============================================================================= 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. TYR 2 0.840 50.847 35.664 20.073 -99.200 -91.000 TYR 4 0.840 49.232 23.915 22.056 -99.200 -91.000 PHE 8 1.000 45.423 22.123 31.743 -99.200 -91.000 PHE 22 1.000 58.532 -6.497 15.474 -99.200 -91.000 PHE 42 1.000 61.703 4.608 32.779 -99.200 -91.000 PHE 45 1.000 59.076 12.055 25.930 -99.200 -91.000 PHE 50 1.000 55.047 14.199 28.613 -99.200 -91.000 TYR 55 0.840 51.016 -0.228 27.647 -99.200 -91.000 HIS 75 0.900 43.957 11.865 28.483 -99.200 -91.000 PHE 81 1.000 48.292 10.343 24.438 -99.200 -91.000 HIS 88 0.900 61.217 -4.417 12.135 -99.200 -91.000 TYR 95 0.840 55.646 -4.991 9.789 -99.200 -91.000 HIS 109 0.900 41.420 4.478 18.617 -99.200 -91.000 PHE 110 1.000 45.092 9.065 22.087 -99.200 -91.000 PHE 125 1.000 49.953 10.226 18.438 -99.200 -91.000 PHE 126 1.000 57.914 13.003 20.676 -99.200 -91.000 PHE 139 1.000 46.031 14.268 16.473 -99.200 -91.000 PHE 141 1.000 50.928 12.528 13.619 -99.200 -91.000 TYR 143 0.840 57.315 7.716 10.056 -99.200 -91.000 TRP 150 1.040 73.342 7.351 14.760 -99.200 -91.000 TRP6 150 1.020 73.915 7.266 12.464 -99.200 -91.000 PHE 151 1.000 63.456 10.695 16.127 -99.200 -91.000 HIS 162 0.900 69.445 23.479 25.485 -99.200 -91.000 HIS 182 0.900 75.208 10.409 14.925 -99.200 -91.000 PHE 183 1.000 72.963 9.569 7.647 -99.200 -91.000 TYR 197 0.840 58.571 27.775 25.198 -99.200 -91.000 PHE 198 1.000 57.380 18.825 26.266 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shlB1 THR 57 HA -0.29 -0.06 0.18 -0.75 4.39 3.47 1shlB1 THR 57 HB -0.07 0.00 0.09 -0.04 4.32 4.30 1shlB1 THR 57 HG23 -0.03 0.03 0.00 -0.04 1.22 1.18 1shlB1 TYR 58 H -0.01 0.07 0.12 -0.55 8.29 7.92 1shlB1 TYR 58 HA -0.04 0.28 0.87 -0.75 4.56 4.90 1shlB1 TYR 58 HB2 0.00 -0.02 0.08 -0.04 3.06 3.08 1shlB1 TYR 58 HB3 -0.01 -0.05 0.16 -0.04 2.98 3.05 1shlB1 TYR 58 HD2 -0.01 0.02 0.02 -0.04 7.15 7.14 1shlB1 TYR 58 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.78 1shlB1 GLN 59 H 0.03 0.17 -0.02 -0.55 8.47 8.11 1shlB1 GLN 59 HA -0.03 -0.10 0.89 -0.75 4.36 4.37 1shlB1 GLN 59 HB2 0.18 0.17 0.04 -0.04 2.15 2.50 1shlB1 GLN 59 HB3 0.19 -0.10 -0.01 -0.04 2.02 2.06 1shlB1 GLN 59 HG2 0.08 -0.18 0.01 -0.04 2.40 2.27 1shlB1 GLN 59 HG3 0.09 0.13 -0.10 -0.04 2.39 2.46 1shlB1 GLN 59 HE21 0.04 0.01 -0.07 -0.04 6.97 6.91 1shlB1 GLN 59 HE22 0.12 -0.11 -0.11 -0.04 7.69 7.56 1shlB1 TYR 60 H 0.07 0.49 0.21 -0.55 8.29 8.51 1shlB1 TYR 60 HA 0.06 0.04 0.48 -0.75 4.56 4.39 1shlB1 TYR 60 HB2 0.03 -0.06 0.15 -0.04 3.06 3.14 1shlB1 TYR 60 HB3 0.06 0.23 0.04 -0.04 2.98 3.26 1shlB1 TYR 60 HD2 0.01 0.12 -0.08 -0.04 7.15 7.16 1shlB1 TYR 60 HE2 0.01 0.01 -0.13 -0.04 6.85 6.70 1shlB1 ASN 61 H 0.22 0.14 0.23 -0.55 8.53 8.57 1shlB1 ASN 61 HA 0.13 -0.03 0.58 -0.75 4.76 4.68 1shlB1 ASN 61 HB2 0.09 0.00 0.16 -0.04 2.88 3.09 1shlB1 ASN 61 HB3 0.21 0.06 0.22 -0.04 2.79 3.25 1shlB1 ASN 61 HD21 -0.36 0.05 -0.05 -0.04 7.03 6.63 1shlB1 ASN 61 HD22 0.13 0.04 0.01 -0.04 7.74 7.88 1shlB1 MET 62 H 0.13 0.08 0.21 -0.55 8.47 8.35 1shlB1 MET 62 HA 0.29 0.24 0.81 -0.75 4.52 5.10 1shlB1 MET 62 HB2 0.11 -0.02 0.13 -0.04 2.15 2.32 1shlB1 MET 62 HB3 0.12 0.00 0.15 -0.04 2.03 2.26 1shlB1 MET 62 HG2 0.15 0.12 -0.02 -0.04 2.63 2.84 1shlB1 MET 62 HG3 0.13 0.23 0.09 -0.04 2.56 2.96 1shlB1 MET 62 HE3 0.10 -0.01 -0.02 -0.04 2.10 2.13 1shlB1 ASN 63 H 0.04 0.02 -0.10 -0.55 8.53 7.95 1shlB1 ASN 63 HA 0.01 0.15 0.63 -0.75 4.76 4.80 1shlB1 ASN 63 HB2 -0.04 -0.05 0.11 -0.04 2.88 2.86 1shlB1 ASN 63 HB3 -0.17 -0.00 0.19 -0.04 2.79 2.77 1shlB1 ASN 63 HD21 -0.03 -0.03 -0.01 -0.04 7.03 6.92 1shlB1 ASN 63 HD22 -0.03 -0.01 0.01 -0.04 7.74 7.67 1shlB1 PHE 64 H 0.19 0.52 -0.01 -0.55 8.34 8.49 1shlB1 PHE 64 HA 0.02 0.11 0.76 -0.75 4.62 4.75 1shlB1 PHE 64 HB2 0.02 0.07 -0.24 -0.04 3.15 2.96 1shlB1 PHE 64 HB3 0.02 0.08 -0.37 -0.04 3.06 2.75 1shlB1 PHE 64 HD2 0.03 -0.13 -0.30 -0.04 7.28 6.84 1shlB1 PHE 64 HE2 0.04 0.08 -0.04 -0.04 7.38 7.42 1shlB1 PHE 64 HZ 0.04 -0.07 -0.02 -0.04 7.32 7.23 1shlB1 GLU 65 H 0.16 0.11 0.15 -0.55 8.60 8.48 1shlB1 GLU 65 HA 0.05 -0.01 0.43 -0.75 4.29 4.01 1shlB1 GLU 65 HB2 0.09 -0.04 0.23 -0.04 2.09 2.32 1shlB1 GLU 65 HB3 0.07 0.04 0.06 -0.04 1.99 2.12 1shlB1 GLU 65 HG2 0.03 0.00 0.09 -0.04 2.34 2.43 1shlB1 GLU 65 HG3 0.03 -0.03 0.08 -0.04 2.34 2.38 1shlB1 LYS 66 H 0.12 0.53 -0.06 -0.55 8.42 8.46 1shlB1 LYS 66 HA 0.02 0.18 0.79 -0.75 4.32 4.56 1shlB1 LYS 66 HB2 0.01 -0.14 0.05 -0.04 1.87 1.75 1shlB1 LYS 66 HB3 0.02 0.06 0.02 -0.04 1.79 1.85 1shlB1 LYS 66 HG2 0.05 -0.05 -0.17 -0.04 1.46 1.25 1shlB1 LYS 66 HG3 0.04 0.03 -0.16 -0.04 1.46 1.33 1shlB1 LYS 66 HD2 0.02 -0.03 -0.11 -0.04 1.69 1.53 1shlB1 LYS 66 HD3 0.03 -0.05 -0.10 -0.04 1.68 1.52 1shlB1 LYS 66 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 1shlB1 LYS 66 HE3 0.02 0.06 -0.09 -0.04 2.99 2.94 1shlB1 LEU 67 H -0.06 0.28 0.19 -0.55 8.37 8.23 1shlB1 LEU 67 HA -0.09 0.10 0.58 -0.75 4.35 4.19 1shlB1 LEU 67 HB2 -0.22 0.13 0.09 -0.04 1.64 1.59 1shlB1 LEU 67 HB3 -0.57 -0.01 -0.23 -0.04 1.64 0.79 1shlB1 LEU 67 HG -0.19 0.13 0.03 -0.04 1.64 1.57 1shlB1 LEU 67 HD13 -1.01 -0.03 -0.34 -0.04 0.93 -0.49 1shlB1 LEU 67 HD23 -0.19 -0.03 -0.03 -0.04 0.89 0.60 1shlB1 GLY 68 H -0.04 0.11 0.01 -0.55 8.43 7.97 1shlB1 GLY 68 HA2 0.09 -0.01 0.25 -0.51 4.01 3.82 1shlB1 GLY 68 HA3 0.12 0.52 0.93 -0.51 4.01 5.06 1shlB1 LYS 69 H 0.31 0.23 0.23 -0.55 