 0.03 0.05 -0.04 2.03 2.12 1s1iD1 MET 98 HG2 -0.10 -0.06 0.04 -0.04 2.63 2.47 1s1iD1 MET 98 HG3 -0.07 -0.02 0.11 -0.04 2.56 2.55 1s1iD1 MET 98 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.04 1s1iD1 PHE 99 H -0.23 0.33 0.04 -0.55 8.34 7.93 1s1iD1 PHE 99 HA 0.01 0.07 0.63 -0.75 4.62 4.57 1s1iD1 PHE 99 HB2 0.04 0.02 -0.12 -0.04 3.15 3.05 1s1iD1 PHE 99 HB3 0.03 0.01 0.02 -0.04 3.06 3.08 1s1iD1 PHE 99 HD2 0.03 0.06 0.05 -0.04 7.28 7.38 1s1iD1 PHE 99 HE2 0.01 0.02 -0.03 -0.04 7.38 7.35 1s1iD1 PHE 99 HZ 0.00 -0.05 -0.05 -0.04 7.32 7.18 1s1iD1 ALA 100 H 0.12 0.15 0.10 -0.55 8.40 8.22 1s1iD1 ALA 100 HA 0.08 0.52 1.36 -0.75 4.34 5.55 1s1iD1 ALA 100 HB3 0.01 0.01 -0.06 -0.04 1.41 1.33 1s1iD1 PRO 101 HA 0.02 0.18 0.39 -0.51 4.44 4.52 1s1iD1 PRO 101 HB2 -0.09 0.04 -0.01 -0.04 2.28 2.18 1s1iD1 PRO 101 HB3 -0.05 0.02 0.09 -0.04 2.02 2.05 1s1iD1 PRO 101 HG2 -0.12 0.03 0.04 -0.04 2.03 1.94 1s1iD1 PRO 101 HG3 -0.09 0.04 0.03 -0.04 2.03 1.97 1s1iD1 PRO 101 HD2 -0.03 0.14 0.30 -0.04 3.68 4.05 1s1iD1 PRO 101 HD3 -0.02 0.10 -0.34 -0.04 3.65 3.35 1s1iD1 THR 102 H 0.01 0.20 -0.20 -0.55 8.28 7.75 1s1iD1 THR 102 HA -0.12 0.01 0.26 -0.75 4.39 3.78 1s1iD1 THR 102 HB 0.09 -0.05 -0.01 -0.04 4.32 4.31 1s1iD1 THR 102 HG23 -0.28 -0.02 -0.24 -0.04 1.22 0.63 1s1iD1 LYS 103 H -0.23 0.24 0.04 -0.55 8.42 7.91 1s1iD1 LYS 103 HA -0.06 0.11 0.83 -0.75 4.32 4.45 1s1iD1 LYS 103 HB2 -0.20 -0.12 0.03 -0.04 1.87 1.54 1s1iD1 LYS 103 HB3 -0.09 0.10 0.08 -0.04 1.79 1.84 1s1iD1 LYS 103 HG2 -0.55 0.01 -0.03 -0.04 1.46 0.84 1s1iD1 LYS 103 HG3 -0.31 -0.03 -0.09 -0.04 1.46 0.99 1s1iD1 LYS 103 HD2 -0.48 -0.13 -0.71 -0.04 1.69 0.33 1s1iD1 LYS 103 HD3 -1.22 0.41 -0.14 -0.04 1.68 0.69 1s1iD1 LYS 103 HE2 -0.52 -0.02 -0.06 -0.04 2.99 2.35 1s1iD1 LYS 103 HE3 -0.50 -0.01 -0.03 -0.04 2.99 2.41 1s1iD1 THR 104 H 0.03 0.10 0.04 -0.55 8.28 7.90 1s1iD1 THR 104 HA -0.13 0.37 0.41 -0.75 4.39 4.29 1s1iD1 THR 104 HB -0.01 -0.10 -0.63 -0.04 4.32 3.54 1s1iD1 THR 104 HG23 0.15 -0.00 -0.07 -0.04 1.22 1.26 1s1iD1 TRP 105 H 0.35 0.05 -0.13 -0.55 7.97 7.69 1s1iD1 TRP 105 HA 0.00 -0.00 0.32 -0.75 4.62 4.18 1s1iD1 TRP 105 HB2 -0.02 0.03 0.04 -0.04 3.23 3.25 1s1iD1 TRP 105 HB3 -0.01 -0.01 0.08 -0.04 3.23 3.25 1s1iD1 TRP 105 HD1 -0.03 -0.08 0.05 -0.04 7.22 7.13 1s1iD1 TRP 105 HE1 -0.03 0.02 0.03 -0.04 10.20 10.17 1s1iD1 TRP 105 HE3 -0.03 -0.00 -0.10 -0.04 7.59 7.42 1s1iD1 TRP 105 HZ2 -0.03 0.01 0.01 -0.04 7.44 7.39 1s1iD1 TRP 105 HZ3 -0.03 0.01 -0.04 -0.04 7.13 7.04 1s1iD1 TRP 105 HH2 -0.03 0.00 -0.01 -0.04 7.19 7.12 1s1iD1 ARG 106 H -0.01 0.10 0.42 -0.55 8.46 8.42 1s1iD1 ARG 106 HA -0.39 0.18 0.79 -0.75 4.34 4.17 1s1iD1 ARG 106 HB2 -0.47 -0.04 0.11 -0.04 1.90 1.46 1s1iD1 ARG 106 HB3 -0.46 0.07 -0.18 -0.04 1.80 1.19 1s1iD1 ARG 106 HG2 -0.91 -0.01 -0.01 -0.04 1.67 0.70 1s1iD1 ARG 106 HG3 -0.47 0.10 0.03 -0.04 1.67 1.29 1s1iD1 ARG 106 HD2 -2.03 -0.03 -0.12 -0.04 3.22 1.01 1s1iD1 ARG 106 HD3 -0.47 -0.03 -1.25 -0.04 3.22 1.43 1s1iD1 LYS 107 H 0.06 -0.05 0.16 -0.55 8.42 8.03 1s1iD1 LYS 107 HA 0.09 0.02 0.35 -0.75 4.32 4.02 1s1iD1 LYS 107 HB2 -0.02 0.15 -0.06 -0.04 1.87 1.89 1s1iD1 LYS 107 HB3 0.03 0.02 0.10 -0.04 1.79 1.90 1s1iD1 LYS 107 HG2 0.10 -0.07 -0.18 -0.04 1.46 1.27 1s1iD1 LYS 107 HG3 0.06 0.01 -0.06 -0.04 1.46 1.42 1s1iD1 LYS 107 HD2 0.07 0.03 -0.00 -0.04 1.69 1.75 1s1iD1 LYS 107 HD3 0.10 0.00 0.06 -0.04 1.68 1.80 1s1iD1 LYS 107 HE2 0.10 0.00 -0.03 -0.04 2.99 3.02 1s1iD1 LYS 107 HE3 0.08 0.01 -0.01 -0.04 2.99 3.03 1s1iD1 TRP 108 H 0.27 0.00 -0.03 -0.55 7.97 7.67 1s1iD1 TRP 108 HA -0.01 0.04 0.40 -0.75 4.62 4.29 1s1iD1 TRP 108 HB2 0.01 -0.01 0.10 -0.04 3.23 3.28 1s1iD1 TRP 108 HB3 0.01 0.10 -0.01 -0.04 3.23 3.29 1s1iD1 TRP 108 HD1 -0.02 -0.10 0.08 -0.04 7.22 7.14 1s1iD1 TRP 108 HE1 -0.12 -0.04 0.12 -0.04 10.20 10.12 1s1iD1 TRP 108 HE3 0.01 0.08 0.06 -0.04 7.59 7.69 1s1iD1 TRP 108 HZ2 0.22 -0.05 0.02 -0.04 7.44 7.59 1s1iD1 TRP 108 HZ3 0.01 -0.01 0.05 -0.04 7.13 7.13 1s1iD1 TRP 108 HH2 0.06 -0.04 0.03 -0.04 7.19 7.19 1s1iD1 ASN 109 H 0.14 0.17 0.19 -0.55 8.53 8.48 1s1iD1 ASN 109 HA 0.12 0.12 0.56 -0.75 4.76 4.81 1s1iD1 ASN 109 HB2 0.04 0.10 0.04 -0.04 2.88 3.01 1s1iD1 ASN 109 HB3 0.05 -0.32 0.28 -0.04 2.79 2.75 1s1iD1 ASN 109 HD21 0.07 -0.08 0.02 -0.04 7.03 7.00 1s1iD1 ASN 109 HD22 0.07 -0.06 0.12 -0.04 7.74 7.83 1s1iD1 VAL 110 H 0.04 0.26 0.21 -0.55 8.24 8.20 1s1iD1 VAL 110 HA 0.04 0.21 0.92 -0.75 4.13 4.54 1s1iD1 VAL 110 HB 0.02 -0.04 0.05 -0.04 2.12 2.11 1s1iD1 VAL 110 HG13 0.05 0.00 -0.34 -0.04 0.97 0.64 1s1iD1 VAL 110 HG23 0.01 -0.03 -0.27 -0.04 0.95 0.62 1s1iD1 LYS 111 H 0.01 0.27 0.18 -0.55 8.42 8.32 1s1iD1 LYS 111 HA -0.01 0.22 0.97 -0.75 4.32 4.74 1s1iD1 LYS 111 HB2 -0.01 0.04 -0.00 -0.04 1.87 1.86 1s1iD1 LYS 111 HB3 -0.00 -0.02 0.13 -0.04 1.79 1.86 1s1iD1 LYS 111 HG2 -0.01 -0.02 -0.04 -0.04 1.46 1.35 1s1iD1 LYS 111 HG3 -0.01 -0.02 -0.25 -0.04 1.46 1.13 1s1iD1 LYS 111 HD2 -0.01 0.02 0.09 -0.04 1.69 1.75 1s1iD1 LYS 111 HD3 -0.01 0.03 0.05 -0.04 1.68 1.71 1s1iD1 LYS 111 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 1s1iD1 LYS 111 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1s1iD1 VAL 112 H -0.04 0.35 0.13 -0.55 8.24 8.13 1s1iD1 VAL 112 HA -0.02 0.15 0.73 -0.75 4.13 4.23 1s1iD1 VAL 112 HB -0.01 -0.02 -0.14 -0.04 2.12 1.91 1s1iD1 VAL 112 HG13 -0.10 -0.03 -0.24 -0.04 0.97 0.55 1s1iD1 VAL 112 HG23 -0.02 0.08 0.10 -0.04 0.95 1.08 1s1iD1 ASN 113 H -0.02 0.20 0.11 -0.55 8.53 8.28 1s1iD1 ASN 113 HA -0.03 0.19 0.79 -0.75 4.76 4.96 1s1iD1 ASN 113 HB2 -0.00 0.10 0.08 -0.04 2.88 3.01 1s1iD1 ASN 113 HB3 0.00 -0.27 0.01 -0.04 2.79 2.48 1s1iD1 ASN 113 HD21 0.05 0.04 0.06 -0.04 7.03 7.13 1s1iD1 ASN 113 HD22 0.02 0.07 0.03 -0.04 7.74 7.82 1s1iD1 HIS 114 H 0.15 0.15 0.10 -0.55 8.41 8.27 1s1iD1 HIS 114 HA 0.02 0.18 0.47 -0.75 4.63 4.54 1s1iD1 HIS 114 HB2 0.01 -0.05 0.11 -0.04 3.26 3.29 1s1iD1 HIS 114 HB3 0.02 0.05 -0.01 -0.04 3.20 3.21 1s1iD1 HIS 114 HD2 0.01 -0.04 0.07 -0.04 6.97 6.96 1s1iD1 HIS 114 HE1 0.02 0.03 -0.02 -0.04 7.75 7.74 1s1iD1 ASN 115 H 0.09 0.06 -0.07 -0.55 8.53 8.06 1s1iD1 ASN 115 HA 0.07 0.16 0.24 -0.75 4.76 4.48 1s1iD1 ASN 115 HB2 -0.02 -0.05 0.04 -0.04 2.88 2.80 1s1iD1 ASN 115 HB3 -0.10 0.06 -0.07 -0.04 2.79 2.65 1s1iD1 ASN 115 HD21 -0.02 0.03 -0.00 -0.04 7.03 7.00 1s1iD1 ASN 115 