8.42 8.63 1shlB1 LYS 69 HA 0.20 0.13 0.73 -0.75 4.32 4.63 1shlB1 LYS 69 HB2 0.27 0.00 0.13 -0.04 1.87 2.23 1shlB1 LYS 69 HB3 0.43 -0.00 0.04 -0.04 1.79 2.22 1shlB1 LYS 69 HG2 0.15 -0.01 0.01 -0.04 1.46 1.57 1shlB1 LYS 69 HG3 0.14 0.03 0.05 -0.04 1.46 1.63 1shlB1 LYS 69 HD2 0.33 0.03 -0.02 -0.04 1.69 1.99 1shlB1 LYS 69 HD3 0.23 -0.05 -0.06 -0.04 1.68 1.75 1shlB1 LYS 69 HE2 0.10 0.00 -0.04 -0.04 2.99 3.01 1shlB1 LYS 69 HE3 0.08 0.02 -0.02 -0.04 2.99 3.03 1shlB1 CYS 70 H 0.07 0.55 0.17 -0.55 8.50 8.75 1shlB1 CYS 70 HA -0.42 0.36 0.83 -0.75 4.58 4.59 1shlB1 CYS 70 HB2 -0.57 0.05 -0.17 -0.04 2.97 2.24 1shlB1 CYS 70 HB3 -0.10 -0.06 -0.08 -0.04 2.97 2.70 1shlB1 ILE 71 H -0.30 0.64 0.29 -0.55 8.25 8.33 1shlB1 ILE 71 HA 0.08 0.14 0.88 -0.75 4.18 4.54 1shlB1 ILE 71 HB 0.02 -0.02 0.21 -0.04 1.89 2.06 1shlB1 ILE 71 HG12 0.18 -0.03 -0.08 -0.04 1.49 1.53 1shlB1 ILE 71 HG13 0.39 0.04 -0.03 -0.04 1.21 1.57 1shlB1 ILE 71 HG23 0.15 -0.02 -0.19 -0.04 0.93 0.82 1shlB1 ILE 71 HD13 0.27 -0.00 -0.06 -0.04 0.88 1.05 1shlB1 ILE 72 H 0.05 0.73 0.43 -0.55 8.25 8.91 1shlB1 ILE 72 HA -0.05 0.21 1.08 -0.75 4.18 4.67 1shlB1 ILE 72 HB -0.03 -0.01 0.22 -0.04 1.89 2.03 1shlB1 ILE 72 HG12 -0.23 0.01 -0.14 -0.04 1.49 1.08 1shlB1 ILE 72 HG13 -0.15 0.06 -0.25 -0.04 1.21 0.83 1shlB1 ILE 72 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.72 1shlB1 ILE 72 HD13 -0.08 -0.00 -0.14 -0.04 0.88 0.62 1shlB1 ILE 73 H 0.04 0.80 0.36 -0.55 8.25 8.90 1shlB1 ILE 73 HA 0.11 0.14 1.02 -0.75 4.18 4.70 1shlB1 ILE 73 HB 0.07 0.00 0.20 -0.04 1.89 2.12 1shlB1 ILE 73 HG12 -0.02 -0.02 -0.10 -0.04 1.49 1.32 1shlB1 ILE 73 HG13 0.05 0.03 -0.28 -0.04 1.21 0.97 1shlB1 ILE 73 HG23 0.04 -0.03 -0.14 -0.04 0.93 0.76 1shlB1 ILE 73 HD13 0.03 -0.00 -0.08 -0.04 0.88 0.79 1shlB1 ASN 74 H 0.05 0.82 0.28 -0.55 8.53 9.13 1shlB1 ASN 74 HA 0.02 0.22 0.97 -0.75 4.76 5.21 1shlB1 ASN 74 HB2 0.00 0.01 -0.04 -0.04 2.88 2.82 1shlB1 ASN 74 HB3 -0.00 0.06 0.22 -0.04 2.79 3.02 1shlB1 ASN 74 HD21 -0.01 -0.10 -0.17 -0.04 7.03 6.71 1shlB1 ASN 74 HD22 -0.02 0.04 -0.03 -0.04 7.74 7.69 1shlB1 ASN 75 H 0.02 0.84 0.31 -0.55 8.53 9.16 1shlB1 ASN 75 HA -0.15 -0.16 1.00 -0.75 4.76 4.69 1shlB1 ASN 75 HB2 0.11 0.14 0.31 -0.04 2.88 3.41 1shlB1 ASN 75 HB3 -0.40 0.04 -0.03 -0.04 2.79 2.35 1shlB1 ASN 75 HD21 0.06 -0.08 0.00 -0.04 7.03 6.97 1shlB1 ASN 75 HD22 0.18 0.34 0.08 -0.04 7.74 8.29 1shlB1 LYS 76 H -0.16 0.04 0.24 -0.55 8.42 7.99 1shlB1 LYS 76 HA 0.03 0.23 0.92 -0.75 4.32 4.75 1shlB1 LYS 76 HB2 -0.02 -0.00 -0.02 -0.04 1.87 1.79 1shlB1 LYS 76 HB3 -0.05 -0.01 0.14 -0.04 1.79 1.83 1shlB1 LYS 76 HG2 0.01 -0.01 -0.21 -0.04 1.46 1.20 1shlB1 LYS 76 HG3 0.01 0.09 -0.01 -0.04 1.46 1.51 1shlB1 LYS 76 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 1shlB1 LYS 76 HD3 -0.01 0.05 -0.03 -0.04 1.68 1.65 1shlB1 LYS 76 HE2 0.01 -0.01 -0.11 -0.04 2.99 2.84 1shlB1 LYS 76 HE3 -0.00 -0.15 -0.00 -0.04 2.99 2.80 1shlB1 ASN 77 H -0.19 0.03 0.19 -0.55 8.53 8.01 1shlB1 ASN 77 HA 0.07 0.16 0.80 -0.75 4.76 5.03 1shlB1 ASN 77 HB2 -0.08 -0.02 0.10 -0.04 2.88 2.85 1shlB1 ASN 77 HB3 -0.01 0.08 -0.01 -0.04 2.79 2.81 1shlB1 ASN 77 HD21 -0.02 0.03 -0.02 -0.04 7.03 6.98 1shlB1 ASN 77 HD22 -0.04 0.01 0.04 -0.04 7.74 7.70 1shlB1 PHE 78 H 0.24 0.25 0.08 -0.55 8.34 8.36 1shlB1 PHE 78 HA 0.05 0.11 0.95 -0.75 4.62 4.97 1shlB1 PHE 78 HB2 0.03 0.12 -0.12 -0.04 3.15 3.14 1shlB1 PHE 78 HB3 0.05 0.06 0.00 -0.04 3.06 3.13 1shlB1 PHE 78 HD2 0.10 0.13 -0.16 -0.04 7.28 7.31 1shlB1 PHE 78 HE2 0.03 0.12 -0.26 -0.04 7.38 7.23 1shlB1 PHE 78 HZ -0.04 -0.05 -0.01 -0.04 7.32 7.17 1shlB1 ASP 79 H 0.15 0.61 0.27 -0.55 8.40 8.89 1shlB1 ASP 79 HA 0.06 0.01 0.47 -0.75 4.63 4.43 1shlB1 ASP 79 HB2 0.10 0.11 0.25 -0.04 2.71 3.13 1shlB1 ASP 79 HB3 0.06 -0.09 0.06 -0.04 2.70 2.68 1shlB1 LYS 80 H 0.05 0.14 0.22 -0.55 8.42 8.27 1shlB1 LYS 80 HA 0.03 0.14 0.34 -0.75 4.32 4.08 1shlB1 LYS 80 HB2 0.02 -0.04 0.10 -0.04 1.87 1.92 1shlB1 LYS 80 HB3 0.02 0.05 0.06 -0.04 1.79 1.88 1shlB1 LYS 80 HG2 0.03 0.02 0.16 -0.04 1.46 1.63 1shlB1 LYS 80 HG3 0.02 -0.01 0.10 -0.04 1.46 1.54 1shlB1 LYS 80 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 1shlB1 LYS 80 HD3 0.01 0.02 0.04 -0.04 1.68 1.72 1shlB1 LYS 80 HE2 0.02 0.03 0.05 -0.04 2.99 3.04 1shlB1 LYS 80 HE3 0.02 -0.01 0.05 -0.04 2.99 3.00 1shlB1 VAL 81 H 0.04 0.01 -0.35 -0.55 8.24 7.39 1shlB1 VAL 81 HA 0.02 0.07 0.29 -0.75 4.13 3.75 1shlB1 VAL 81 HB 0.05 0.07 -0.10 -0.04 2.12 2.10 1shlB1 VAL 81 HG13 0.02 0.01 0.04 -0.04 0.97 1.00 1shlB1 VAL 81 HG23 0.04 -0.03 0.00 -0.04 0.95 0.92 1shlB1 THR 82 H 0.07 0.59 -0.27 -0.55 8.28 8.12 1shlB1 THR 82 HA 0.09 0.09 0.41 -0.75 4.39 4.22 1shlB1 THR 82 HB 0.20 -0.02 0.01 -0.04 4.32 4.46 1shlB1 THR 82 HG23 0.19 -0.00 -0.15 -0.04 1.22 1.21 1shlB1 GLY 83 H -0.00 0.47 -0.24 -0.55 8.43 8.12 1shlB1 GLY 83 HA2 -0.04 0.04 0.26 -0.51 4.01 3.76 1shlB1 GLY 83 HA3 -0.05 0.06 0.37 -0.51 4.01 3.88 1shlB1 MET 84 H -0.13 0.03 -0.44 -0.55 8.47 7.39 1shlB1 MET 84 HA -0.42 0.13 0.75 -0.75 4.52 4.22 1shlB1 MET 84 HB2 -0.41 -0.06 -0.08 -0.04 2.15 1.56 1shlB1 MET 84 HB3 -1.07 0.02 -0.02 -0.04 2.03 0.93 1shlB1 MET 84 HG2 -0.52 0.01 -0.20 -0.04 2.63 1.88 1shlB1 MET 84 HG3 -1.41 -0.07 -0.08 -0.04 2.56 0.96 1shlB1 MET 84 HE3 -1.18 -0.03 0.00 -0.04 2.10 0.86 1shlB1 GLY 85 H -0.17 0.11 0.10 -0.55 8.43 7.93 1shlB1 GLY 85 HA2 0.03 0.12 0.64 -0.51 4.01 4.29 1shlB1 GLY 85 HA3 0.00 0.04 0.33 -0.51 4.01 3.88 1shlB1 VAL 86 H 0.06 0.08 0.17 -0.55 8.24 7.99 1shlB1 VAL 86 HA 0.15 0.19 0.57 -0.75 4.13 4.29 1shlB1 VAL 86 HB 0.04 -0.02 0.09 -0.04 2.12 2.18 1shlB1 VAL 86 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.84 1shlB1 VAL 86 HG23 0.04 0.00 0.10 -0.04 0.95 1.05 1shlB1 ARG 87 H 0.11 0.47 0.25 -0.55 8.46 8.74 1shlB1 ARG 87 HA -0.02 0.18 0.83 -0.75 4.34 4.58 1shlB1 ARG 87 HB2 0.07 0.06 0.35 -0.04 1.90 2.34 1shlB1 ARG 87 HB3 -0.05 -0.08 0.17 -0.04 1.80 1.80 1shlB1 ARG 87 HG2 -0.33 -0.00 -0.00 -0.04 1.67 1.30 1shlB1 ARG 87 HG3 -0.37 0.11 -0.06 -0.04 1.67 1.31 1shlB1 ARG 87 HD2 -1.15 -0.11 -0.25 -0.04 3.22 1.66 1shlB1 ARG 87 HD3 -0.04 0.20 0.01 -0.04 3.22 3.34 1shlB1 ASN 88 H -0.00 0.31 -0.06 -0.55 8.53 8.23 1shlB1 ASN 88 HA -0.00 -0.05 0.39 -0.75 4.76 4.34 1shlB1 ASN 88 HB2 -0.02 0.07 0.11 -0.04 2.88 3.00 1shlB1 ASN 88 HB3 -0.02 0.03 0.02 -0.04 2.79 2.78 1shlB1 ASN 88 HD21 0.00 -0.00 0.00 -0.04 7.03 6.99 1shlB1 ASN 88 HD22 -0.01 0.06 0.03 -0.04 7.74 7.79 1shlB1 GLY 89 H -0.01 0.09 0.19 -0.55 8.43 8.16 1shlB1 GLY 89 HA2 -0.01 0.04 0.40 -0.51 4.01 3.93 1shlB1 GLY 89 HA3 -0.03 0.28 0.68 -0.51 4.01 4.43 1shlB1 THR 90 H -0.01 0.45 -0.19 -0.55 8.28 7.97 1shlB1 THR 90 HA -0.00 0.05 0.38 -0.75 4.39 4.07 1shlB1 THR 90 HB -0.01 0.17 0.06 -0.04 4.32 4.50 1shlB1 THR 90 HG23 -0.00 0.01 -0.12 -0.04 1.22 1.06 1shlB1 ASP 91 H -0.00 0.09 -0.11 -0.55 8.40 7.84 1shlB1 ASP 91 HA 0.00 0.09 0.45 -0.75 4.63 4.42 1shlB1 ASP 91 HB2 0.00 -0.04 0.05 -0.04 2.71 2.68 1shlB1 ASP 91 HB3 0.01 0.08 -0.04 -0.04 2.70 2.71 1shlB1 LYS 92 H 0.00 0.12 -0.29 -0.55 8.42 7.69 1shlB1 LYS 92 HA 0.02 0.07 0.43 -0.75 4.32 4.08 1shlB1 LYS 92 HB2 0.00 -0.07 0.11 -0.04 1.87 1.88 1shlB1 LYS 92 HB3 0.00 0.17 0.13 -0.04 1.79 2.05 1shlB1 LYS 92 HG2 0.01 0.06 0.03 -0.04 1.46 1.52 1shlB1 LYS 92 HG3 0.01 0.04 -0.06 -0.04 1.46 1.41 1shlB1 LYS 92 HD2 0.01 0.05 0.03 -0.04 1.69 1.73 1shlB1 LYS 92 HD3 0.01 -0.11 0.18 -0.04 1.68 1.72 1shlB1 LYS 92 HE2 0.01 -0.11 -0.04 -0.04 2.99 2.81 1shlB1 LYS 92 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 1shlB1 ASP 93 H 0.01 0.30 -0.16 -0.55 8.40 8.01 1shlB1 ASP 93 HA 0.01 0.06 0.43 -0.75 4.63 4.38 1shlB1 ASP 93 HB2 0.01 0.17 0.21 -0.04 2.71 3.06 1shlB1 ASP 93 HB3 0.02 -0.01 -0.03 -0.04 2.70 2.64 1shlB1 ALA 94 H 0.01 0.72 0.02 -0.55 8.40 8.61 1shlB1 ALA 94 HA 0.01 -0.00 0.30 -0.75 4.34 3.89 1shlB1 ALA 94 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1shlB1 GLU 95 H 0.05 0.44 -0.43 -0.55 8.60 8.11 1shlB1 GLU 95 HA 0.31 0.03 0.42 -0.75 4.29 4.30 1shlB1 GLU 95 HB2 0.06 0.21 0.13 -0.04 2.09 2.46 1shlB1 GLU 95 HB3 0.06 0.03 -0.03 -0.04 1.99 2.01 1shlB1 GLU 95 HG2 0.30 -0.03 0.02 -0.04 2.34 2.59 1shlB1 GLU 95 HG3 0.10 -0.02 -0.02 -0.04 2.34 2.36 1shlB1 ALA 96 H 0.02 0.56 0.01 -0.55 8.40 8.43 1shlB1 ALA 96 HA -0.05 0.03 0.51 -0.75 4.34 4.07 1shlB1 ALA 96 HB3 -0.01 0.02 0.10 -0.04 1.41 1.47 1shlB1 LEU 97 H 0.00 0.59 -0.25 -0.55 8.37 8.16 1shlB1 LEU 97 HA 0.03 0.03 0.34 -0.75 4.35 3.99 1shlB1 LEU 97 HB2 -0.04 0.10 0.05 -0.04 1.64 1.70 1shlB1 LEU 97 HB3 -0.19 -0.04 -0.09 -0.04 1.64 1.28 1shlB1 LEU 97 HG -0.03 0.09 -0.03 -0.04 1.64 1.63 1shlB1 LEU 97 HD13 -0.07 -0.03 -0.16 -0.04 0.93 0.63 1shlB1 LEU 97 HD23 -0.09 -0.01 -0.06 -0.04 0.89 0.68 1shlB1 PHE 98 H 0.13 0.50 -0.09 -0.55 8.34 8.33 1shlB1 PHE 98 HA -0.04 0.01 0.40 -0.75 4.62 4.24 1shlB1 PHE 98 HB2 -0.05 -0.05 0.02 -0.04 3.15 3.02 1shlB1 PHE 98 HB3 -0.05 0.22 0.17 -0.04 3.06 3.35 1shlB1 PHE 98 HD2 -0.02 -0.03 -0.01 -0.04 7.28 7.18 1shlB1 PHE 98 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.27 1shlB1 PHE 98 HZ -0.02 -0.01 -0.04 -0.04 7.32 7.22 1shlB1 LYS 99 H -0.52 0.53 -0.15 -0.55 8.42 7.73 1shlB1 LYS 99 HA -0.77 0.02 0.46 -0.75 4.32 3.27 1shlB1 LYS 99 HB2 -0.29 0.15 0.20 -0.04 1.87 1.88 1shlB1 LYS 99 HB3 -0.24 -0.00 -0.02 -0.04 1.79 1.48 1shlB1 LYS 99 HG2 -0.35 -0.02 0.04 -0.04 1.46 1.09 1shlB1 LYS 99 HG3 -0.80 -0.03 0.04 -0.04 1.46 0.63 1shlB1 LYS 99 HD2 -0.14 0.03 -0.07 -0.04 1.69 1.47 1shlB1 LYS 99 HD3 -0.13 -0.01 -0.01 -0.04 1.68 1.49 1shlB1 LYS 99 HE2 -0.09 -0.00 -0.01 -0.04 2.99 2.84 1shlB1 LYS 99 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.87 1shlB1 CYS 100 H -0.12 0.55 -0.16 -0.55 8.50 8.22 1shlB1 CYS 100 HA -0.11 0.04 0.38 -0.75 4.58 4.14 1shlB1 CYS 100 HB2 -0.06 0.06 0.13 -0.04 2.97 3.06 1shlB1 CYS 100 HB3 0.05 0.05 0.19 -0.04 2.97 3.22 1shlB1 PHE 101 H 0.21 0.76 -0.03 -0.55 8.34 8.73 1shlB1 PHE 101 HA -0.08 0.04 0.41 -0.75 4.62 4.23 1shlB1 PHE 101 HB2 -0.17 0.11 0.05 -0.04 3.15 3.10 1shlB1 PHE 101 HB3 -0.24 -0.04 -0.09 -0.04 3.06 2.64 1shlB1 PHE 101 HD2 -0.85 0.09 -0.05 -0.04 7.28 6.43 1shlB1 PHE 101 HE2 -0.53 -0.02 -0.12 -0.04 7.38 6.67 1shlB1 PHE 101 HZ -1.28 -0.03 -0.12 -0.04 7.32 5.84 1shlB1 ARG 102 H 0.05 0.56 -0.22 -0.55 8.46 8.29 1shlB1 ARG 102 HA 0.12 0.13 0.49 -0.75 4.34 4.34 1shlB1 ARG 102 HB2 0.05 0.25 0.21 -0.04 1.90 2.37 1shlB1 ARG 102 HB3 -0.07 0.07 0.12 -0.04 1.80 1.89 1shlB1 ARG 102 HG2 0.09 0.06 0.12 -0.04 1.67 1.91 1shlB1 ARG 102 HG3 0.21 -0.09 0.06 -0.04 1.67 1.81 1shlB1 ARG 102 HD2 0.02 0.02 -0.08 -0.04 3.22 3.14 1shlB1 ARG 102 HD3 0.09 -0.06 0.00 -0.04 3.22 3.21 1shlB1 SER 103 H -0.06 0.41 -0.27 -0.55 8.46 8.00 1shlB1 SER 103 HA -0.04 0.01 0.37 -0.75 4.49 4.07 1shlB1 SER 103 HB2 -0.08 -0.06 0.11 -0.04 3.95 3.88 1shlB1 SER 103 HB3 -0.09 0.17 0.20 -0.04 3.93 4.16 1shlB1 LEU 104 H -0.09 0.26 -0.22 -0.55 8.37 7.77 1shlB1 LEU 104 HA -0.11 0.04 0.54 -0.75 4.35 4.07 1shlB1 LEU 104 