HD22 -0.05 0.01 -0.01 -0.04 7.74 7.65 1s1iD1 GLU 116 H 0.01 -0.01 -0.40 -0.55 8.60 7.65 1s1iD1 GLU 116 HA 0.05 0.12 0.50 -0.75 4.29 4.21 1s1iD1 GLU 116 HB2 -0.00 -0.12 0.16 -0.04 2.09 2.09 1s1iD1 GLU 116 HB3 0.01 0.07 0.17 -0.04 1.99 2.20 1s1iD1 GLU 116 HG2 -0.02 0.03 0.01 -0.04 2.34 2.32 1s1iD1 GLU 116 HG3 -0.02 0.05 -0.04 -0.04 2.34 2.28 1s1iD1 LYS 117 H 0.08 0.43 -0.90 -0.55 8.42 7.48 1s1iD1 LYS 117 HA 0.04 0.15 0.67 -0.75 4.32 4.42 1s1iD1 LYS 117 HB2 -0.01 0.18 -0.04 -0.04 1.87 1.95 1s1iD1 LYS 117 HB3 0.04 0.24 0.17 -0.04 1.79 2.21 1s1iD1 LYS 117 HG2 0.02 -0.04 -0.00 -0.04 1.46 1.39 1s1iD1 LYS 117 HG3 0.04 0.01 -0.21 -0.04 1.46 1.25 1s1iD1 LYS 117 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.63 1s1iD1 LYS 117 HD3 0.04 0.05 0.04 -0.04 1.68 1.78 1s1iD1 LYS 117 HE2 -0.00 0.08 0.05 -0.04 2.99 3.08 1s1iD1 LYS 117 HE3 -0.03 -0.02 -0.06 -0.04 2.99 2.84 1s1iD1 ARG 118 H 0.07 0.45 0.08 -0.55 8.46 8.52 1s1iD1 ARG 118 HA 0.04 0.23 0.63 -0.75 4.34 4.48 1s1iD1 ARG 118 HB2 0.04 0.01 0.15 -0.04 1.90 2.06 1s1iD1 ARG 118 HB3 0.05 0.02 0.07 -0.04 1.80 1.90 1s1iD1 ARG 118 HG2 0.09 0.06 0.10 -0.04 1.67 1.88 1s1iD1 ARG 118 HG3 0.07 0.01 0.09 -0.04 1.67 1.80 1s1iD1 ARG 118 HD2 0.07 -0.00 0.04 -0.04 3.22 3.29 1s1iD1 ARG 118 HD3 0.09 0.03 0.07 -0.04 3.22 3.37 1s1iD1 TYR 119 H 0.11 -0.07 -0.69 -0.55 8.29 7.10 1s1iD1 TYR 119 HA -0.02 0.18 0.68 -0.75 4.56 4.64 1s1iD1 TYR 119 HB2 -0.00 0.48 0.06 -0.04 3.06 3.55 1s1iD1 TYR 119 HB3 -0.02 -0.09 -0.07 -0.04 2.98 2.76 1s1iD1 TYR 119 HD2 -0.01 0.03 0.01 -0.04 7.15 7.13 1s1iD1 TYR 119 HE2 -0.02 -0.01 0.01 -0.04 6.85 6.79 1s1iD1 ALA 120 H 0.07 0.06 -0.06 -0.55 8.40 7.92 1s1iD1 ALA 120 HA -0.06 0.10 0.69 -0.75 4.34 4.32 1s1iD1 ALA 120 HB3 0.00 -0.00 -0.00 -0.04 1.41 1.37 1s1iD1 THR 121 H -0.10 -0.02 -0.33 -0.55 8.28 7.28 1s1iD1 THR 121 HA -0.04 0.11 0.42 -0.75 4.39 4.13 1s1iD1 THR 121 HB -0.02 -0.06 -0.11 -0.04 4.32 4.09 1s1iD1 THR 121 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.05 1s1iD1 ALA 122 H -0.13 0.13 -0.34 -0.55 8.40 7.52 1s1iD1 ALA 122 HA -0.20 0.27 0.68 -0.75 4.34 4.34 1s1iD1 ALA 122 HB3 -0.21 -0.00 0.06 -0.04 1.41 1.22 1s1iD1 SER 123 H -0.16 0.48 -1.04 -0.55 8.46 7.19 1s1iD1 SER 123 HA -0.18 -0.03 0.12 -0.75 4.49 3.65 1s1iD1 SER 123 HB2 -0.18 0.10 0.07 -0.04 3.95 3.91 1s1iD1 SER 123 HB3 -0.11 -0.03 0.13 -0.04 3.93 3.88 1s1iD1 ALA 124 H -0.11 0.14 -0.17 -0.55 8.40 7.71 1s1iD1 ALA 124 HA -0.10 0.15 0.24 -0.75 4.34 3.88 1s1iD1 ALA 124 HB3 -0.09 0.06 0.05 -0.04 1.41 1.39 1s1iD1 ILE 125 H -0.06 0.36 -0.10 -0.55 8.25 7.90 1s1iD1 ILE 125 HA -0.05 0.09 0.45 -0.75 4.18 3.92 1s1iD1 ILE 125 HB -0.20 -0.01 -0.01 -0.04 1.89 1.62 1s1iD1 ILE 125 HG12 -0.07 0.39 0.15 -0.04 1.49 1.92 1s1iD1 ILE 125 HG13 -0.30 -0.08 0.05 -0.04 1.21 0.84 1s1iD1 ILE 125 HG23 0.35 0.00 0.01 -0.04 0.93 1.25 1s1iD1 ILE 125 HD13 -0.06 -0.03 0.00 -0.04 0.88 0.74 1s1iD1 ALA 126 H -0.40 0.15 -0.30 -0.55 8.40 7.31 1s1iD1 ALA 126 HA -0.70 -0.12 0.21 -0.75 4.34 2.98 1s1iD1 ALA 126 HB3 -0.24 0.01 -0.34 -0.04 1.41 0.80 1s1iD1 ALA 127 H -0.12 0.05 -0.20 -0.55 8.40 7.58 1s1iD1 ALA 127 HA -0.00 0.20 0.52 -0.75 4.34 4.31 1s1iD1 ALA 127 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.43 1s1iD1 THR 128 H 0.08 0.38 -0.98 -0.55 8.28 7.21 1s1iD1 THR 128 HA 0.05 0.22 0.34 -0.75 4.39 4.25 1s1iD1 THR 128 HB 0.58 -0.24 0.12 -0.04 4.32 4.73 1s1iD1 THR 128 HG23 0.34 0.06 -0.03 -0.04 1.22 1.55 1s1iD1 ALA 129 H 0.47 0.08 0.04 -0.55 8.40 8.45 1s1iD1 ALA 129 HA 0.05 0.07 0.33 -0.75 4.34 4.03 1s1iD1 ALA 129 HB3 0.05 0.00 0.12 -0.04 1.41 1.54 1s1iD1 VAL 130 H 0.04 0.64 0.44 -0.55 8.24 8.81 1s1iD1 VAL 130 HA 0.05 0.04 0.35 -0.75 4.13 3.81 1s1iD1 VAL 130 HB 0.04 0.10 -0.03 -0.04 2.12 2.19 1s1iD1 VAL 130 HG13 0.03 0.10 -0.51 -0.04 0.97 0.55 1s1iD1 VAL 130 HG23 0.03 -0.15 0.12 -0.04 0.95 0.91 1s1iD1 ALA 131 H 0.04 -0.07 0.08 -0.55 8.40 7.90 1s1iD1 ALA 131 HA 0.07 0.40 1.17 -0.75 4.34 5.22 1s1iD1 ALA 131 HB3 0.05 -0.01 0.04 -0.04 1.41 1.45 1s1iD1 SER 132 H 0.05 0.04 0.17 -0.55 8.46 8.17 1s1iD1 SER 132 HA 0.06 0.23 0.50 -0.75 4.49 4.52 1s1iD1 SER 132 HB2 0.04 0.07 0.06 -0.04 3.95 4.08 1s1iD1 SER 132 HB3 0.04 0.00 0.16 -0.04 3.93 4.08 1s1iD1 LEU 133 H 0.04 0.01 -0.14 -0.55 8.37 7.73 1s1iD1 LEU 133 HA 0.05 0.19 0.42 -0.75 4.35 4.25 1s1iD1 LEU 133 HB2 0.03 -0.02 0.05 -0.04 1.64 1.66 1s1iD1 LEU 133 HB3 0.03 0.01 0.16 -0.04 1.64 1.79 1s1iD1 LEU 133 HG 0.03 0.01 -0.00 -0.04 1.64 1.65 1s1iD1 LEU 133 HD13 0.05 0.02 -0.03 -0.04 0.93 0.92 1s1iD1 LEU 133 HD23 0.03 -0.01 0.02 -0.04 0.89 0.90 1s1iD1 VAL 134 H 0.08 0.61 -1.05 -0.55 8.24 7.33 1s1iD1 VAL 134 HA -0.03 0.29 0.62 -0.75 4.13 4.25 1s1iD1 VAL 134 HB 0.12 0.13 0.13 -0.04 2.12 2.46 1s1iD1 VAL 134 HG13 -0.41 0.01 -0.18 -0.04 0.97 0.35 1s1iD1 VAL 134 HG23 0.03 -0.07 -0.53 -0.04 0.95 0.34 1s1iD1 LEU 135 H 0.23 0.35 0.14 -0.55 8.37 8.55 1s1iD1 LEU 135 HA 0.38 0.64 0.94 -0.75 4.35 5.56 1s1iD1 LEU 135 HB2 -0.06 -0.02 0.11 -0.04 1.64 1.63 1s1iD1 LEU 135 HB3 -0.05 -0.04 0.14 -0.04 1.64 1.65 1s1iD1 LEU 135 HG 0.05 -0.08 0.27 -0.04 1.64 1.84 1s1iD1 LEU 135 HD13 -0.02 -0.04 0.06 -0.04 0.93 0.89 1s1iD1 LEU 135 HD23 0.18 -0.01 0.16 -0.04 0.89 1.18 1s1iD1 ALA 136 H 0.09 0.59 -0.51 -0.55 8.40 8.02 1s1iD1 ALA 136 HA 0.03 0.00 0.47 -0.75 4.34 4.08 1s1iD1 ALA 136 HB3 0.04 -0.05 -0.02 -0.04 1.41 1.34 1s1iD1 ARG 137 H 0.00 0.06 0.01 -0.55 8.46 7.98 1s1iD1 ARG 137 HA -0.11 0.07 0.89 -0.75 4.34 4.44 1s1iD1 ARG 137 HB2 -0.69 0.03 0.07 -0.04 1.90 1.26 1s1iD1 ARG 137 HB3 -0.28 -0.05 0.11 -0.04 1.80 1.53 1s1iD1 ARG 137 HG2 -0.11 0.22 -0.17 -0.04 1.67 1.57 1s1iD1 ARG 137 HG3 -0.39 0.01 -0.12 -0.04 1.67 1.14 1s1iD1 ARG 137 HD2 0.05 -0.10 -0.22 -0.04 3.22 2.91 1s1iD1 ARG 137 HD3 0.15 -0.01 0.05 -0.04 3.22 3.37 1s1iD1 GLY 138 H -0.07 0.05 0.18 -0.55 8.43 8.05 1s1iD1 GLY 138 HA2 -0.03 -0.01 0.25 -0.51 4.01 3.71 1s1iD1 GLY 138 HA3 -0.03 -0.06 0.27 -0.51 4.01 3.69 1s1iD1 HIS 139 H 0.01 0.06 0.08 -0.55 8.41 8.01 1s1iD1 HIS 139 HA -0.06 -0.00 0.39 -0.75 4.63 4.21 1s1iD1 HIS 139 HB2 0.01 -0.09 0.00 -0.04 3.26 3.14 1s1iD1 HIS 139 HB3 0.02 0.15 -0.25 -0.04 3.20 3.08 1s1iD1 HIS 139 HD2 -0.22 -0.13 -0.26 -0.04 6.97 6.32 1s1iD1 HIS 139 HE1 0.06 -0.05 -0.09 -0.04 7.75 7.63 1s1iD1 ARG 140 H -0.23 0.13 0.12 -0.55 8.46 7.93 1s1iD1 ARG 140 HA -0.54 0.34 