HB2 -0.13 0.06 0.10 -0.04 1.64 1.62 1shlB1 LEU 104 HB3 -0.36 -0.00 -0.01 -0.04 1.64 1.23 1shlB1 LEU 104 HG -0.32 0.10 -0.03 -0.04 1.64 1.35 1shlB1 LEU 104 HD13 -1.00 -0.04 -0.06 -0.04 0.93 -0.22 1shlB1 LEU 104 HD23 -0.14 -0.01 -0.02 -0.04 0.89 0.68 1shlB1 GLY 105 H -0.02 0.32 -0.34 -0.55 8.43 7.84 1shlB1 GLY 105 HA2 -0.04 0.03 0.28 -0.51 4.01 3.77 1shlB1 GLY 105 HA3 -0.12 0.15 0.89 -0.51 4.01 4.42 1shlB1 PHE 106 H 0.10 0.28 0.10 -0.55 8.34 8.27 1shlB1 PHE 106 HA 0.00 0.15 0.58 -0.75 4.62 4.60 1shlB1 PHE 106 HB2 0.05 0.12 -0.14 -0.04 3.15 3.14 1shlB1 PHE 106 HB3 0.04 -0.09 -0.23 -0.04 3.06 2.73 1shlB1 PHE 106 HD2 -0.12 0.10 -0.34 -0.04 7.28 6.88 1shlB1 PHE 106 HE2 -0.50 -0.01 -0.26 -0.04 7.38 6.57 1shlB1 PHE 106 HZ 0.03 -0.03 -0.20 -0.04 7.32 7.08 1shlB1 ASP 107 H 0.19 0.51 0.23 -0.55 8.40 8.79 1shlB1 ASP 107 HA 0.09 0.15 0.86 -0.75 4.63 4.98 1shlB1 ASP 107 HB2 0.10 -0.07 0.13 -0.04 2.71 2.83 1shlB1 ASP 107 HB3 0.06 -0.00 0.01 -0.04 2.70 2.73 1shlB1 VAL 108 H 0.11 0.20 0.06 -0.55 8.24 8.06 1shlB1 VAL 108 HA 0.04 0.24 0.58 -0.75 4.13 4.24 1shlB1 VAL 108 HB 0.17 -0.03 0.05 -0.04 2.12 2.27 1shlB1 VAL 108 HG13 0.06 -0.02 -0.10 -0.04 0.97 0.86 1shlB1 VAL 108 HG23 0.18 0.06 -0.15 -0.04 0.95 1.00 1shlB1 ILE 109 H -0.00 0.61 0.40 -0.55 8.25 8.70 1shlB1 ILE 109 HA -0.14 0.14 0.80 -0.75 4.18 4.23 1shlB1 ILE 109 HB 0.09 -0.07 0.11 -0.04 1.89 1.98 1shlB1 ILE 109 HG12 0.06 0.07 -0.11 -0.04 1.49 1.47 1shlB1 ILE 109 HG13 0.11 -0.01 -0.05 -0.04 1.21 1.21 1shlB1 ILE 109 HG23 -0.35 -0.00 -0.03 -0.04 0.93 0.51 1shlB1 ILE 109 HD13 -0.00 0.06 -0.19 -0.04 0.88 0.70 1shlB1 VAL 110 H -0.27 0.21 0.11 -0.55 8.24 7.74 1shlB1 VAL 110 HA -0.06 0.26 1.22 -0.75 4.13 4.79 1shlB1 VAL 110 HB -0.22 -0.02 0.10 -0.04 2.12 1.95 1shlB1 VAL 110 HG13 -0.06 -0.01 -0.11 -0.04 0.97 0.75 1shlB1 VAL 110 HG23 -0.21 0.01 -0.16 -0.04 0.95 0.55 1shlB1 TYR 111 H 0.17 0.80 0.40 -0.55 8.29 9.10 1shlB1 TYR 111 HA -0.03 0.15 0.86 -0.75 4.56 4.79 1shlB1 TYR 111 HB2 -0.00 0.01 0.17 -0.04 3.06 3.19 1shlB1 TYR 111 HB3 -0.01 -0.07 0.01 -0.04 2.98 2.87 1shlB1 TYR 111 HD2 -0.00 0.07 -0.04 -0.04 7.15 7.14 1shlB1 TYR 111 HE2 0.02 0.02 -0.07 -0.04 6.85 6.78 1shlB1 ASN 112 H 0.06 0.24 0.17 -0.55 8.53 8.46 1shlB1 ASN 112 HA 0.01 0.26 1.16 -0.75 4.76 5.44 1shlB1 ASN 112 HB2 -0.02 0.00 0.05 -0.04 2.88 2.87 1shlB1 ASN 112 HB3 -0.03 -0.00 0.12 -0.04 2.79 2.83 1shlB1 ASN 112 HD21 -0.08 0.12 -0.25 -0.04 7.03 6.77 1shlB1 ASN 112 HD22 -0.05 -0.01 -0.04 -0.04 7.74 7.59 1shlB1 ASP 113 H -0.06 0.56 0.36 -0.55 8.40 8.71 1shlB1 ASP 113 HA -0.18 -0.02 0.45 -0.75 4.63 4.13 1shlB1 ASP 113 HB2 -0.05 0.16 -0.02 -0.04 2.71 2.75 1shlB1 ASP 113 HB3 -0.10 0.02 0.28 -0.04 2.70 2.86 1shlB1 CYS 114 H -0.03 0.07 -0.15 -0.55 8.50 7.84 1shlB1 CYS 114 HA -0.00 0.15 0.45 -0.75 4.58 4.43 1shlB1 CYS 114 HB2 0.01 0.02 -0.02 -0.04 2.97 2.93 1shlB1 CYS 114 HB3 -0.01 -0.04 -0.00 -0.04 2.97 2.88 1shlB1 SER 115 H 0.00 0.17 0.20 -0.55 8.46 8.29 1shlB1 SER 115 HA 0.02 -0.06 0.72 -0.75 4.49 4.42 1shlB1 SER 115 HB2 0.02 -0.03 0.19 -0.04 3.95 4.09 1shlB1 SER 115 HB3 0.01 0.20 0.17 -0.04 3.93 4.28 1shlB1 CYS 116 H 0.04 0.15 0.12 -0.55 8.50 8.26 1shlB1 CYS 116 HA 0.04 0.17 0.46 -0.75 4.58 4.50 1shlB1 CYS 116 HB2 0.03 -0.01 0.04 -0.04 2.97 2.98 1shlB1 CYS 116 HB3 0.02 0.15 -0.14 -0.04 2.97 2.96 1shlB1 ALA 117 H 0.02 0.06 -0.07 -0.55 8.40 7.86 1shlB1 ALA 117 HA 0.01 0.16 0.42 -0.75 4.34 4.18 1shlB1 ALA 117 HB3 0.01 0.04 0.04 -0.04 1.41 1.45 1shlB1 LYS 118 H 0.00 -0.04 -0.33 -0.55 8.42 7.51 1shlB1 LYS 118 HA -0.02 0.13 0.51 -0.75 4.32 4.18 1shlB1 LYS 118 HB2 -0.00 -0.19 0.12 -0.04 1.87 1.76 1shlB1 LYS 118 HB3 -0.03 0.08 -0.07 -0.04 1.79 1.73 1shlB1 LYS 118 HG2 0.00 0.03 0.02 -0.04 1.46 1.47 1shlB1 LYS 118 HG3 0.02 0.03 0.03 -0.04 1.46 1.49 1shlB1 LYS 118 HD2 -0.09 -0.01 -0.10 -0.04 1.69 1.46 1shlB1 LYS 118 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 1shlB1 LYS 118 HE2 0.15 -0.01 -0.03 -0.04 2.99 3.05 1shlB1 LYS 118 HE3 0.13 0.06 -0.02 -0.04 2.99 3.11 1shlB1 MET 119 H 0.00 0.40 -0.21 -0.55 8.47 8.11 1shlB1 MET 119 HA -0.05 0.03 0.28 -0.75 4.52 4.03 1shlB1 MET 119 HB2 0.04 0.07 0.05 -0.04 2.15 2.27 1shlB1 MET 119 HB3 0.05 0.04 -0.07 -0.04 2.03 2.01 1shlB1 MET 119 HG2 0.01 -0.03 -0.05 -0.04 2.63 2.51 1shlB1 MET 119 HG3 0.02 0.09 -0.04 -0.04 2.56 2.58 1shlB1 MET 119 HE3 0.07 -0.01 -0.23 -0.04 2.10 1.90 1shlB1 GLN 120 H 0.02 0.32 -0.36 -0.55 8.47 7.90 1shlB1 GLN 120 HA 0.09 0.09 0.41 -0.75 4.36 4.20 1shlB1 GLN 120 HB2 0.02 0.02 0.11 -0.04 2.15 2.26 1shlB1 GLN 120 HB3 0.06 0.02 -0.06 -0.04 2.02 2.00 1shlB1 GLN 120 HG2 0.05 0.07 -0.01 -0.04 2.40 2.47 1shlB1 GLN 120 HG3 0.04 -0.05 -0.07 -0.04 2.39 2.27 1shlB1 GLN 120 HE21 0.06 -0.04 -0.26 -0.04 6.97 6.69 1shlB1 GLN 120 HE22 0.05 -0.05 -0.14 -0.04 7.69 7.51 1shlB1 ASP 121 H -0.02 0.51 -0.03 -0.55 8.40 8.31 1shlB1 ASP 121 HA -0.08 0.05 0.44 -0.75 4.63 4.28 1shlB1 ASP 121 HB2 -0.02 -0.00 0.11 -0.04 2.71 2.75 1shlB1 ASP 121 HB3 -0.03 -0.02 0.18 -0.04 2.70 2.79 1shlB1 LEU 122 H -0.07 0.69 -0.02 -0.55 8.37 8.42 1shlB1 LEU 122 HA -0.09 -0.01 0.40 -0.75 4.35 3.89 1shlB1 LEU 122 HB2 -0.18 0.26 0.07 -0.04 1.64 1.74 1shlB1 LEU 122 HB3 -0.11 0.08 0.08 -0.04 1.64 1.65 1shlB1 LEU 122 HG -0.41 0.02 -0.16 -0.04 1.64 1.05 1shlB1 LEU 122 HD13 -0.58 -0.01 -0.02 -0.04 0.93 0.28 1shlB1 LEU 122 HD23 -0.83 -0.03 -0.12 -0.04 0.89 -0.14 1shlB1 LEU 123 H -0.01 0.49 -0.19 -0.55 8.37 8.11 1shlB1 LEU 123 HA 0.21 0.00 0.35 -0.75 4.35 4.16 1shlB1 LEU 123 HB2 0.15 0.10 0.16 -0.04 1.64 2.01 1shlB1 LEU 123 HB3 0.43 0.07 0.02 -0.04 1.64 2.13 1shlB1 LEU 123 HG 0.15 -0.06 0.03 -0.04 1.64 1.72 1shlB1 LEU 123 HD13 0.28 0.01 -0.07 -0.04 0.93 1.11 1shlB1 LEU 123 HD23 0.48 -0.01 -0.06 -0.04 0.89 1.26 1shlB1 LYS 124 H -0.30 0.51 -0.13 -0.55 8.42 7.94 1shlB1 LYS 124 HA -0.65 0.05 0.41 -0.75 4.32 3.38 1shlB1 LYS 124 HB2 -0.64 0.11 0.14 -0.04 1.87 1.44 1shlB1 LYS 124 HB3 -0.25 0.02 0.08 -0.04 1.79 1.60 1shlB1 LYS 124 HG2 -0.21 0.02 0.00 -0.04 1.46 1.23 1shlB1 LYS 124 HG3 -0.37 -0.01 0.03 -0.04 1.46 1.07 1shlB1 LYS 124 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.57 1shlB1 LYS 124 HD3 -0.10 -0.04 -0.03 -0.04 1.68 1.46 1shlB1 LYS 124 HE2 -0.09 0.02 -0.11 -0.04 2.99 2.77 1shlB1 LYS 124 HE3 -0.07 0.03 -0.07 -0.04 2.99 2.85 1shlB1 LYS 125 H -0.12 0.58 -0.18 -0.55 8.42 8.15 1shlB1 LYS 125 HA -0.06 0.04 0.47 -0.75 4.32 4.02 1shlB1 LYS 125 HB2 -0.03 0.19 0.14 -0.04 1.87 2.13 1shlB1 LYS 125 HB3 0.00 -0.05 -0.03 -0.04 1.79 1.67 1shlB1 LYS 125 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.40 1shlB1 LYS 125 HG3 -0.05 -0.02 -0.01 -0.04 1.46 1.34 1shlB1 LYS 125 HD2 -0.01 -0.00 -0.08 -0.04 1.69 1.55 1shlB1 LYS 125 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 1shlB1 LYS 125 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.91 1shlB1 LYS 125 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 1shlB1 ALA 126 H -0.00 0.37 -0.22 -0.55 8.40 8.01 1shlB1 ALA 126 HA 0.13 0.01 0.56 -0.75 4.34 4.28 1shlB1 ALA 126 HB3 0.29 0.02 0.06 -0.04 1.41 1.74 1shlB1 SER 127 H -0.28 0.47 -0.20 -0.55 8.46 7.90 1shlB1 SER 127 HA -0.35 0.02 0.35 -0.75 4.49 3.76 1shlB1 SER 127 HB2 -0.70 0.13 -0.08 -0.04 3.95 3.25 1shlB1 SER 127 HB3 -1.29 -0.03 -0.04 -0.04 3.93 2.52 1shlB1 GLU 128 H -0.07 0.12 -0.62 -0.55 8.60 7.48 1shlB1 GLU 128 HA -0.03 0.15 0.80 -0.75 4.29 4.46 1shlB1 GLU 128 HB2 -0.04 0.02 0.10 -0.04 2.09 2.13 1shlB1 GLU 128 HB3 -0.02 -0.11 0.12 -0.04 1.99 1.94 1shlB1 GLU 128 HG2 -0.04 -0.04 0.04 -0.04 2.34 2.27 1shlB1 GLU 128 HG3 -0.09 0.12 -0.06 -0.04 2.34 2.27 1shlB1 GLU 129 H 0.08 0.27 -0.36 -0.55 8.60 8.04 1shlB1 GLU 129 HA -0.00 0.01 0.53 -0.75 4.29 4.07 1shlB1 GLU 129 HB2 0.06 0.33 0.14 -0.04 2.09 2.57 1shlB1 GLU 129 HB3 -0.25 -0.04 -0.09 -0.04 1.99 1.57 1shlB1 GLU 129 HG2 -0.04 -0.09 0.07 -0.04 2.34 2.24 1shlB1 GLU 129 HG3 0.00 0.07 0.05 -0.04 2.34 2.42 1shlB1 ASP 130 H -0.05 0.11 0.11 -0.55 8.40 8.02 1shlB1 ASP 130 HA 0.05 0.15 0.84 -0.75 4.63 4.92 1shlB1 ASP 130 HB2 0.01 0.05 0.10 -0.04 2.71 2.82 1shlB1 ASP 130 HB3 -0.01 -0.01 0.21 -0.04 2.70 2.84 1shlB1 HIS 131 H 0.18 0.25 0.05 -0.55 8.41 8.34 1shlB1 HIS 131 HA 0.02 0.11 0.59 -0.75 4.63 4.60 1shlB1 HIS 131 HB2 -0.01 0.04 -0.21 -0.04 3.26 3.04 1shlB1 HIS 131 HB3 -0.02 0.09 0.02 -0.04 3.20 3.24 1shlB1 HIS 131 HD2 -0.00 0.26 -0.29 -0.04 6.97 6.88 1shlB1 HIS 131 HE1 0.13 -0.10 -0.05 -0.04 7.75 7.68 1shlB1 THR 132 H 0.07 0.01 -0.32 -0.55 8.28 7.49 1shlB1 THR 132 HA 0.10 0.23 0.35 -0.75 4.39 4.32 1shlB1 THR 132 HB 0.07 -0.06 0.05 -0.04 4.32 4.33 1shlB1 THR 132 HG23 0.10 0.01 -0.03 -0.04 1.22 1.26 1shlB1 ASN 133 H 0.07 0.06 -0.25 -0.55 8.53 7.87 1shlB1 ASN 133 HA 0.29 0.17 0.70 -0.75 4.76 5.17 1shlB1 ASN 133 HB2 0.10 -0.10 0.21 -0.04 2.88 3.05 1shlB1 ASN 133 HB3 0.09 -0.01 0.05 -0.04 2.79 2.88 1shlB1 ASN 133 HD21 0.02 0.01 -0.03 -0.04 7.03 6.99 1shlB1 ASN 133 HD22 0.04 -0.02 0.00 -0.04 7.74 7.72 1shlB1 ALA 134 H -0.02 0.55 -0.48 -0.55 8.40 7.90 1shlB1 ALA 134 HA -0.02 0.26 0.85 -0.75 4.34 4.69 1shlB1 ALA 134 HB3 0.03 0.01 -0.04 -0.04 1.41 1.38 1shlB1 ALA 135 H -0.12 0.32 0.16 -0.55 8.40 8.21 1shlB1 ALA 135 HA -0.83 0.11 0.62 -0.75 4.34 3.48 1shlB1 ALA 135 HB3 0.03 -0.00 0.16 -0.04 1.41 1.55 1shlB1 CYS 136 H -0.06 0.43 0.23 -0.55 8.50 8.56 1shlB1 CYS 136 HA -0.08 0.16 0.56 -0.75 4.58 4.46 1shlB1 CYS 136 HB2 0.00 0.08 0.19 -0.04 2.97 3.19 1shlB1 CYS 136 HB3 -0.05 0.05 -0.17 -0.04 2.97 2.75 1shlB1 PHE 137 H 0.04 0.56 0.30 -0.55 8.34 8.69 1shlB1 PHE 137 HA 0.06 0.12 0.80 -0.75 4.62 4.85 1shlB1 PHE 137 HB2 -0.12 0.04 -0.03 -0.04 3.15 2.99 1shlB1 PHE 137 HB3 -0.28 0.05 0.08 -0.04 3.06 2.87 1shlB1 PHE 137 HD2 -0.34 -0.05 -0.04 -0.04 7.28 6.80 1shlB1 PHE 137 HE2 -0.61 -0.06 -0.14 -0.04 7.38 6.53 1shlB1 PHE 137 HZ -0.25 -0.09 -0.12 -0.04 7.32 6.81 1shlB1 ALA 138 H -0.66 0.79 0.35 -0.55 8.40 8.33 1shlB1 ALA 138 HA -0.68 0.24 1.16 -0.75 4.34 4.30 1shlB1 ALA 138 HB3 -0.44 -0.02 -0.03 -0.04 1.41 0.88 1shlB1 CYS 139 H -0.68 0.75 0.39 -0.55 8.50 8.41 1shlB1 CYS 139 HA -0.37 0.18 0.93 -0.75 4.58 4.57 1shlB1 CYS 139 HB2 -0.33 0.03 -0.05 -0.04 2.97 2.58 1shlB1 CYS 139 HB3 -0.61 0.04 0.09 -0.04 2.97 2.45 1shlB1 ILE 140 H -0.13 0.91 0.41 -0.55 8.25 8.90 1shlB1 ILE 140 HA 0.09 0.25 1.14 -0.75 4.18 4.90 1shlB1 ILE 140 HB -0.18 -0.07 0.15 -0.04 1.89 1.75 1shlB1 ILE 140 HG12 -0.37 0.01 -0.10 -0.04 1.49 0.99 1shlB1 ILE 140 HG13 -0.43 -0.07 -0.40 -0.04 1.21 0.28 1shlB1 ILE 140 HG23 -0.04 0.00 -0.13 -0.04 0.93 0.72 1shlB1 ILE 140 HD13 -1.10 -0.00 -0.17 -0.04 0.88 -0.43 1shlB1 LEU 141 H 0.13 0.64 0.32 -0.55 8.37 8.91 1shlB1 LEU 141 HA 0.08 0.16 1.11 -0.75 4.35 4.94 1shlB1 LEU 141 HB2 0.12 -0.07 0.13 -0.04 1.64 1.78 1shlB1 LEU 141 HB3 0.11 -0.00 -0.04 -0.04 1.64 1.67 1shlB1 LEU 141 HG 0.22 0.03 -0.27 -0.04 1.64 1.58 1shlB1 LEU 141 HD13 0.17 -0.00 -0.12 -0.04 0.93 0.94 1shlB1 LEU 141 HD23 0.14 0.03 -0.18 -0.04 0.89 0.83 1shlB1 LEU 142 H 0.05 