1.01 -0.75 4.34 4.40 1s1iD1 ARG 140 HB2 -0.18 0.01 -0.06 -0.04 1.90 1.62 1s1iD1 ARG 140 HB3 -0.18 0.07 -0.11 -0.04 1.80 1.53 1s1iD1 ARG 140 HG2 -0.16 0.04 -0.02 -0.04 1.67 1.49 1s1iD1 ARG 140 HG3 -0.20 -0.22 -0.22 -0.04 1.67 1.00 1s1iD1 ARG 140 HD2 -0.11 -0.02 -0.09 -0.04 3.22 2.95 1s1iD1 ARG 140 HD3 -0.10 0.04 -0.06 -0.04 3.22 3.05 1s1iD1 VAL 141 H -0.33 0.46 0.09 -0.55 8.24 7.92 1s1iD1 VAL 141 HA -0.16 0.01 0.89 -0.75 4.13 4.11 1s1iD1 VAL 141 HB -0.07 -0.12 -0.01 -0.04 2.12 1.88 1s1iD1 VAL 141 HG13 -0.33 -0.04 -0.18 -0.04 0.97 0.38 1s1iD1 VAL 141 HG23 0.24 0.07 -0.16 -0.04 0.95 1.06 1s1iD1 GLU 142 H -0.03 0.17 0.08 -0.55 8.60 8.28 1s1iD1 GLU 142 HA -0.02 0.10 0.47 -0.75 4.29 4.09 1s1iD1 GLU 142 HB2 0.01 0.00 0.08 -0.04 2.09 2.14 1s1iD1 GLU 142 HB3 0.01 -0.00 0.14 -0.04 1.99 2.10 1s1iD1 GLU 142 HG2 0.02 -0.08 0.18 -0.04 2.34 2.42 1s1iD1 GLU 142 HG3 0.02 0.08 -0.06 -0.04 2.34 2.34 1s1iD1 LYS 143 H 0.02 -0.03 -0.17 -0.55 8.42 7.69 1s1iD1 LYS 143 HA 0.04 -0.05 0.27 -0.75 4.32 3.82 1s1iD1 LYS 143 HB2 0.04 0.04 0.16 -0.04 1.87 2.08 1s1iD1 LYS 143 HB3 0.10 0.00 0.11 -0.04 1.79 1.96 1s1iD1 LYS 143 HG2 0.09 0.35 -0.32 -0.04 1.46 1.54 1s1iD1 LYS 143 HG3 0.06 -0.13 -0.01 -0.04 1.46 1.34 1s1iD1 LYS 143 HD2 0.11 -0.00 0.02 -0.04 1.69 1.79 1s1iD1 LYS 143 HD3 0.10 0.01 -0.08 -0.04 1.68 1.67 1s1iD1 LYS 143 HE2 0.04 -0.11 0.04 -0.04 2.99 2.92 1s1iD1 LYS 143 HE3 0.01 0.26 0.17 -0.04 2.99 3.39 1s1iD1 ILE 144 H 0.04 0.10 0.37 -0.55 8.25 8.21 1s1iD1 ILE 144 HA 0.06 0.11 0.66 -0.75 4.18 4.25 1s1iD1 ILE 144 HB 0.03 0.04 0.17 -0.04 1.89 2.08 1s1iD1 ILE 144 HG12 0.04 0.02 0.10 -0.04 1.49 1.61 1s1iD1 ILE 144 HG13 0.03 -0.05 0.04 -0.04 1.21 1.18 1s1iD1 ILE 144 HG23 0.03 -0.02 0.10 -0.04 0.93 1.00 1s1iD1 ILE 144 HD13 0.04 -0.02 -0.21 -0.04 0.88 0.65 1s1iD1 PRO 145 HA 0.05 0.07 0.43 -0.51 4.44 4.47 1s1iD1 PRO 145 HB2 0.07 0.09 0.01 -0.04 2.28 2.41 1s1iD1 PRO 145 HB3 0.05 -0.05 0.15 -0.04 2.02 2.13 1s1iD1 PRO 145 HG2 0.05 0.02 0.06 -0.04 2.03 2.12 1s1iD1 PRO 145 HG3 0.04 0.02 0.03 -0.04 2.03 2.08 1s1iD1 PRO 145 HD2 0.05 0.02 0.17 -0.04 3.68 3.88 1s1iD1 PRO 145 HD3 0.04 0.07 0.12 -0.04 3.65 3.83 1s1iD1 GLU 146 H 0.05 0.02 0.13 -0.55 8.60 8.26 1s1iD1 GLU 146 HA 0.05 0.01 0.31 -0.75 4.29 3.90 1s1iD1 GLU 146 HB2 0.06 -0.05 0.16 -0.04 2.09 2.21 1s1iD1 GLU 146 HB3 0.03 -0.00 0.10 -0.04 1.99 2.07 1s1iD1 GLU 146 HG2 0.02 0.01 0.09 -0.04 2.34 2.42 1s1iD1 GLU 146 HG3 0.03 -0.08 0.13 -0.04 2.34 2.38 1s1iD1 ILE 147 H 0.04 0.13 0.17 -0.55 8.25 8.04 1s1iD1 ILE 147 HA 0.10 0.27 1.30 -0.75 4.18 5.10 1s1iD1 ILE 147 HB 0.09 -0.05 0.22 -0.04 1.89 2.12 1s1iD1 ILE 147 HG12 0.06 -0.02 0.07 -0.04 1.49 1.57 1s1iD1 ILE 147 HG13 0.05 0.11 0.27 -0.04 1.21 1.61 1s1iD1 ILE 147 HG23 0.22 0.06 -0.08 -0.04 0.93 1.08 1s1iD1 ILE 147 HD13 -0.04 -0.03 -0.17 -0.04 0.88 0.59 1s1iD1 PRO 148 HA -0.01 0.03 0.42 -0.51 4.44 4.37 1s1iD1 PRO 148 HB2 -0.09 0.05 -0.04 -0.04 2.28 2.16 1s1iD1 PRO 148 HB3 -0.15 -0.01 0.11 -0.04 2.02 1.93 1s1iD1 PRO 148 HG2 0.02 -0.07 0.07 -0.04 2.03 2.00 1s1iD1 PRO 148 HG3 -0.04 0.06 0.07 -0.04 2.03 2.08 1s1iD1 PRO 148 HD2 0.05 0.27 -0.27 -0.04 3.68 3.70 1s1iD1 PRO 148 HD3 0.01 0.02 -0.06 -0.04 3.65 3.58 1s1iD1 LEU 149 H 0.03 0.03 -0.27 -0.55 8.37 7.61 1s1iD1 LEU 149 HA 0.10 -0.00 0.35 -0.75 4.35 4.04 1s1iD1 LEU 149 HB2 0.01 -0.04 0.07 -0.04 1.64 1.63 1s1iD1 LEU 149 HB3 -0.26 0.68 0.68 -0.04 1.64 2.70 1s1iD1 LEU 149 HG 0.10 -0.07 0.03 -0.04 1.64 1.66 1s1iD1 LEU 149 HD13 0.15 -0.01 0.04 -0.04 0.93 1.06 1s1iD1 LEU 149 HD23 0.40 -0.03 -0.04 -0.04 0.89 1.18 1s1iD1 VAL 150 H 0.11 0.01 0.06 -0.55 8.24 7.86 1s1iD1 VAL 150 HA 0.13 0.33 0.62 -0.75 4.13 4.46 1s1iD1 VAL 150 HB 0.03 -0.01 0.04 -0.04 2.12 2.15 1s1iD1 VAL 150 HG13 0.02 0.00 -0.10 -0.04 0.97 0.85 1s1iD1 VAL 150 HG23 0.08 -0.10 -0.28 -0.04 0.95 0.62 1s1iD1 VAL 151 H 0.05 0.15 0.17 -0.55 8.24 8.06 1s1iD1 VAL 151 HA 0.11 0.17 0.74 -0.75 4.13 4.39 1s1iD1 VAL 151 HB 0.04 0.03 0.16 -0.04 2.12 2.31 1s1iD1 VAL 151 HG13 0.05 -0.20 0.13 -0.04 0.97 0.91 1s1iD1 VAL 151 HG23 0.10 0.09 -0.30 -0.04 0.95 0.79 1s1iD1 SER 152 H 0.03 0.19 0.23 -0.55 8.46 8.37 1s1iD1 SER 152 HA -0.00 0.22 0.94 -0.75 4.49 4.89 1s1iD1 SER 152 HB2 0.02 -0.05 0.13 -0.04 3.95 4.01 1s1iD1 SER 152 HB3 0.01 -0.14 0.26 -0.04 3.93 4.02 1s1iD1 THR 153 H -0.01 0.15 0.22 -0.55 8.28 8.09 1s1iD1 THR 153 HA -0.03 0.04 0.45 -0.75 4.39 4.09 1s1iD1 THR 153 HB -0.01 0.14 0.16 -0.04 4.32 4.57 1s1iD1 THR 153 HG23 0.00 -0.01 0.00 -0.04 1.22 1.18 1s1iD1 ASP 154 H 0.00 0.01 -0.00 -0.55 8.40 7.86 1s1iD1 ASP 154 HA -0.00 0.03 0.54 -0.75 4.63 4.44 1s1iD1 ASP 154 HB2 0.00 0.06 0.13 -0.04 2.71 2.86 1s1iD1 ASP 154 HB3 0.01 -0.00 -0.01 -0.04 2.70 2.65 1s1iD1 LEU 155 H -0.01 0.07 0.11 -0.55 8.37 7.99 1s1iD1 LEU 155 HA -0.01 0.02 0.35 -0.75 4.35 3.95 1s1iD1 LEU 155 HB2 0.01 -0.08 0.13 -0.04 1.64 1.66 1s1iD1 LEU 155 HB3 0.01 0.33 0.36 -0.04 1.64 2.30 1s1iD1 LEU 155 HG 0.03 0.08 0.01 -0.04 1.64 1.72 1s1iD1 LEU 155 HD13 -0.02 0.00 -0.24 -0.04 0.93 0.63 1s1iD1 LEU 155 HD23 -0.05 -0.01 0.09 -0.04 0.89 0.88 1s1iD1 GLU 156 H -0.01 0.28 -0.46 -0.55 8.60 7.87 1s1iD1 GLU 156 HA -0.02 0.12 0.50 -0.75 4.29 4.15 1s1iD1 GLU 156 HB2 -0.00 -0.03 0.09 -0.04 2.09 2.11 1s1iD1 GLU 156 HB3 -0.00 0.16 0.22 -0.04 1.99 2.32 1s1iD1 GLU 156 HG2 -0.01 0.02 -0.17 -0.04 2.34 2.14 1s1iD1 GLU 156 HG3 0.00 -0.06 -0.04 -0.04 2.34 2.20 1s1iD1 SER 157 H -0.01 -0.11 -0.01 -0.55 8.46 7.79 1s1iD1 SER 157 HA -0.01 0.14 0.16 -0.75 4.49 4.02 1s1iD1 SER 157 HB2 -0.00 0.01 0.08 -0.04 3.95 3.99 1s1iD1 SER 157 HB3 -0.01 -0.10 0.06 -0.04 3.93 3.84 1s1iD1 ILE 158 H -0.02 0.01 -0.45 -0.55 8.25 7.23 1s1iD1 ILE 158 HA -0.02 -0.07 0.19 -0.75 4.18 3.53 1s1iD1 ILE 158 HB -0.05 0.18 0.05 -0.04 1.89 2.03 1s1iD1 ILE 158 HG12 -0.02 0.01 0.02 -0.04 1.49 1.46 1s1iD1 ILE 158 HG13 -0.02 -0.28 0.06 -0.04 1.21 0.93 1s1iD1 ILE 158 HG23 -0.03 -0.03 -0.26 -0.04 0.93 0.56 1s1iD1 ILE 158 HD13 -0.02 0.05 0.02 -0.04 0.88 0.89 1s1iD1 GLN 159 H -0.02 0.04 0.24 -0.55 8.47 8.19 1s1iD1 GLN 159 HA -0.02 0.11 0.53 -0.75 4.36 4.23 1s1iD1 GLN 159 HB2 -0.01 -0.00 0.06 -0.04 2.15 2.15 1s1iD1 GLN 159 HB3 -0.01 0.06 0.16 -0.04 2.02 2.19 1s1iD1 GLN 159 HG2 -0.01 -0.06 0.16 -0.04 2.40 2.45 1s1iD1 GLN 159 HG3 -0.01 0.00 0.01 -0.04 2.39 2.34 1s1iD1 GLN 159 