0.69 0.33 -0.55 8.37 8.89 1shlB1 LEU 142 HA 0.03 0.26 1.10 -0.75 4.35 4.99 1shlB1 LEU 142 HB2 0.02 -0.11 0.32 -0.04 1.64 1.84 1shlB1 LEU 142 HB3 0.02 0.00 0.15 -0.04 1.64 1.77 1shlB1 LEU 142 HG 0.02 0.03 -0.18 -0.04 1.64 1.47 1shlB1 LEU 142 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.81 1shlB1 LEU 142 HD23 0.05 0.02 -0.15 -0.04 0.89 0.77 1shlB1 SER 143 H 0.02 0.59 0.31 -0.55 8.46 8.84 1shlB1 SER 143 HA 0.15 0.19 0.74 -0.75 4.49 4.82 1shlB1 SER 143 HB2 0.15 -0.04 -0.30 -0.04 3.95 3.72 1shlB1 SER 143 HB3 0.17 0.02 0.00 -0.04 3.93 4.08 1shlB1 HIS 144 H 0.15 0.20 0.21 -0.55 8.41 8.43 1shlB1 HIS 144 HA -0.10 0.00 0.89 -0.75 4.63 4.67 1shlB1 HIS 144 HB2 -0.60 0.03 0.12 -0.04 3.26 2.76 1shlB1 HIS 144 HB3 -0.53 0.06 0.03 -0.04 3.20 2.72 1shlB1 HIS 144 HD2 -2.27 0.01 -0.08 -0.04 6.97 4.59 1shlB1 HIS 144 HE1 -0.19 0.02 -0.00 -0.04 7.75 7.53 1shlB1 GLY 145 H 0.14 0.12 0.11 -0.55 8.43 8.26 1shlB1 GLY 145 HA2 0.26 0.13 0.64 -0.51 4.01 4.52 1shlB1 GLY 145 HA3 0.15 0.07 0.22 -0.51 4.01 3.94 1shlB1 GLU 146 H 0.12 0.51 0.16 -0.55 8.60 8.84 1shlB1 GLU 146 HA 0.08 0.13 0.46 -0.75 4.29 4.20 1shlB1 GLU 146 HB2 0.05 -0.02 -0.09 -0.04 2.09 1.99 1shlB1 GLU 146 HB3 0.04 -0.01 0.06 -0.04 1.99 2.04 1shlB1 GLU 146 HG2 0.07 0.09 0.02 -0.04 2.34 2.47 1shlB1 GLU 146 HG3 0.18 -0.02 -0.43 -0.04 2.34 2.03 1shlB1 GLU 147 H 0.02 0.16 0.09 -0.55 8.60 8.32 1shlB1 GLU 147 HA -0.02 0.01 0.30 -0.75 4.29 3.82 1shlB1 GLU 147 HB2 -0.04 0.03 -0.04 -0.04 2.09 2.00 1shlB1 GLU 147 HB3 -0.04 0.05 0.06 -0.04 1.99 2.02 1shlB1 GLU 147 HG2 -0.02 0.06 0.05 -0.04 2.34 2.40 1shlB1 GLU 147 HG3 0.00 -0.05 0.17 -0.04 2.34 2.41 1shlB1 ASN 148 H -0.09 0.12 0.08 -0.55 8.53 8.09 1shlB1 ASN 148 HA -0.10 0.01 0.42 -0.75 4.76 4.33 1shlB1 ASN 148 HB2 -0.11 0.03 0.12 -0.04 2.88 2.88 1shlB1 ASN 148 HB3 -0.10 -0.01 -0.26 -0.04 2.79 2.38 1shlB1 ASN 148 HD21 -0.05 -0.09 -0.12 -0.04 7.03 6.73 1shlB1 ASN 148 HD22 -0.05 0.61 -0.40 -0.04 7.74 7.86 1shlB1 VAL 149 H 0.02 0.66 -0.28 -0.55 8.24 8.09 1shlB1 VAL 149 HA -0.02 -0.04 0.95 -0.75 4.13 4.26 1shlB1 VAL 149 HB -0.04 0.16 -0.16 -0.04 2.12 2.04 1shlB1 VAL 149 HG13 -0.15 -0.04 -0.34 -0.04 0.97 0.40 1shlB1 VAL 149 HG23 -0.06 -0.01 -0.30 -0.04 0.95 0.53 1shlB1 ILE 150 H 0.01 0.78 0.34 -0.55 8.25 8.83 1shlB1 ILE 150 HA 0.13 0.21 0.99 -0.75 4.18 4.76 1shlB1 ILE 150 HB 0.11 -0.04 -0.08 -0.04 1.89 1.84 1shlB1 ILE 150 HG12 0.14 0.02 -0.13 -0.04 1.49 1.48 1shlB1 ILE 150 HG13 0.16 0.20 0.14 -0.04 1.21 1.67 1shlB1 ILE 150 HG23 0.08 0.01 -0.14 -0.04 0.93 0.84 1shlB1 ILE 150 HD13 0.10 -0.02 -0.15 -0.04 0.88 0.77 1shlB1 TYR 151 H 0.34 0.67 0.23 -0.55 8.29 8.98 1shlB1 TYR 151 HA 0.11 0.12 0.86 -0.75 4.56 4.89 1shlB1 TYR 151 HB2 0.14 -0.12 0.18 -0.04 3.06 3.22 1shlB1 TYR 151 HB3 0.30 0.21 0.03 -0.04 2.98 3.47 1shlB1 TYR 151 HD2 0.06 0.02 -0.30 -0.04 7.15 6.89 1shlB1 TYR 151 HE2 -0.04 0.01 -0.20 -0.04 6.85 6.58 1shlB1 GLY 152 H 0.14 0.13 0.05 -0.55 8.43 8.20 1shlB1 GLY 152 HA2 0.15 0.23 0.60 -0.51 4.01 4.48 1shlB1 GLY 152 HA3 0.11 -0.21 0.12 -0.51 4.01 3.52 1shlB1 LYS 153 H 0.04 0.40 0.28 -0.55 8.42 8.58 1shlB1 LYS 153 HA -0.01 0.18 0.54 -0.75 4.32 4.28 1shlB1 LYS 153 HB2 -0.22 0.18 0.05 -0.04 1.87 1.84 1shlB1 LYS 153 HB3 -0.06 0.10 -0.25 -0.04 1.79 1.54 1shlB1 LYS 153 HG2 0.02 -0.09 -0.29 -0.04 1.46 1.06 1shlB1 LYS 153 HG3 -0.01 -0.11 -0.07 -0.04 1.46 1.23 1shlB1 LYS 153 HD2 -0.07 0.21 -0.03 -0.04 1.69 1.76 1shlB1 LYS 153 HD3 -0.02 -0.07 -0.05 -0.04 1.68 1.50 1shlB1 LYS 153 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1shlB1 LYS 153 HE3 -0.01 -0.09 -0.09 -0.04 2.99 2.76 1shlB1 ASP 154 H 0.09 -0.12 -0.04 -0.55 8.40 7.79 1shlB1 ASP 154 HA 0.10 0.22 0.80 -0.75 4.63 5.00 1shlB1 ASP 154 HB2 0.05 0.10 0.16 -0.04 2.71 2.98 1shlB1 ASP 154 HB3 0.04 0.03 0.03 -0.04 2.70 2.77 1shlB1 GLY 155 H 0.18 0.17 -0.36 -0.55 8.43 7.88 1shlB1 GLY 155 HA2 0.08 0.17 0.28 -0.51 4.01 4.04 1shlB1 GLY 155 HA3 0.03 0.05 0.43 -0.51 4.01 4.01 1shlB1 VAL 156 H -0.06 0.27 0.09 -0.55 8.24 7.99 1shlB1 VAL 156 HA -0.25 0.21 0.83 -0.75 4.13 4.17 1shlB1 VAL 156 HB -0.23 -0.04 -0.07 -0.04 2.12 1.73 1shlB1 VAL 156 HG13 -0.15 0.01 -0.21 -0.04 0.97 0.57 1shlB1 VAL 156 HG23 -1.00 0.03 -0.30 -0.04 0.95 -0.37 1shlB1 THR 157 H -0.05 0.67 0.30 -0.55 8.28 8.66 1shlB1 THR 157 HA -0.03 0.25 0.84 -0.75 4.39 4.69 1shlB1 THR 157 HB 0.01 0.08 -0.08 -0.04 4.32 4.29 1shlB1 THR 157 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.11 1shlB1 PRO 158 HA -0.04 0.21 0.76 -0.51 4.44 4.87 1shlB1 PRO 158 HB2 -0.05 -0.11 0.10 -0.04 2.28 2.18 1shlB1 PRO 158 HB3 -0.05 0.15 0.13 -0.04 2.02 2.21 1shlB1 PRO 158 HG2 -0.04 -0.04 0.15 -0.04 2.03 2.06 1shlB1 PRO 158 HG3 -0.04 0.12 0.09 -0.04 2.03 2.16 1shlB1 PRO 158 HD2 -0.02 0.08 0.22 -0.04 3.68 3.92 1shlB1 PRO 158 HD3 -0.04 0.21 0.15 -0.04 3.65 3.93 1shlB1 ILE 159 H -0.02 0.46 0.25 -0.55 8.25 8.39 1shlB1 ILE 159 HA 0.02 0.02 0.26 -0.75 4.18 3.73 1shlB1 ILE 159 HB -0.04 0.09 -0.03 -0.04 1.89 1.87 1shlB1 ILE 159 HG12 0.13 0.00 -0.08 -0.04 1.49 1.49 1shlB1 ILE 159 HG13 0.08 -0.05 -0.12 -0.04 1.21 1.07 1shlB1 ILE 159 HG23 -0.05 0.01 -0.20 -0.04 0.93 0.66 1shlB1 ILE 159 HD13 0.20 -0.00 -0.25 -0.04 0.88 0.79 1shlB1 LYS 160 H -0.07 0.09 -0.59 -0.55 8.42 7.29 1shlB1 LYS 160 HA -0.13 0.10 0.27 -0.75 4.32 3.80 1shlB1 LYS 160 HB2 -0.13 0.11 -0.08 -0.04 1.87 1.72 1shlB1 LYS 160 HB3 -0.09 -0.06 -0.00 -0.04 1.79 1.60 1shlB1 LYS 160 HG2 -0.11 -0.07 -0.24 -0.04 1.46 0.99 1shlB1 LYS 160 HG3 -0.14 0.14 -0.14 -0.04 1.46 1.28 1shlB1 LYS 160 HD2 -0.10 0.03 -0.04 -0.04 1.69 1.54 1shlB1 LYS 160 HD3 -0.08 -0.08 -0.08 -0.04 1.68 1.40 1shlB1 LYS 160 HE2 -0.07 -0.07 -0.02 -0.04 2.99 2.78 1shlB1 LYS 160 HE3 -0.10 -0.04 0.01 -0.04 2.99 2.82 1shlB1 ASP 161 H -0.05 0.30 -0.07 -0.55 8.40 8.03 1shlB1 ASP 161 HA -0.12 0.08 0.44 -0.75 4.63 4.27 1shlB1 ASP 161 HB2 -0.02 0.08 0.07 -0.04 2.71 2.79 1shlB1 ASP 161 HB3 -0.04 -0.00 -0.00 -0.04 2.70 2.61 1shlB1 LEU 162 H 0.01 0.25 -0.40 -0.55 8.37 7.68 1shlB1 LEU 162 HA 0.20 0.04 0.33 -0.75 4.35 4.17 1shlB1 LEU 162 HB2 0.07 0.18 0.02 -0.04 1.64 1.86 1shlB1 LEU 162 HB3 0.18 0.01 -0.11 -0.04 1.64 1.68 1shlB1 LEU 162 HG 0.07 0.00 -0.20 -0.04 1.64 1.47 1shlB1 LEU 162 HD13 0.10 -0.02 -0.15 -0.04 0.93 0.82 1shlB1 LEU 162 HD23 0.12 -0.00 -0.23 -0.04 0.89 0.74 1shlB1 THR 163 H -0.02 0.33 -0.21 -0.55 8.28 7.82 1shlB1 THR 163 HA 0.28 0.11 0.45 -0.75 4.39 4.48 1shlB1 THR 163 HB -0.09 0.02 -0.00 -0.04 4.32 4.21 1shlB1 THR 163 HG23 -0.64 0.03 -0.05 -0.04 1.22 0.51 1shlB1 ALA 164 H -0.06 0.34 -0.30 -0.55 8.40 7.83 1shlB1 ALA 164 HA -0.02 0.01 0.20 -0.75 4.34 3.78 1shlB1 ALA 164 HB3 -0.17 0.03 0.04 -0.04 1.41 1.27 1shlB1 HIS 165 H -0.16 0.23 -0.47 -0.55 8.41 7.47 1shlB1 HIS 165 HA -0.09 0.00 0.30 -0.75 4.63 4.09 1shlB1 HIS 165 HB2 -0.43 0.07 -0.14 -0.04 3.26 2.73 1shlB1 HIS 165 HB3 -0.38 0.03 -0.00 -0.04 3.20 2.80 1shlB1 HIS 165 HD2 0.05 0.17 0.02 -0.04 6.97 7.16 1shlB1 HIS 165 HE1 -0.03 -0.08 -0.03 -0.04 7.75 7.57 1shlB1 PHE 166 H 0.40 0.44 -0.50 -0.55 8.34 8.13 1shlB1 PHE 166 HA -0.00 0.18 0.60 -0.75 4.62 4.63 1shlB1 PHE 166 HB2 0.30 0.07 0.08 -0.04 3.15 3.57 1shlB1 PHE 166 HB3 -0.11 0.02 0.10 -0.04 3.06 3.03 1shlB1 PHE 166 HD2 -0.11 0.08 -0.06 -0.04 7.28 7.14 1shlB1 PHE 166 HE2 -0.32 0.00 -0.19 -0.04 7.38 6.84 1shlB1 PHE 166 HZ -0.08 -0.08 -0.05 -0.04 7.32 7.06 1shlB1 ARG 167 H 0.12 0.29 -0.52 -0.55 8.46 7.79 1shlB1 ARG 167 HA 0.37 0.16 0.56 -0.75 4.34 4.68 1shlB1 ARG 167 HB2 0.09 0.38 0.07 -0.04 1.90 2.40 1shlB1 ARG 167 HB3 0.08 -0.26 -0.09 -0.04 1.80 1.50 1shlB1 ARG 167 HG2 0.11 -0.08 -0.04 -0.04 1.67 1.62 1shlB1 ARG 167 HG3 0.11 0.08 -0.13 -0.04 1.67 1.69 1shlB1 ARG 167 HD2 -0.02 0.05 -0.01 -0.04 3.22 3.20 1shlB1 ARG 167 HD3 0.02 -0.08 -0.04 -0.04 3.22 3.08 1shlB1 GLY 168 H 0.18 0.21 0.08 -0.55 8.43 8.35 1shlB1 GLY 168 HA2 0.07 0.12 0.22 -0.51 4.01 3.91 1shlB1 GLY 168 HA3 0.08 0.01 0.29 -0.51 4.01 3.88 1shlB1 ASP 169 H 0.06 0.02 -0.29 -0.55 8.40 7.64 1shlB1 ASP 169 HA 0.03 0.10 0.49 -0.75 4.63 4.50 1shlB1 ASP 169 HB2 0.02 0.02 0.03 -0.04 2.71 2.74 1shlB1 ASP 169 HB3 0.03 -0.02 0.05 -0.04 2.70 2.71 1shlB1 ARG 170 H 0.04 0.24 -0.12 -0.55 8.46 8.06 1shlB1 ARG 170 HA 0.01 0.21 1.17 -0.75 4.34 4.98 1shlB1 ARG 170 HB2 -0.00 0.14 0.16 -0.04 1.90 2.15 1shlB1 ARG 170 HB3 0.01 -0.06 0.11 -0.04 1.80 1.81 1shlB1 ARG 170 HG2 0.02 -0.16 -0.05 -0.04 1.67 1.43 1shlB1 ARG 170 HG3 0.02 0.10 0.02 -0.04 1.67 1.77 1shlB1 ARG 170 HD2 0.01 0.01 -0.03 -0.04 3.22 3.16 1shlB1 ARG 170 HD3 -0.00 -0.05 -0.05 -0.04 3.22 3.08 1shlB1 CYS 171 H 0.02 0.39 -0.31 -0.55 8.50 8.06 1shlB1 CYS 171 HA -0.03 0.23 0.73 -0.75 4.58 4.76 1shlB1 CYS 171 HB2 -0.09 0.27 -0.03 -0.04 2.97 3.08 1shlB1 CYS 171 HB3 0.01 -0.07 -0.17 -0.04 2.97 2.70 1shlB1 LYS 172 H 0.01 0.20 -0.09 -0.55 8.42 7.99 1shlB1 LYS 172 HA 0.03 0.13 0.26 -0.75 4.32 3.98 1shlB1 LYS 172 HB2 0.03 -0.01 0.00 -0.04 1.87 1.85 1shlB1 LYS 172 HB3 0.03 -0.01 0.10 -0.04 1.79 1.86 1shlB1 LYS 172 HG2 0.02 -0.01 0.01 -0.04 1.46 1.44 1shlB1 LYS 172 HG3 0.02 -0.02 0.02 -0.04 1.46 1.45 1shlB1 LYS 172 HD2 0.02 -0.06 0.04 -0.04 1.69 1.66 1shlB1 LYS 172 HD3 0.02 0.11 0.07 -0.04 1.68 1.84 1shlB1 LYS 172 HE2 0.02 0.05 0.06 -0.04 2.99 3.08 1shlB1 LYS 172 HE3 0.02 -0.01 0.03 -0.04 2.99 2.98 1shlB1 THR 173 H 0.03 0.12 -0.44 -0.55 8.28 7.44 1shlB1 THR 173 HA 0.05 0.08 0.40 -0.75 4.39 4.17 1shlB1 THR 173 HB 0.14 0.05 -0.08 -0.04 4.32 4.38 1shlB1 THR 173 HG23 0.08 -0.03 0.06 -0.04 1.22 1.29 1shlB1 LEU 174 H -0.02 0.62 -0.26 -0.55 8.37 8.16 1shlB1 LEU 174 HA -0.06 0.27 0.76 -0.75 4.35 4.57 1shlB1 LEU 174 HB2 -0.11 0.06 -0.01 -0.04 1.64 1.54 1shlB1 LEU 174 HB3 -0.13 0.03 0.08 -0.04 1.64 1.58 1shlB1 LEU 174 HG -0.41 -0.10 -0.27 -0.04 1.64 0.82 1shlB1 LEU 174 HD13 -0.46 -0.01 -0.09 -0.04 0.93 0.32 1shlB1 LEU 174 HD23 -0.10 0.04 -0.18 -0.04 0.89 0.61 1shlB1 LEU 175 H 0.01 0.31 -0.25 -0.55 8.37 7.89 1shlB1 LEU 175 HA 0.03 -0.02 0.50 -0.75 4.35 4.10 1shlB1 LEU 175 HB2 0.04 0.24 0.16 -0.04 1.64 2.04 1shlB1 LEU 175 HB3 0.05 -0.04 -0.05 -0.04 1.64 1.55 1shlB1 LEU 175 HG 0.04 0.02 -0.00 -0.04 1.64 1.66 1shlB1 LEU 175 HD13 0.04 0.00 0.04 -0.04 0.93 0.97 1shlB1 LEU 175 HD23 0.05 -0.05 0.04 -0.04 0.89 0.89 1shlB1 GLU 176 H 0.06 0.07 0.15 -0.55 8.60 8.33 1shlB1 GLU 176 HA 0.13 -0.08 0.28 -0.75 4.29 3.86 1shlB1 GLU 176 HB2 0.09 0.22 -0.07 -0.04 2.09 2.30 1shlB1 GLU 176 HB3 0.14 -0.02 0.22 -0.04 1.99 2.29 1shlB1 GLU 176 HG2 0.09 -0.02 0.03 -0.04 2.34 2.40 1shlB1 GLU 176 HG3 0.08 -0.08 -0.02 -0.04 2.34 2.28 1shlB1 LYS 177 H -0.03 0.33 -0.35 -0.55 8.42 7.81 1shlB1 LYS 177 HA -0.18 0.16 0.86 -0.75 4.32 4.41 1shlB1 LYS 177 HB2 -0.11 0.02 -0.12 -0.04 1.87 1.62 1shlB1 LYS 177 HB3 -0.17 0.04 -0.04 -0.04 1.79 1.59 1shlB1 LYS 177 HG2 -0.20 0.19 0.04 -0.04 1.46 1.45 1shlB1 LYS 177 HG3 -0.04 -0.05 -0.38 -0.04 1.46 0.95 1shlB1 LYS 177 HD2 -0.09 -0.12 -0.10 -0.04 1.69 1.34 1shlB1 LYS 177 HD3 -0.22 -0.02 -0.17 -0.04 1.68 