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 1s1iD1 GLN 159 HE22 -0.01 -0.03 0.02 -0.04 7.69 7.63 1s1iD1 LYS 160 H -0.02 0.09 0.04 -0.55 8.42 7.97 1s1iD1 LYS 160 HA -0.03 0.29 1.05 -0.75 4.32 4.88 1s1iD1 LYS 160 HB2 -0.02 0.17 -0.01 -0.04 1.87 1.97 1s1iD1 LYS 160 HB3 -0.02 0.05 -0.06 -0.04 1.79 1.73 1s1iD1 LYS 160 HG2 -0.01 0.07 -0.03 -0.04 1.46 1.45 1s1iD1 LYS 160 HG3 -0.01 -0.08 0.05 -0.04 1.46 1.37 1s1iD1 LYS 160 HD2 -0.01 0.05 -0.03 -0.04 1.69 1.66 1s1iD1 LYS 160 HD3 -0.02 -0.08 0.09 -0.04 1.68 1.62 1s1iD1 LYS 160 HE2 -0.01 -0.20 -0.27 -0.04 2.99 2.47 1s1iD1 LYS 160 HE3 -0.02 0.05 -1.43 -0.04 2.99 1.56 1s1iD1 THR 161 H -0.03 0.24 0.17 -0.55 8.28 8.12 1s1iD1 THR 161 HA -0.04 -0.01 0.59 -0.75 4.39 4.17 1s1iD1 THR 161 HB -0.03 0.04 -0.06 -0.04 4.32 4.24 1s1iD1 THR 161 HG23 -0.06 0.11 -0.23 -0.04 1.22 1.01 1s1iD1 LYS 162 H -0.02 -0.17 0.07 -0.55 8.42 7.75 1s1iD1 LYS 162 HA -0.01 0.15 0.35 -0.75 4.32 4.06 1s1iD1 LYS 162 HB2 -0.01 0.32 0.45 -0.04 1.87 2.59 1s1iD1 LYS 162 HB3 -0.01 -0.10 -0.24 -0.04 1.79 1.40 1s1iD1 LYS 162 HG2 -0.01 0.03 -0.05 -0.04 1.46 1.39 1s1iD1 LYS 162 HG3 -0.01 -0.03 -0.16 -0.04 1.46 1.22 1s1iD1 LYS 162 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 1s1iD1 LYS 162 HD3 -0.00 -0.04 0.05 -0.04 1.68 1.65 1s1iD1 LYS 162 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 1s1iD1 LYS 162 HE3 -0.01 0.06 0.04 -0.04 2.99 3.04 1s1iD1 GLU 163 H -0.02 0.35 -0.26 -0.55 8.60 8.13 1s1iD1 GLU 163 HA -0.01 0.12 0.58 -0.75 4.29 4.22 1s1iD1 GLU 163 HB2 -0.02 0.32 0.07 -0.04 2.09 2.42 1s1iD1 GLU 163 HB3 -0.02 0.00 0.04 -0.04 1.99 1.97 1s1iD1 GLU 163 HG2 -0.01 0.02 -0.05 -0.04 2.34 2.26 1s1iD1 GLU 163 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 1s1iD1 ALA 164 H -0.03 -0.08 0.12 -0.55 8.40 7.87 1s1iD1 ALA 164 HA -0.03 0.23 0.73 -0.75 4.34 4.51 1s1iD1 ALA 164 HB3 -0.08 0.07 0.01 -0.04 1.41 1.36 1s1iD1 VAL 165 H -0.01 -0.39 -0.38 -0.55 8.24 6.92 1s1iD1 VAL 165 HA 0.03 0.09 0.16 -0.75 4.13 3.66 1s1iD1 VAL 165 HB -0.00 0.40 0.17 -0.04 2.12 2.66 1s1iD1 VAL 165 HG13 0.01 0.00 -0.13 -0.04 0.97 0.82 1s1iD1 VAL 165 HG23 0.01 -0.06 -0.01 -0.04 0.95 0.85 1s1iD1 ALA 166 H -0.01 0.13 -0.24 -0.55 8.40 7.74 1s1iD1 ALA 166 HA -0.03 0.04 0.48 -0.75 4.34 4.08 1s1iD1 ALA 166 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1s1iD1 ALA 167 H -0.00 0.30 -0.51 -0.55 8.40 7.64 1s1iD1 ALA 167 HA -0.01 0.14 0.74 -0.75 4.34 4.46 1s1iD1 ALA 167 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 1s1iD1 LEU 168 H -0.01 0.02 -0.31 -0.55 8.37 7.53 1s1iD1 LEU 168 HA 0.06 0.09 0.29 -0.75 4.35 4.04 1s1iD1 LEU 168 HB2 0.13 0.00 0.15 -0.04 1.64 1.88 1s1iD1 LEU 168 HB3 0.10 0.07 0.07 -0.04 1.64 1.85 1s1iD1 LEU 168 HG 0.03 0.11 -0.18 -0.04 1.64 1.56 1s1iD1 LEU 168 HD13 0.09 -0.06 0.00 -0.04 0.93 0.92 1s1iD1 LEU 168 HD23 0.07 -0.06 -0.21 -0.04 0.89 0.65 1s1iD1 LYS 169 H -0.05 0.53 0.00 -0.55 8.42 8.35 1s1iD1 LYS 169 HA -0.54 0.02 0.25 -0.75 4.32 3.29 1s1iD1 LYS 169 HB2 -0.30 -0.05 0.06 -0.04 1.87 1.54 1s1iD1 LYS 169 HB3 -0.24 0.04 0.13 -0.04 1.79 1.67 1s1iD1 LYS 169 HG2 -0.07 0.35 0.37 -0.04 1.46 2.06 1s1iD1 LYS 169 HG3 -0.09 -0.02 0.06 -0.04 1.46 1.37 1s1iD1 LYS 169 HD2 -0.09 -0.05 -0.00 -0.04 1.69 1.51 1s1iD1 LYS 169 HD3 -0.08 -0.02 0.04 -0.04 1.68 1.58 1s1iD1 LYS 169 HE2 -0.04 -0.05 0.11 -0.04 2.99 2.97 1s1iD1 LYS 169 HE3 -0.04 0.01 0.04 -0.04 2.99 2.95 1s1iD1 ALA 170 H -0.06 0.43 0.03 -0.55 8.40 8.26 1s1iD1 ALA 170 HA -0.05 0.14 0.83 -0.75 4.34 4.50 1s1iD1 ALA 170 HB3 -0.03 -0.00 0.13 -0.04 1.41 1.47 1s1iD1 VAL 171 H -0.04 0.28 -0.08 -0.55 8.24 7.85 1s1iD1 VAL 171 HA -0.14 0.07 0.29 -0.75 4.13 3.60 1s1iD1 VAL 171 HB -0.05 -0.00 0.11 -0.04 2.12 2.13 1s1iD1 VAL 171 HG13 -0.04 0.05 0.00 -0.04 0.97 0.94 1s1iD1 VAL 171 HG23 0.02 -0.19 -0.06 -0.04 0.95 0.67 1s1iD1 GLY 172 H -0.01 0.59 -0.07 -0.55 8.43 8.40 1s1iD1 GLY 172 HA2 0.03 0.10 0.46 -0.51 4.01 4.10 1s1iD1 GLY 172 HA3 0.02 0.07 0.79 -0.51 4.01 4.37 1s1iD1 ALA 173 H -0.02 0.20 -0.39 -0.55 8.40 7.65 1s1iD1 ALA 173 HA -0.18 -0.06 0.71 -0.75 4.34 4.06 1s1iD1 ALA 173 HB3 -0.46 0.05 0.06 -0.04 1.41 1.02 1s1iD1 HIS 174 H -0.23 -0.27 0.47 -0.55 8.41 7.83 1s1iD1 HIS 174 HA -0.05 0.07 0.40 -0.75 4.63 4.30 1s1iD1 HIS 174 HB2 -0.02 -0.04 -0.15 -0.04 3.26 3.01 1s1iD1 HIS 174 HB3 -0.04 0.44 -1.21 -0.04 3.20 2.35 1s1iD1 HIS 174 HD2 -0.02 -0.02 -0.16 -0.04 6.97 6.71 1s1iD1 HIS 174 HE1 -0.04 -0.00 0.00 -0.04 7.75 7.67 1s1iD1 SER 175 H -0.53 0.20 0.38 -0.55 8.46 7.97 1s1iD1 SER 175 HA -0.75 0.13 0.63 -0.75 4.49 3.75 1s1iD1 SER 175 HB2 -0.30 0.04 0.16 -0.04 3.95 3.80 1s1iD1 SER 175 HB3 -0.26 0.18 0.10 -0.04 3.93 3.91 1s1iD1 ASP 176 H -0.28 -0.17 0.15 -0.55 8.40 7.55 1s1iD1 ASP 176 HA -0.15 0.06 0.46 -0.75 4.63 4.25 1s1iD1 ASP 176 HB2 -0.19 0.11 0.11 -0.04 2.71 2.69 1s1iD1 ASP 176 HB3 -0.17 -0.09 0.02 -0.04 2.70 2.42 1s1iD1 LEU 177 H -0.12 0.03 -0.38 -0.55 8.37 7.35 1s1iD1 LEU 177 HA -0.03 0.06 0.10 -0.75 4.35 3.73 1s1iD1 LEU 177 HB2 0.00 -0.01 0.03 -0.04 1.64 1.62 1s1iD1 LEU 177 HB3 0.02 -0.08 0.02 -0.04 1.64 1.56 1s1iD1 LEU 177 HG 0.04 -0.05 -0.02 -0.04 1.64 1.56 1s1iD1 LEU 177 HD13 0.02 -0.08 0.03 -0.04 0.93 0.86 1s1iD1 LEU 177 HD23 -0.00 -0.04 -0.10 -0.04 0.89 0.71 1s1iD1 LEU 178 H -0.17 0.09 -0.59 -0.55 8.37 7.15 1s1iD1 LEU 178 HA -0.05 -0.02 0.44 -0.75 4.35 3.98 1s1iD1 LEU 178 HB2 -0.12 -0.07 0.17 -0.04 1.64 1.58 1s1iD1 LEU 178 HB3 -0.13 0.17 0.15 -0.04 1.64 1.78 1s1iD1 LEU 178 HG -0.03 -0.04 0.07 -0.04 1.64 1.60 1s1iD1 LEU 178 HD13 -0.03 -0.02 0.02 -0.04 0.93 0.85 1s1iD1 LEU 178 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.75 1s1iD1 LYS 179 H -0.11 0.49 -0.17 -0.55 8.42 8.07 1s1iD1 LYS 179 HA -0.05 0.14 0.76 -0.75 4.32 4.42 1s1iD1 LYS 179 HB2 -0.09 -0.08 0.05 -0.04 1.87 1.72 1s1iD1 LYS 179 HB3 -0.09 -0.10 0.26 -0.04 1.79 1.82 1s1iD1 LYS 179 HG2 -0.05 -0.02 -0.05 -0.04 1.46 1.30 1s1iD1 LYS 179 HG3 -0.05 0.06 -0.02 -0.04 1.46 1.42 1s1iD1 LYS 179 HD2 -0.05 -0.01 -0.04 -0.04 1.69 1.54 1s1iD1 LYS 179 HD3 -0.07 -0.02 -0.04 -0.04 1.68 1.51 1s1iD1 LYS 179 HE2 -0.11 -0.07 -0.10 -0.04 2.99 2.67 1s1iD1 LYS 179 HE3 -0.07 -0.07 -0.08 -0.04 2.99 2.73 1s1iD1 VAL 180 H -0.03 0.43 -0.13 -0.55 8.24 7.96 1s1iD1 VAL 180 HA -0.02 0.22 0.57 -0.75 4.13 4.15 1s1iD1 VAL 180 HB -0.01 -0.01 -0.01 -0.04 2.12 2.05 1s1iD1 VAL 180 HG13 0.00 -0.11 -0.49 -0.04 0.97 0.33 1s1iD1 VAL 180 HG23 -0.02 0.00 -0.20 -0.04 0.95 0.69 1s1iD1 LEU 181 H -0.00 0.12 0.28 -0.55 8.37 8.22 1s1iD1 LEU 181 HA -0.01 0.11 0.58 -0.75 4.35 4.28 1s1iD1 LEU 181 HB2 0.00 -0.45 0.48 -0.04 1.64 1.63 1s1iD1 LEU 181 HB3 -0.00 0.22 0.39 -0.04 1.64 2.21 1s1iD1 LEU 181 HG -0.00 -0.06 0.04 -0.04 1.64 1.58 1s1iD1 LEU 181 HD13 -0.00 0.06 -0.07 -0.04 0.93 0.88 1s1iD1 LEU 181 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.70 1s1iD1 LYS 182 H -0.01 0.07 -0.04 -0.55 8.42 7.88 1s1iD1 LYS 182 HA -0.01 -0.02 0.30 -0.75 4.32 3.83 1s1iD1 LYS 182 HB2 -0.02 0.10 -0.26 -0.04 1.87 1.65 1s1iD1 LYS 182 HB3 -0.02 0.09 0.15 -0.04 1.79 1.97 1s1iD1 LYS 182 HG2 -0.01 -0.00 0.12 -0.04 1.46 1.52 1s1iD1 LYS 182 HG3 -0.02 0.03 0.13 -0.04 1.46 1.56 1s1iD1 LYS 182 HD2 -0.01 -0.02 0.15 -0.04 1.69 1.77 1s1iD1 LYS 182 HD3 -0.01 -0.01 0.17 -0.04 1.68 1.78 1s1iD1 LYS 182 HE2 -0.01 -0.06 0.03 -0.04 2.99 2.92 1s1iD1 LYS 182 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.95 1s1iD1 SER 183 H -0.01 0.21 -0.37 -0.55 8.46 7.75 1s1iD1 SER 183 HA -0.02 -0.01 0.30 -0.75 4.49 4.01 1s1iD1 SER 183 HB2 -0.03 -0.08 0.14 -0.04 3.95 3.93 1s1iD1 SER 183 HB3 -0.02 0.19 0.13 -0.04 3.93 4.20 1s1iD1 LYS 184 H -0.04 0.09 0.17 -0.55 8.42 8.08 1s1iD1 LYS 184 HA -0.02 0.48 1.16 -0.75 4.32 5.19 1s1iD1 LYS 184 HB2 -0.09 -0.15 0.13 -0.04 1.87 1.71 1s1iD1 LYS 184 HB3 -0.08 0.32 0.01 -0.04 1.79 2.01 1s1iD1 LYS 184 HG2 -0.02 0.09 0.04 -0.04 1.46 1.54 1s1iD1 LYS 184 HG3 -0.03 -0.11 -0.03 -0.04 1.46 1.24 1s1iD1 LYS 184 HD2 -0.08 -0.02 -0.07 -0.04 1.69 1.47 1s1iD1 LYS 184 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 1s1iD1 LYS 184 HE2 -0.06 -0.01 0.01 -0.04 2.99 2.89 1s1iD1 LYS 184 HE3 -0.11 -0.02 0.01 -0.04 2.99 2.84 1s1iD1 LYS 185 H -0.01 0.33 0.20 -0.55 8.42 8.38 1s1iD1 LYS 185 HA -0.03 0.10 1.09 -0.75 4.32 4.73 1s1iD1 LYS 185 HB2 0.00 -0.02 -0.04 -0.04 1.87 1.77 1s1iD1 LYS 185 HB3 -0.00 0.05 -0.05 -0.04 1.79 1.74 1s1iD1 LYS 185 HG2 -0.01 0.03 -0.25 -0.04 1.46 1.18 1s1iD1 LYS 185 HG3 -0.01 -0.03 -0.07 -0.04 1.46 1.31 1s1iD1 LYS 185 HD2 -0.03 0.12 -0.23 -0.04 1.69 1.52 1s1iD1 LYS 185 HD3 -0.02 -0.00 -0.11 -0.04 1.68 1.51 1s1iD1 LYS 185 HE2 -0.02 -0.05 0.00 -0.04 2.99 2.88 1s1iD1 LYS 185 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1s1iD1 LEU 186 H -0.03 0.04 0.07 -0.55 8.37 7.91 1s1iD1 LEU 186 HA 0.03 0.14 -1.23 -0.75 4.35 2.54 1s1iD1 LEU 186 HB2 0.07 -0.06 -0.19 -0.04 1.64 1.42 1s1iD1 LEU 186 HB3 -0.04 -0.04 -0.03 -0.04 1.64 1.48 1s1iD1 LEU 186 HG 0.03 0.01 -0.43 -0.04 1.64 1.21 1s1iD1 LEU 186 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 1s1iD1 LEU 186 HD23 -0.01 -0.01 0.06 -0.04 0.89 0.89 1s1iD1 ARG 187 H 0.12 0.12 -0.07 -0.55 8.46 8.09 1s1iD1 ARG 187 HA 0.04 0.15 0.87 -0.75 4.34 4.64 1s1iD1 ARG 187 HB2 0.05 0.13 -0.11 -0.04 1.90 1.93 1s1iD1 ARG 187 HB3 0.06 -0.13 -0.02 -0.04 1.80 1.67 1s1iD1 ARG 187 HG2 0.02 -0.05 -0.05 -0.04 1.67 1.55 1s1iD1 ARG 187 HG3 0.02 0.36 -0.11 -0.04 1.67 1.90 1s1iD1 ARG 187 HD2 0.02 -0.06 0.05 -0.04 3.22 3.19 1s1iD1 ARG 187 HD3 0.02 0.01 -0.05 -0.04 3.22 3.17 1s1iD1 ALA 188 H 0.03 0.12 0.08 -0.55 8.40 8.08 1s1iD1 ALA 188 HA 0.04 0.06 0.50 -0.75 4.34 4.19 1s1iD1 ALA 188 HB3 0.02 -0.02 0.06 -0.04 1.41 1.43 1s1iD1 GLY 189 H 0.03 0.04 0.15 -0.55 8.43 8.11 1s1iD1 GLY 189 HA2 0.02 -0.04 0.33 -0.51 4.01 3.81 1s1iD1 GLY 189 HA3 0.00 0.20 0.67 -0.51 4.01 4.38 1s1iD1 LYS 190 H -0.02 0.10 0.17 -0.55 8.42 8.11 1s1iD1 LYS 190 HA -0.11 -0.01 0.42 -0.75 4.32 3.87 1s1iD1 LYS 190 HB2 -0.07 -0.01 0.16 -0.04 1.87 1.91 1s1iD1 LYS 190 HB3 -0.11 0.08 0.01 -0.04 1.79 1.72 1s1iD1 LYS 190 HG2 -0.21 0.05 0.06 -0.04 1.46 1.32 1s1iD1 LYS 190 HG3 -0.42 -0.13 0.16 -0.04 1.46 1.03 1s1iD1 LYS 190 HD2 -0.55 0.07 0.08 -0.04 1.69 1.25 1s1iD1 LYS 190 HD3 -0.32 -0.07 0.11 -0.04 1.68 1.36 1s1iD1 LYS 190 HE2 0.01 -0.04 0.06 -0.04 2.99 2.98 1s1iD1 LYS 190 HE3 0.01 0.03 0.04 -0.04 2.99 3.04 1s1iD1 GLY 191 H -0.36 0.21 0.09 -0.55 8.43 7.81 1s1iD1 GLY 191 HA2 -0.20 0.09 0.23 -0.51 4.01 3.61 1s1iD1 GLY 191 HA3 -0.11 0.22 0.72 -0.51 4.01 4.33 1s1iD1 LYS 192 H -0.08 0.22 -0.42 -0.55 8.42 7.59 1s1iD1 LYS 192 HA 0.01 -0.04 0.50 -0.75 4.32 4.03 1s1iD1 LYS 192 HB2 0.10 -0.06 0.06 -0.04 1.87 1.93 1s1iD1 LYS 192 HB3 0.06 0.27 0.11 -0.04 1.79 2.18 1s1iD1 LYS 192 HG2 0.13 -0.00 -0.00 -0.04 1.46 1.54 1s1iD1 LYS 192 HG3 0.15 -0.20 0.09 -0.04 1.46 1.46 1s1iD1 LYS 192 HD2 0.22 0.10 -0.75 -0.04 1.69 1.22 1s1iD1 LYS 192 HD3 0.12 -0.01 -0.16 -0.04 1.68 1.59 1s1iD1 LYS 192 HE2 0.65 -0.03 -0.01 -0.04 2.99 3.56 1s1iD1 LYS 192 HE3 0.08 -0.01 -0.06 -0.04 2.99 2.96 1s1iD1 TYR 193 H -0.18 0.02 -0.09 -0.55 8.29 7.49 1s1iD1 TYR 193 HA -0.11 0.26 1.00 -0.75 4.56 4.96 1s1iD1 TYR 193 HB2 -0.07 0.03 0.03 -0.04 3.06 3.01 1s1iD1 TYR 193 HB3 -0.05 -0.00 -0.02 -0.04 2.98 2.87 1s1iD1 TYR 193 HD2 -0.05 0.01 -0.05 -0.04 7.15 7.02 1s1iD1 TYR 193 HE2 -0.05 0.01 0.02 -0.04 6.85 6.79 1s1iD1 ARG 194 H -0.11 0.44 0.06 -0.55 8.46 8.30 1s1iD1 ARG 194 HA -0.13 0.00 0.23 -0.75 4.34 3.69 1s1iD1 ARG 194 HB2 -0.21 -0.14 0.23 -0.04 1.90 1.74 1s1iD1 ARG 194 HB3 -0.30 0.09 0.43 -0.04 1.80 1.99 1s1iD1 ARG 194 HG2 -0.35 -0.22 -0.81 -0.04 1.67 0.25 1s1iD1 ARG 194 HG3 -0.22 0.58 -0.42 -0.04 1.67 1.57 1s1iD1 ARG 194 HD2 -0.26 -0.02 0.04 -0.04 3.22 2.94 1s1iD1 ARG 194 HD3 -0.21 -0.10 0.02 -0.04 3.22 2.89 1s1iD1 ASN 195 H -0.18 0.10 0.08 -0.55 8.53 7.99 1s1iD1 ASN 195 HA -0.20 0.03 0.61 -0.75 4.76 4.45 1s1iD1 ASN 195 HB2 -0.14 -0.02 0.10 -0.04 2.88 2.78 1s1iD1 ASN 195 HB3 -0.13 0.09 -0.05 -0.04 2.79 2.65 1s1iD1 ASN 195 HD21 -0.13 0.01 0.04 -0.04 7.03 6.91 1s1iD1 ASN 195 HD22 -0.14 0.00 0.05 -0.04 7.74 7.62 1s1iD1 ARG 196 H -0.43 0.04 0.16 -0.55 8.46 7.68 1s1iD1 ARG 196 HA -0.28 0.70 0.40 -0.75 4.34 4.40 1s1iD1 ARG 196 HB2 -0.71 -0.13 0.05 -0.04 1.90 1.07 1s1iD1 ARG 196 HB3 -0.69 0.09 0.17 -0.04 1.80 1.32 1s1iD1 ARG 196 HG2 -1.66 0.04 0.14 -0.04 1.67 0.15 1s1iD1 ARG 196 HG3 -4.96 -0.09 0.03 -0.04 1.67 -3.39 1s1iD1 ARG 196 HD2 -1.13 -0.04 0.07 -0.04 3.22 2.08 1s1iD1 ARG 196 HD3 -0.83 0.04 0.13 -0.04 3.22 2.52 1s1iD1 ARG 197 H -0.09 0.32 0.10 -0.55 8.46 8.24 1s1iD1 ARG 197 HA 0.04 0.10 0.53 -0.75 4.34 4.25 1s1iD1 ARG 197 HB2 0.06 0.09 0.04 -0.04 1.90 2.05 1s1iD1 ARG 197 HB3 -0.01 -0.04 0.10 -0.04 1.80 1.81 1s1iD1 ARG 197 HG2 0.09 -0.30 0.03 -0.04 1.67 1.45 1s1iD1 ARG 197 HG3 0.04 -0.01 -0.06 -0.04 1.67 1.60 1s1iD1 ARG 197 HD2 -0.05 -0.24 -0.18 -0.04 3.22 2.71 1s1iD1 ARG 197 HD3 -0.01 0.20 -0.28 -0.04 3.22 3.08 1s1iD1 TRP 198 H 0.16 0.07 -0.14 -0.55 7.97 7.51 1s1iD1 TRP 198 HA -0.01 0.09 0.29 -0.75 4.62 4.23 1s1iD1 TRP 198 HB2 -0.00 -0.08 0.19 -0.04 3.23 3.29 1s1iD1 TRP 198 HB3 -0.00 0.07 0.07 -0.04 3.23 3.33 1s1iD1 TRP 198 HD1 -0.01 0.85 -0.39 -0.04 7.22 7.62 1s1iD1 TRP 198 HE1 -0.01 0.04 0.01 -0.04 10.20 10.20 1s1iD1 TRP 198 HE3 0.00 -0.00 0.05 -0.04 7.59 7.59 1s1iD1 TRP 198 HZ2 -0.00 0.01 0.02 -0.04 7.44 7.42 1s1iD1 TRP 198 HZ3 0.00 -0.02 0.03 -0.04 7.13 7.10 1s1iD1 TRP 198 HH2 -0.00 -0.02 0.02 -0.04 7.19 7.15 1s1iD1 THR 199 H -0.38 0.08 0.12 -0.55 8.28 7.55 1s1iD1 THR 199 HA -0.10 -0.04 -0.36 -0.75 4.39 3.13 1s1iD1 THR 199 HB -0.82 -0.00 -0.00 -0.04 4.32 3.46 1s1iD1 THR 199 HG23 -0.20 0.01 -0.22 -0.04 1.22 0.78 1s1iD1 GLN 200 H 0.28 -0.03 -0.27 -0.55 8.47 7.90 1s1iD1 GLN 200 HA 0.06 -0.12 0.32 -0.75 4.36 3.87 1s1iD1 GLN 200 HB2 0.69 -0.17 0.10 -0.04 2.15 2.72 1s1iD1 GLN 200 HB3 0.42 0.30 0.26 -0.04 2.02 2.96 1s1iD1 GLN 200 HG2 0.14 -0.06 -0.02 -0.04 2.40 2.41 1s1iD1 GLN 200 HG3 0.19 -0.08 0.01 -0.04 2.39 2.47 1s1iD1 GLN 200 HE21 0.06 -0.03 -0.16 -0.04 6.97 6.80 1s1iD1 GLN 200 HE22 0.06 -0.04 -0.17 -0.04 7.69 7.51 1s1iD1 ARG 201 H 0.03 0.30 0.54 -0.55 8.46 8.77 1s1iD1 ARG 201 HA 0.05 0.04 0.56 -0.75 4.34 4.23 1s1iD1 ARG 201 HB2 0.04 0.36 -0.07 -0.04 1.90 2.19 1s1iD1 ARG 201 HB3 0.03 -0.14 0.05 -0.04 1.80 1.69 1s1iD1 ARG 201 HG2 0.09 0.32 -0.31 -0.04 1.67 1.74 1s1iD1 ARG 201 HG3 0.05 -0.17 -0.09 -0.04 1.67 1.41 1s1iD1 ARG 201 HD2 0.06 0.14 0.27 -0.04 3.22 3.65 1s1iD1 ARG 201 HD3 0.04 -0.13 0.07 -0.04 3.22 3.16 1s1iD1 ARG 202 H 0.03 0.42 0.28 -0.55 8.46 8.63 1s1iD1 ARG 202 HA 0.01 0.07 0.53 -0.75 4.34 4.19 1s1iD1 ARG 202 HB2 0.01 -0.17 0.33 -0.04 1.90 2.03 1s1iD1 ARG 202 HB3 0.01 0.17 0.20 -0.04 1.80 2.14 1s1iD1 ARG 202 HG2 0.02 0.10 -0.28 -0.04 1.67 1.47 1s1iD1 ARG 202 HG3 0.02 0.03 -0.00 -0.04 1.67 1.67 1s1iD1 ARG 202 HD2 0.03 0.01 -0.21 -0.04 3.22 3.01 1s1iD1 ARG 202 HD3 0.03 -0.30 -0.41 -0.04 3.22 2.50 1s1iD1 GLY 203 H 0.00 -0.23 0.31 -0.55 8.43 7.97 1s1iD1 GLY 203 HA2 0.02 0.15 0.67 -0.51 4.01 4.33 1s1iD1 GLY 203 HA3 0.00 0.05 0.34 -0.51 4.01 3.89 1s1iD1 PRO 204 HA 0.02 0.18 0.63 -0.51 4.44 4.76 1s1iD1 PRO 204 HB2 0.02 0.10 0.06 -0.04 2.28 2.42 1s1iD1 PRO 204 HB3 0.04 0.03 0.11 -0.04 2.02 2.16 1s1iD1 PRO 204 HG2 0.02 -0.00 0.07 -0.04 2.03 2.08 1s1iD1 PRO 204 HG3 0.05 0.02 0.06 -0.04 2.03 2.12 1s1iD1 PRO 204 HD2 0.02 0.04 0.28 -0.04 3.68 3.98 1s1iD1 PRO 204 HD3 0.03 0.24 0.15 -0.04 3.65 4.03 1s1iD1 LEU 205 H 0.01 0.14 0.14 -0.55 8.37 8.11 1s1iD1 LEU 205 HA 0.01 0.25 0.82 -0.75 4.35 4.67 1s1iD1 LEU 205 HB2 0.01 0.02 -0.44 -0.04 1.64 1.19 1s1iD1 LEU 205 HB3 0.01 -0.07 -0.61 -0.04 1.64 0.93 1s1iD1 LEU 205 HG -0.01 -0.11 -0.01 -0.04 1.64 1.46 1s1iD1 LEU 205 HD13 -0.03 0.00 -0.55 -0.04 0.93 0.31 1s1iD1 LEU 205 HD23 0.04 -0.05 -0.07 -0.04 0.89 0.78 1s1iD1 VAL 206 H -0.03 0.01 -0.02 -0.55 8.24 7.65 1s1iD1 VAL 206 HA 0.09 0.06 0.15 -0.75 4.13 3.68 1s1iD1 VAL 206 HB -0.38 -0.07 -0.06 -0.04 2.12 1.56 1s1iD1 VAL 206 HG13 -0.29 0.13 -0.28 -0.04 0.97 0.49 1s1iD1 VAL 206 HG23 -0.03 -0.03 -0.08 -0.04 0.95 0.77 1s1iD1 VAL 207 H -0.17 -0.20 -0.04 -0.55 8.24 7.28 1s1iD1 VAL 207 HA -0.15 0.12 0.47 -0.75 4.13 3.81 1s1iD1 VAL 207 HB -0.14 0.11 -0.10 -0.04 2.12 1.95 1s1iD1 VAL 207 HG13 -0.33 0.13 0.19 -0.04 0.97 0.92 1s1iD1 VAL 207 HG23 -0.16 -0.05 -0.14 -0.04 0.95 0.56 1s1iD1 TYR 208 H -0.06 0.44 0.33 -0.55 8.29 8.45 1s1iD1 TYR 208 HA -0.17 0.27 0.99 -0.75 4.56 4.90 1s1iD1 TYR 208 HB2 -0.07 -0.12 0.07 -0.04 3.06 2.90 1s1iD1 TYR 208 HB3 -0.08 0.01 -0.07 -0.04 2.98 2.80 1s1iD1 TYR 208 HD2 -0.03 0.02 -0.19 -0.04 7.15 6.91 1s1iD1 TYR 208 HE2 0.02 0.03 -0.13 -0.04 6.85 6.72 1s1iD1 ALA 209 H -0.30 0.69 0.28 -0.55 8.40 8.52 1s1iD1 ALA 209 HA -0.25 0.18 0.99 -0.75 4.34 4.51 1s1iD1 ALA 209 HB3 -0.96 -0.01 0.07 -0.04 1.41 0.47 1s1iD1 GLU 210 H -0.02 0.41 0.41 -0.55 8.60 8.86 1s1iD1 GLU 210 HA 0.03 0.07 0.89 -0.75 4.29 4.52 1s1iD1 GLU 210 HB2 -0.00 -0.01 -0.22 -0.04 2.09 1.82 1s1iD1 GLU 210 HB3 0.01 0.45 0.02 -0.04 1.99 2.42 1s1iD1 GLU 210 HG2 -0.00 0.02 -0.13 -0.04 2.34 2.19 1s1iD1 GLU 210 HG3 0.01 -0.76 0.14 -0.04 2.34 1.69 1s1iD1 ASP 211 H 0.02 0.07 0.08 -0.55 8.40 8.03 1s1iD1 ASP 211 HA 0.07 0.07 0.56 -0.75 4.63 4.58 1s1iD1 ASP 211 HB2 0.03 -0.01 0.10 -0.04 2.71 2.79 1s1iD1 ASP 211 HB3 0.03 -0.05 0.20 -0.04 2.70 2.83 1s1iD1 ASN 212 H 0.03 0.08 0.13 -0.55 8.53 8.23 1s1iD1 ASN 212 HA 0.03 0.07 0.23 -0.75 4.76 4.33 1s1iD1 ASN 212 HB2 0.03 -0.03 0.14 -0.04 2.88 2.98 1s1iD1 ASN 212 HB3 0.02 -0.03 0.06 -0.04 2.79 2.80 1s1iD1 ASN 212 HD21 0.02 0.02 -0.00 -0.04 7.03 7.03 1s1iD1 ASN 212 HD22 0.02 -0.03 0.01 -0.04 7.74 7.70 1s1iD1 GLY 213 H 0.01 -0.09 -0.22 -0.55 8.43 7.58 1s1iD1 GLY 213 HA2 0.01 0.13 0.43 -0.51 4.01 4.07 1s1iD1 GLY 213 HA3 0.00 -0.01 0.19 -0.51 4.01 3.69 1s1iD1 ILE 214 H 0.00 0.00 0.09 -0.55 8.25 7.79 1s1iD1 ILE 214 HA -0.00 0.23 0.61 -0.75 4.18 4.26 1s1iD1 ILE 214 HB 0.00 0.03 -0.19 -0.04 1.89 1.69 1s1iD1 ILE 214 HG12 -0.01 -0.02 -0.36 -0.04 1.49 1.07 1s1iD1 ILE 214 HG13 0.00 0.04 -0.12 -0.04 1.21 1.10 1s1iD1 ILE 214 HG23 0.01 0.02 -0.27 -0.04 0.93 0.64 1s1iD1 ILE 214 HD13 0.00 0.02 0.06 -0.04 0.88 0.92 1s1iD1 VAL 215 H -0.02 0.18 -0.07 -0.55 8.24 7.78 1s1iD1 VAL 215 HA -0.04 0.08 0.20 -0.75 4.13 3.62 1s1iD1 VAL 215 HB -0.08 0.04 -0.07 -0.04 2.12 1.97 1s1iD1 VAL 215 HG13 -0.20 -0.03 -0.15 -0.04 0.97 0.55 1s1iD1 VAL 215 HG23 -0.12 -0.01 -0.32 -0.04 0.95 0.47 1s1iD1 LYS 216 H -0.04 0.20 0.19 -0.55 8.42 8.23 1s1iD1 LYS 216 HA -0.03 0.08 0.52 -0.75 4.32 4.14 1s1iD1 LYS 216 HB2 -0.03 0.05 0.18 -0.04 1.87 2.03 1s1iD1 LYS 216 HB3 -0.02 -0.02 0.06 -0.04 1.79 1.77 1s1iD1 LYS 216 HG2 -0.02 0.07 0.12 -0.04 1.46 1.59 1s1iD1 LYS 216 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.46 1s1iD1 LYS 216 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 1s1iD1 LYS 216 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.59 1s1iD1 LYS 216 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 1s1iD1 LYS 216 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 1s1iD1 ALA 217 H -0.06 0.27 -0.09 -0.55 8.40 7.97 1s1iD1 ALA 217 HA -0.05 0.06 0.55 -0.75 4.34 4.15 1s1iD1 ALA 217 HB3 -0.05 0.23 -0.58 -0.04 1.41 0.96 1s1iD1 LEU 218 H -0.09 0.28 -0.10 -0.55 8.37 7.91 1s1iD1 LEU 218 HA -0.22 -0.03 0.17 -0.75 4.35 3.51 1s1iD1 LEU 218 HB2 -0.38 -0.01 -0.32 -0.04 1.64 0.89 1s1iD1 LEU 218 HB3 -0.70 -0.01 -0.29 -0.04 1.64 0.60 1s1iD1 LEU 218 HG -2.10 -0.01 -0.10 -0.04 1.64 -0.61 1s1iD1 LEU 218 HD13 -0.54 -0.03 -0.01 -0.04 0.93 0.31 1s1iD1 LEU 218 HD23 -0.32 0.16 -0.03 -0.04 0.89 0.65 1s1iD1 ARG 219 H -0.06 0.29 -0.07 -0.55 8.46 8.07 1s1iD1 ARG 219 HA 0.04 0.01 0.09 -0.75 4.34 3.72 1s1iD1 ARG 219 HB2 -0.01 0.13 0.16 -0.04 1.90 2.14 1s1iD1 ARG 219 HB3 -0.01 -0.06 0.16 -0.04 1.80 1.85 1s1iD1 ARG 219 HG2 0.02 -0.07 0.02 -0.04 1.67 1.60 1s1iD1 ARG 219 HG3 0.01 -0.03 -0.01 -0.04 1.67 1.60 1s1iD1 ARG 219 HD2 0.03 0.11 -0.03 -0.04 3.22 3.29 1s1iD1 ARG 219 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 1s1iD1 ASN 220 H -0.01 0.07 0.00 -0.55 8.53 8.04 1s1iD1 ASN 220 HA 0.01 0.11 0.50 -0.75 4.76 4.62 1s1iD1 ASN 220 HB2 -0.00 0.03 0.02 -0.04 2.88 2.89 1s1iD1 ASN 220 HB3 -0.00 -0.01 0.10 -0.04 2.79 2.84 1s1iD1 ASN 220 HD21 -0.02 -0.14 -0.06 -0.04 7.03 6.77 1s1iD1 ASN 220 HD22 -0.01 0.07 -0.18 -0.04 7.74 7.58 1s1iD1 VAL 221 H 0.02 0.50 0.33 -0.55 8.24 8.55 1s1iD1 VAL 221 HA 0.02 -0.01 0.20 -0.75 4.13 3.59 1s1iD1 VAL 221 HB 0.07 0.54 -0.24 -0.04 2.12 2.45 1s1iD1 VAL 221 HG13 0.08 -0.04 -0.12 -0.04 0.97 0.85 1s1iD1 VAL 221 HG23 0.08 -0.04 0.07 -0.04 0.95 1.01 1s1iD1 PRO 222 HA 0.01 0.13 0.65 -0.51 4.44 4.71 1s1iD1 PRO 222 HB2 -0.00 0.06 0.12 -0.04 2.28 2.41 1s1iD1 PRO 222 HB3 -0.00 -0.03 0.14 -0.04 2.02 2.09 1s1iD1 PRO 222 HG2 -0.00 0.07 -0.05 -0.04 2.03 2.01 1s1iD1 PRO 222 HG3 0.00 0.03 -0.00 -0.04 2.03 2.02 1s1iD1 PRO 222 HD2 0.03 0.07 0.16 -0.04 3.68 3.90 1s1iD1 PRO 222 HD3 0.02 0.09 0.00 -0.04 3.65 3.72 1s1iD1 GLY 223 H 0.03 0.02 -0.14 -0.55 8.43 7.78 1s1iD1 GLY 223 HA2 0.02 0.18 0.44 -0.51 4.01 4.15 1s1iD1 GLY 223 HA3 0.01 0.23 0.31 -0.51 4.01 4.05 1s1iD1 VAL 224 H 0.05 0.24 -0.09 -0.55 8.24 7.89 1s1iD1 VAL 224 HA 0.02 0.05 0.66 -0.75 4.13 4.10 1s1iD1 VAL 224 HB 0.17 -0.10 -0.03 -0.04 2.12 2.12 1s1iD1 VAL 224 HG13 0.21 0.06 -0.39 -0.04 0.97 0.81 1s1iD1 VAL 224 HG23 -0.04 0.01 -0.03 -0.04 0.95 0.85 1s1iD1 GLU 225 H 0.01 0.06 0.19 -0.55 8.60 8.32 1s1iD1 GLU 225 HA 0.04 0.24 0.92 -0.75 4.29 4.73 1s1iD1 GLU 225 HB2 0.01 0.05 0.00 -0.04 2.09 2.11 1s1iD1 GLU 225 HB3 0.02 0.08 -0.05 -0.04 1.99 1.99 1s1iD1 GLU 225 HG2 -0.04 -0.12 -0.01 -0.04 2.34 2.12 1s1iD1 GLU 225 HG3 -0.02 0.04 -0.07 -0.04 2.34 2.25 1s1iD1 THR 226 H 0.03 0.23 0.15 -0.55 8.28 8.15 1s1iD1 THR 226 HA 0.07 0.18 1.15 -0.75 4.39 5.04 1s1iD1 THR 226 HB 0.06 0.01 -0.12 -0.04 4.32 4.24 1s1iD1 THR 226 HG23 0.01 0.01 -0.12 -0.04 1.22 1.07 1s1iD1 ALA 227 H -0.04 0.82 0.44 -0.55 8.40 9.07 1s1iD1 ALA 227 HA -0.01 0.16 0.69 -0.75 4.34 4.42 1s1iD1 ALA 227 HB3 -0.05 0.00 -0.06 -0.04 1.41 1.26 1s1iD1 ASN 228 H 0.01 0.22 0.05 -0.55 8.53 8.26 1s1iD1 ASN 228 HA 0.02 0.14 1.02 -0.75 4.76 5.19 1s1iD1 ASN 228 HB2 0.05 0.06 -0.09 -0.04 2.88 2.86 1s1iD1 ASN 228 HB3 0.02 0.13 -0.26 -0.04 2.79 2.64 1s1iD1 ASN 228 HD21 0.03 0.01 -0.08 -0.04 7.03 6.95 1s1iD1 ASN 228 HD22 0.02 -0.02 -0.16 -0.04 7.74 7.54 1s1iD1 VAL 229 H 0.12 0.66 0.28 -0.55 8.24 8.75 1s1iD1 VAL 229 HA 0.32 0.03 0.20 -0.75 4.13 3.93 1s1iD1 VAL 229 HB 0.34 0.07 -0.04 -0.04 2.12 2.45 1s1iD1 VAL 229 HG13 0.12 0.03 0.03 -0.04 0.97 1.12 1s1iD1 VAL 229 HG23 0.21 0.06 -0.50 -0.04 0.95 0.68 1s1iD1 ALA 230 H 0.09 0.13 -0.22 -0.55 8.40 7.85 1s1iD1 ALA 230 HA 0.08 0.10 0.69 -0.75 4.34 4.46 1s1iD1 ALA 230 HB3 0.06 0.00 0.12 -0.04 1.41 1.55 1s1iD1 SER 231 H 0.08 0.24 0.15 -0.55 8.46 8.39 1s1iD1 SER 231 HA 0.05 -0.02 0.28 -0.75 4.49 4.04 1s1iD1 SER 231 HB2 0.04 -0.06 0.16 -0.04 3.95 4.04 1s1iD1 SER 231 HB3 0.04 0.31 0.25 -0.04 3.93 4.49 1s1iD1 LEU 232 H 0.09 0.16 0.20 -0.55 8.37 8.28 1s1iD1 LEU 232 HA 0.03 -0.01 0.36 -0.75 4.35 3.98 1s1iD1 LEU 232 HB2 0.16 -0.07 0.13 -0.04 1.64 1.82 1s1iD1 LEU 232 HB3 0.08 0.13 0.03 -0.04 1.64 1.83 1s1iD1 LEU 232 HG 0.09 0.02 -0.05 -0.04 1.64 1.66 1s1iD1 LEU 232 HD13 -0.11 -0.00 -0.08 -0.04 0.93 0.69 1s1iD1 LEU 232 HD23 0.12 0.15 -0.32 -0.04 0.89 0.80 1s1iD1 ASN 233 H 0.03 0.04 0.28 -0.55 8.53 8.33 1s1iD1 ASN 233 HA 0.04 0.26 1.00 -0.75 4.76 5.30 1s1iD1 ASN 233 HB2 0.04 -0.09 0.18 -0.04 2.88 2.98 1s1iD1 ASN 233 HB3 0.06 -0.09 0.27 -0.04 2.79 2.98 1s1iD1 ASN 233 HD21 0.04 0.03 0.03 -0.04 7.03 7.09 1s1iD1 ASN 233 HD22 0.04 -0.07 0.06 -0.04 7.74 7.73 1s1iD1 LEU 234 H 0.03 0.16 0.22 -0.55 8.37 8.23 1s1iD1 LEU 234 HA -0.08 0.06 0.71 -0.75 4.35 4.28 1s1iD1 LEU 234 HB2 -0.03 0.02 0.28 -0.04 1.64 1.88 1s1iD1 LEU 234 HB3 0.02 0.02 0.19 -0.04 1.64 1.83 1s1iD1 LEU 234 HG -0.60 0.06 0.15 -0.04 1.64 1.21 1s1iD1 LEU 234 HD13 -0.19 -0.03 0.08 -0.04 0.93 0.75 1s1iD1 LEU 234 HD23 -0.06 0.20 0.27 -0.04 0.89 1.26 1s1iD1 LEU 235 H 0.07 -0.16 -0.09 -0.55 8.37 7.64 1s1iD1 LEU 235 HA 0.19 0.33 0.84 -0.75 4.35 4.96 1s1iD1 LEU 235 HB2 0.22 0.11 0.06 -0.04 1.64 1.99 1s1iD1 LEU 235 HB3 0.22 -0.09 0.14 -0.04 1.64 1.86 1s1iD1 LEU 235 HG 0.06 -0.26 0.08 -0.04 1.64 1.48 1s1iD1 LEU 235 HD13 0.06 0.04 -0.30 -0.04 0.93 0.69 1s1iD1 LEU 235 HD23 0.07 -0.00 0.01 -0.04 0.89 0.93 1s1iD1 GLN 236 H 0.02 -0.11 -0.14 -0.55 8.47 7.69 1s1iD1 GLN 236 HA 0.01 0.04 0.09 -0.75 4.36 3.75 1s1iD1 GLN 236 HB2 -0.00 -0.05 0.03 -0.04 2.15 2.09 1s1iD1 GLN 236 HB3 -0.03 -0.06 0.04 -0.04 2.02 1.93 1s1iD1 GLN 236 HG2 -0.08 0.06 -0.26 -0.04 2.40 2.08 1s1iD1 GLN 236 HG3 -0.03 -0.01 -0.08 -0.04 2.39 2.24 1s1iD1 GLN 236 HE21 -0.01 0.17 -0.35 -0.04 6.97 6.73 1s1iD1 GLN 236 HE22 -0.00 0.01 -0.11 -0.04 7.69 7.55 1s1iD1 LEU 237 H -0.03 0.07 -0.17 -0.55 8.37 7.69 1s1iD1 LEU 237 HA -0.05 0.05 0.35 -0.75 4.35 3.95 1s1iD1 LEU 237 HB2 -0.07 0.08 -0.14 -0.04 1.64 1.47 1s1iD1 LEU 237 HB3 -0.01 -0.03 -0.14 -0.04 1.64 1.42 1s1iD1 LEU 237 HG -0.00 0.25 0.17 -0.04 1.64 2.01 1s1iD1 LEU 237 HD13 0.07 -0.06 -0.02 -0.04 0.93 0.87 1s1iD1 LEU 237 HD23 0.00 -0.03 -0.08 -0.04 0.89 0.74 1s1iD1 ALA 238 H -0.03 0.00 0.13 -0.55 8.40 7.95 1s1iD1 ALA 238 HA -0.00 0.03 0.25 -0.75 4.34 3.86 1s1iD1 ALA 238 HB3 -0.19 0.02 0.02 -0.04 1.41 1.23 1s1iD1 PRO 239 HA 0.11 0.51 0.42 -0.51 4.44 4.97 1s1iD1 PRO 239 HB2 0.11 -0.03 -0.03 -0.04 2.28 2.30 1s1iD1 PRO 239 HB3 0.06 0.04 0.07 -0.04 2.02 2.15 1s1iD1 PRO 239 HG2 0.17 -0.12 -0.01 -0.04 2.03 2.02 1s1iD1 PRO 239 HG3 0.06 0.04 0.02 -0.04 2.03 2.11 1s1iD1 PRO 239 HD2 0.08 0.02 -0.04 -0.04 3.68 3.70 1s1iD1 PRO 239 HD3 0.02 0.12 0.13 -0.04 3.65 3.88 1s1iD1 GLY 240 H 0.25 0.15 -0.19 -0.55 8.43 8.10 1s1iD1 GLY 240 HA2 0.27 0.16 0.86 -0.51 4.01 4.79 1s1iD1 GLY 240 HA3 0.14 -0.01 0.24 -0.51 4.01 3.87 1s1iD1 ALA 241 H 0.80 0.23 -0.11 -0.55 8.40 8.77 1s1iD1 ALA 241 HA 0.56 0.12 0.19 -0.75 4.34 4.45 1s1iD1 ALA 241 HB3 0.16 -0.00 0.09 -0.04 1.41 1.62 1s1iD1 HIS 242 H 0.07 0.39 -0.12 -0.55 8.41 8.21 1s1iD1 HIS 242 HA 0.06 0.08 0.41 -0.75 4.63 4.43 1s1iD1 HIS 242 HB2 0.04 -0.03 -0.25 -0.04 3.26 2.99 1s1iD1 HIS 242 HB3 0.03 -0.24 0.05 -0.04 3.20 3.00 1s1iD1 HIS 242 HD2 0.04 -0.11 0.08 -0.04 6.97 6.93 1s1iD1 HIS 242 HE1 0.04 -0.05 0.02 -0.04 7.75 7.71 1s1iD1 LEU 243 H 0.15 0.12 -0.07 -0.55 8.37 8.03 1s1iD1 LEU 243 HA 0.00 0.29 1.19 -0.75 4.35 5.08 1s1iD1 LEU 243 HB2 0.04 -0.05 0.18 -0.04 1.64 1.77 1s1iD1 LEU 243 HB3 0.01 0.11 0.15 -0.04 1.64 1.87 1s1iD1 LEU 243 HG 0.03 0.01 -0.06 -0.04 1.64 1.58 1s1iD1 LEU 243 HD13 0.01 0.02 -0.18 -0.04 0.93 0.74 1s1iD1 LEU 243 HD23 0.09 -0.07 -0.24 -0.04 0.89 0.63 1s1iD1 GLY 244 H 0.02 0.10 0.06 -0.55 8.43 8.07 1s1iD1 GLY 244 HA2 -0.01 0.18 0.05 -0.51 4.01 3.72 1s1iD1 GLY 244 HA3 -0.01 0.18 0.29 -0.51 4.01 3.97 1s1iD1 ARG 245 H -0.02 0.07 0.40 -0.55 8.46 8.35 1s1iD1 ARG 245 HA -0.01 0.02 0.30 -0.75 4.34 3.91 1s1iD1 ARG 245 HB2 -0.02 -0.18 0.24 -0.04 1.90 1.91 1s1iD1 ARG 245 HB3 -0.05 0.08 0.03 -0.04 1.80 1.81 1s1iD1 ARG 245 HG2 0.00 -0.11 0.08 -0.04 1.67 1.60 1s1iD1 ARG 245 HG3 -0.02 0.12 0.06 -0.04 1.67 1.78 1s1iD1 ARG 245 HD2 0.04 0.16 0.05 -0.04 3.22 3.43 1s1iD1 ARG 245 HD3 0.04 -0.91 0.30 -0.04 3.22 2.61 1s1iD1 PHE 246 H 0.05 0.02 0.12 -0.55 8.34 7.98 1s1iD1 PHE 246 HA -0.26 0.11 0.57 -0.75 4.62 4.29 1s1iD1 PHE 246 HB2 -0.29 -0.05 0.04 -0.04 3.15 2.80 1s1iD1 PHE 246 HB3 -0.11 -0.07 -0.00 -0.04 3.06 2.84 1s1iD1 PHE 246 HD2 -0.24 0.03 -0.09 -0.04 7.28 6.94 1s1iD1 PHE 246 HE2 -0.03 -0.02 -0.05 -0.04 7.38 7.23 1s1iD1 PHE 246 HZ -0.00 -0.08 0.01 -0.04 7.32 7.21 1s1iD1 VAL 247 H -1.34 0.30 0.21 -0.55 8.24 6.86 1s1iD1 VAL 247 HA -0.37 0.47 0.83 -0.75 4.13 4.31 1s1iD1 VAL 247 HB -0.47 -0.12 -0.00 -0.04 2.12 1.49 1s1iD1 VAL 247 HG13 -0.14 0.02 -0.39 -0.04 0.97 0.42 1s1iD1 VAL 247 HG23 0.04 0.04 -0.09 -0.04 0.95 0.90 1s1iD1 ILE 248 H -0.44 0.28 0.22 -0.55 8.25 7.75 1s1iD1 ILE 248 HA -0.11 0.45 1.13 -0.75 4.18 4.90 1s1iD1 ILE 248 HB 0.02 -0.04 0.01 -0.04 1.89 1.83 1s1iD1 ILE 248 HG12 0.09 -0.11 -0.21 -0.04 1.49 1.22 1s1iD1 ILE 248 HG13 0.09 0.30 0.04 -0.04 1.21 1.60 1s1iD1 ILE 248 HG23 0.05 0.04 0.12 -0.04 0.93 1.11 1s1iD1 ILE 248 HD13 0.20 -0.06 -0.07 -0.04 0.88 0.91 1s1iD1 TRP 249 H 0.18 0.70 0.26 -0.55 7.97 8.56 1s1iD1 TRP 249 HA -0.02 0.11 1.11 -0.75 4.62 5.07 1s1iD1 TRP 249 HB2 -0.08 -0.15 -0.03 -0.04 3.23 2.93 1s1iD1 TRP 249 HB3 -0.07 0.38 0.11 -0.04 3.23 3.61 1s1iD1 TRP 249 HD1 -0.10 0.22 -0.27 -0.04 7.22 7.03 1s1iD1 TRP 249 HE1 0.04 -0.04 -0.08 -0.04 10.20 10.08 1s1iD1 TRP 249 HE3 -0.01 0.33 -0.06 -0.04 7.59 7.80 1s1iD1 TRP 249 HZ2 0.06 -0.03 -0.03 -0.04 7.44 7.40 1s1iD1 TRP 249 HZ3 0.03 -0.20 -0.14 -0.04 7.13 6.78 1s1iD1 TRP 249 HH2 0.04 -0.09 -0.01 -0.04 7.19 7.08 1s1iD1 THR 250 H 0.12 0.25 0.13 -0.55 8.28 8.23 1s1iD1 THR 250 HA 0.02 0.12 0.49 -0.75 4.39 4.27 1s1iD1 THR 250 HB 0.01 0.10 0.12 -0.04 4.32 4.51 1s1iD1 THR 250 HG23 -0.01 -0.03 -0.15 -0.04 1.22 0.99 1s1iD1 GLU 251 H -0.09 0.19 -0.44 -0.55 8.60 7.72 1s1iD1 GLU 251 HA -0.63 0.26 0.71 -0.75 4.29 3.88 1s1iD1 GLU 251 HB2 -0.09 -0.12 0.19 -0.04 2.09 2.03 1s1iD1 GLU 251 HB3 -0.13 0.02 0.03 -0.04 1.99 1.87 1s1iD1 GLU 251 HG2 -0.02 0.40 0.14 -0.04 2.34 2.82 1s1iD1 GLU 251 HG3 0.00 -0.02 0.00 -0.04 2.34 2.29 1s1iD1 ALA 252 H -0.88 0.40 -0.65 -0.55 8.40 6.72 1s1iD1 ALA 252 HA -0.15 0.10 0.38 -0.75 4.34 3.92 1s1iD1 ALA 252 HB3 -0.06 -0.03 -0.10 -0.04 1.41 1.19 1s1iD1 ALA 253 H -0.08 0.12 -0.24 -0.55 8.40 7.66 1s1iD1 ALA 253 HA 0.12 0.11 0.52 -0.75 4.34 4.34 1s1iD1 ALA 253 HB3 0.22 -0.02 -0.19 -0.04 1.41 1.38 1s1iD1 PHE 254 H 0.14 0.62 -0.35 -0.55 8.34 8.19 1s1iD1 PHE 254 HA -0.10 0.10 0.21 -0.75 4.62 4.09 1s1iD1 PHE 254 HB2 -0.12 -0.06 0.06 -0.04 3.15 2.99 1s1iD1 PHE 254 HB3 -0.20 0.03 -0.10 -0.04 3.06 2.75 1s1iD1 PHE 254 HD2 -0.06 0.16 -0.00 -0.04 7.28 7.33 1s1iD1 PHE 254 HE2 -0.02 0.03 -0.09 -0.04 7.38 7.26 1s1iD1 PHE 254 HZ -0.01 0.01 -0.17 -0.04 7.32 7.10 1s1iD1 THR 255 H 0.08 0.43 0.03 -0.55 8.28 8.26 1s1iD1 THR 255 HA -0.73 0.21 0.33 -0.75 4.39 3.45 1s1iD1 THR 255 HB -0.14 -0.11 -0.15 -0.04 4.32 3.87 1s1iD1 THR 255 HG23 -0.24 -0.10 0.13 -0.04 1.22 0.98 1s1iD1 LYS 256 H -0.00 0.24 0.13 -0.55 8.42 8.23 1s1iD1 LYS 256 HA 0.07 0.18 0.67 -0.75 4.32 4.49 1s1iD1 LYS 256 HB2 0.03 0.11 0.16 -0.04 1.87 2.12 1s1iD1 LYS 256 HB3 0.04 -0.19 0.19 -0.04 1.79 1.79 1s1iD1 LYS 256 HG2 0.07 -0.07 0.13 -0.04 1.46 1.55 1s1iD1 LYS 256 HG3 0.11 0.17 0.05 -0.04 1.46 1.75 1s1iD1 LYS 256 HD2 0.13 -0.18 0.18 -0.04 1.69 1.78 1s1iD1 LYS 256 HD3 0.09 0.07 0.08 -0.04 1.68 1.88 1s1iD1 LYS 256 HE2 0.14 0.06 0.14 -0.04 2.99 3.30 1s1iD1 LYS 256 HE3 0.24 0.28 0.30 -0.04 2.99 3.77 1s1iD1 LEU 257 H -0.03 0.17 -0.06 -0.55 8.37 7.90 1s1iD1 LEU 257 HA -0.03 -0.01 0.24 -0.75 4.35 3.80 1s1iD1 LEU 257 HB2 -0.04 -0.05 -0.22 -0.04 1.64 1.28 1s1iD1 LEU 257 HB3 -0.01 0.36 0.04 -0.04 1.64 1.99 1s1iD1 LEU 257 HG -0.04 0.03 0.13 -0.04 1.64 1.72 1s1iD1 LEU 257 HD13 -0.06 -0.01 0.07 -0.04 0.93 0.90 1s1iD1 LEU 257 HD23 -0.11 0.01 -0.02 -0.04 0.89 0.73 1s1iD1 ASP 258 H 0.01 -0.43 -0.74 -0.55 8.40 6.70 1s1iD1 ASP 258 HA 0.00 0.16 0.65 -0.75 4.63 4.69 1s1iD1 ASP 258 HB2 0.00 0.08 -0.20 -0.04 2.71 2.55 1s1iD1 ASP 258 HB3 0.02 -0.05 -0.10 -0.04 2.70 2.53 1s1iD1 GLN 259 H 0.03 -0.16 -0.09 -0.55 8.47 7.69 1s1iD1 GLN 259 HA 0.03 0.28 0.51 -0.75 4.36 4.43 1s1iD1 GLN 259 HB2 0.04 0.03 0.02 -0.04 2.15 2.20 1s1iD1 GLN 259 HB3 0.06 -0.04 0.13 -0.04 2.02 2.12 1s1iD1 GLN 259 HG2 0.05 0.05 0.08 -0.04 2.40 2.54 1s1iD1 GLN 259 HG3 0.04 0.03 0.04 -0.04 2.39 2.47 1s1iD1 GLN 259 HE21 0.05 0.01 -0.15 -0.04 6.97 6.84 1s1iD1 GLN 259 HE22 0.06 0.08 0.00 -0.04 7.69 7.79