1.24 1shlB1 LYS 177 HE2 -0.80 0.02 0.06 -0.04 2.99 2.23 1shlB1 LYS 177 HE3 -0.03 -0.14 -0.03 -0.04 2.99 2.75 1shlB1 PRO 178 HA -0.33 0.09 0.50 -0.51 4.44 4.18 1shlB1 PRO 178 HB2 -0.22 -0.03 -0.05 -0.04 2.28 1.93 1shlB1 PRO 178 HB3 -0.54 -0.11 0.05 -0.04 2.02 1.37 1shlB1 PRO 178 HG2 -0.23 0.04 0.10 -0.04 2.03 1.89 1shlB1 PRO 178 HG3 -0.58 -0.04 0.05 -0.04 2.03 1.42 1shlB1 PRO 178 HD2 -0.36 0.45 0.34 -0.04 3.68 4.07 1shlB1 PRO 178 HD3 -1.40 0.05 0.18 -0.04 3.65 2.44 1shlB1 LYS 179 H -0.28 0.65 0.42 -0.55 8.42 8.65 1shlB1 LYS 179 HA -0.21 0.23 1.11 -0.75 4.32 4.70 1shlB1 LYS 179 HB2 -0.86 0.01 0.30 -0.04 1.87 1.28 1shlB1 LYS 179 HB3 -0.39 -0.09 0.07 -0.04 1.79 1.34 1shlB1 LYS 179 HG2 -0.20 -0.09 0.02 -0.04 1.46 1.16 1shlB1 LYS 179 HG3 -0.26 0.20 -0.22 -0.04 1.46 1.13 1shlB1 LYS 179 HD2 -0.53 -0.05 0.07 -0.04 1.69 1.14 1shlB1 LYS 179 HD3 -0.15 -0.06 -0.00 -0.04 1.68 1.42 1shlB1 LYS 179 HE2 -0.63 0.04 0.00 -0.04 2.99 2.36 1shlB1 LYS 179 HE3 -0.30 -0.07 0.04 -0.04 2.99 2.61 1shlB1 LEU 180 H -0.40 0.85 0.42 -0.55 8.37 8.70 1shlB1 LEU 180 HA -0.31 0.12 0.65 -0.75 4.35 4.05 1shlB1 LEU 180 HB2 -0.11 0.14 0.18 -0.04 1.64 1.80 1shlB1 LEU 180 HB3 -0.11 -0.08 -0.06 -0.04 1.64 1.35 1shlB1 LEU 180 HG 0.03 -0.06 -0.10 -0.04 1.64 1.47 1shlB1 LEU 180 HD13 -0.09 0.01 -0.30 -0.04 0.93 0.51 1shlB1 LEU 180 HD23 0.40 0.02 -0.14 -0.04 0.89 1.12 1shlB1 PHE 181 H -0.35 0.68 0.43 -0.55 8.34 8.55 1shlB1 PHE 181 HA -0.13 0.34 1.16 -0.75 4.62 5.23 1shlB1 PHE 181 HB2 -0.50 0.01 0.21 -0.04 3.15 2.83 1shlB1 PHE 181 HB3 0.07 -0.08 0.00 -0.04 3.06 3.01 1shlB1 PHE 181 HD2 -0.20 0.01 -0.10 -0.04 7.28 6.95 1shlB1 PHE 181 HE2 0.17 0.03 -0.13 -0.04 7.38 7.41 1shlB1 PHE 181 HZ 0.09 0.06 -0.08 -0.04 7.32 7.35 1shlB1 PHE 182 H 0.23 0.58 0.29 -0.55 8.34 8.88 1shlB1 PHE 182 HA 0.21 0.21 1.06 -0.75 4.62 5.34 1shlB1 PHE 182 HB2 -0.01 -0.06 0.20 -0.04 3.15 3.24 1shlB1 PHE 182 HB3 0.21 0.02 0.03 -0.04 3.06 3.28 1shlB1 PHE 182 HD2 0.03 0.05 -0.09 -0.04 7.28 7.23 1shlB1 PHE 182 HE2 0.11 0.02 -0.13 -0.04 7.38 7.34 1shlB1 PHE 182 HZ 0.26 0.02 -0.12 -0.04 7.32 7.44 1shlB1 ILE 183 H 0.18 0.54 0.22 -0.55 8.25 8.65 1shlB1 ILE 183 HA 0.10 0.15 1.04 -0.75 4.18 4.72 1shlB1 ILE 183 HB 0.05 -0.03 0.12 -0.04 1.89 1.99 1shlB1 ILE 183 HG12 0.20 -0.01 -0.08 -0.04 1.49 1.55 1shlB1 ILE 183 HG13 0.23 -0.01 -0.29 -0.04 1.21 1.11 1shlB1 ILE 183 HG23 -0.12 -0.02 -0.14 -0.04 0.93 0.61 1shlB1 ILE 183 HD13 0.41 0.02 -0.15 -0.04 0.88 1.13 1shlB1 GLN 184 H 0.00 0.90 0.31 -0.55 8.47 9.14 1shlB1 GLN 184 HA -0.21 0.18 0.82 -0.75 4.36 4.40 1shlB1 GLN 184 HB2 0.16 -0.02 -0.03 -0.04 2.15 2.23 1shlB1 GLN 184 HB3 0.07 0.04 0.18 -0.04 2.02 2.27 1shlB1 GLN 184 HG2 0.08 -0.09 0.03 -0.04 2.40 2.38 1shlB1 GLN 184 HG3 0.00 -0.03 0.13 -0.04 2.39 2.45 1shlB1 GLN 184 HE21 -0.03 0.27 -0.17 -0.04 6.97 7.01 1shlB1 GLN 184 HE22 -0.04 -0.08 -0.19 -0.04 7.69 7.34 1shlB1 ALA 185 H -0.36 0.37 -0.03 -0.55 8.40 7.83 1shlB1 ALA 185 HA -0.04 0.28 0.80 -0.75 4.34 4.62 1shlB1 ALA 185 HB3 -0.07 -0.03 -0.12 -0.04 1.41 1.15 1shlB1 CYS 186 H -0.04 0.47 0.28 -0.55 8.50 8.65 1shlB1 CYS 186 HA -0.03 0.17 0.11 -0.75 4.58 4.07 1shlB1 CYS 186 HB2 -0.03 -0.06 0.24 -0.04 2.97 3.08 1shlB1 CYS 186 HB3 -0.00 0.02 0.00 -0.04 2.97 2.95 1shlB1 ARG 187 H 0.09 -0.13 0.14 -0.55 8.46 8.01 1shlB1 ARG 187 HA 0.01 0.14 0.03 -0.75 4.34 3.77 1shlB1 ARG 187 HB2 -0.05 -0.09 0.20 -0.04 1.90 1.92 1shlB1 ARG 187 HB3 -0.07 0.05 0.24 -0.04 1.80 1.99 1shlB1 ARG 187 HG2 0.02 0.03 -0.01 -0.04 1.67 1.67 1shlB1 ARG 187 HG3 0.13 -0.07 0.10 -0.04 1.67 1.78 1shlB1 ARG 187 HD2 -0.29 0.03 0.06 -0.04 3.22 2.98 1shlB1 ARG 187 HD3 -0.10 0.04 0.06 -0.04 3.22 3.18 1shlB1 GLY 188 H 0.05 0.26 -0.47 -0.55 8.43 7.72 1shlB1 GLY 188 HA2 0.04 0.08 0.24 -0.51 4.01 3.86 1shlB1 GLY 188 HA3 0.05 0.01 0.29 -0.51 4.01 3.86 1shlB1 ILE 213 HA -0.21 -0.01 0.14 -0.75 4.18 3.35 1shlB1 ILE 213 HB -0.11 -0.02 0.12 -0.04 1.89 1.83 1shlB1 ILE 213 HG12 -0.12 0.02 0.02 -0.04 1.49 1.36 1shlB1 ILE 213 HG13 -0.13 -0.03 0.03 -0.04 1.21 1.05 1shlB1 ILE 213 HG23 -0.09 -0.01 -0.04 -0.04 0.93 0.74 1shlB1 ILE 213 HD13 -0.08 0.00 0.01 -0.04 0.88 0.77 1shlB1 PRO 214 HA -0.19 0.15 0.52 -0.51 4.44 4.41 1shlB1 PRO 214 HB2 -0.38 0.04 0.10 -0.04 2.28 2.00 1shlB1 PRO 214 HB3 -0.22 0.05 0.05 -0.04 2.02 1.85 1shlB1 PRO 214 HG2 -0.44 0.02 -0.01 -0.04 2.03 1.56 1shlB1 PRO 214 HG3 -0.32 -0.02 -0.11 -0.04 2.03 1.54 1shlB1 PRO 214 HD2 -0.51 0.05 0.00 -0.04 3.68 3.18 1shlB1 PRO 214 HD3 -0.46 0.21 0.00 -0.04 3.65 3.36 1shlB1 VAL 215 H -0.12 0.20 -0.27 -0.55 8.24 7.50 1shlB1 VAL 215 HA -0.05 0.09 0.24 -0.75 4.13 3.66 1shlB1 VAL 215 HB -0.04 0.00 0.13 -0.04 2.12 2.16 1shlB1 VAL 215 HG13 -0.00 0.00 -0.09 -0.04 0.97 0.84 1shlB1 VAL 215 HG23 -0.07 -0.00 -0.08 -0.04 0.95 0.76 1shlB1 GLU 216 H -0.03 0.42 0.31 -0.55 8.60 8.75 1shlB1 GLU 216 HA 0.08 0.10 0.71 -0.75 4.29 4.42 1shlB1 GLU 216 HB2 -0.04 -0.03 -0.32 -0.04 2.09 1.67 1shlB1 GLU 216 HB3 0.31 0.12 -0.08 -0.04 1.99 2.31 1shlB1 GLU 216 HG2 0.10 -0.07 0.19 -0.04 2.34 2.51 1shlB1 GLU 216 HG3 0.05 0.05 -0.00 -0.04 2.34 2.39 1shlB1 ALA 217 H 0.15 0.07 0.16 -0.55 8.40 8.23 1shlB1 ALA 217 HA 0.16 0.17 0.38 -0.75 4.34 4.29 1shlB1 ALA 217 HB3 0.12 -0.00 0.12 -0.04 1.41 1.60 1shlB1 ASP 218 H 0.17 0.49 0.18 -0.55 8.40 8.68 1shlB1 ASP 218 HA 0.15 -0.15 0.25 -0.75 4.63 4.12 1shlB1 ASP 218 HB2 -0.02 0.26 0.09 -0.04 2.71 3.01 1shlB1 ASP 218 HB3 -0.06 -0.03 -0.17 -0.04 2.70 2.40 1shlB1 PHE 219 H 0.31 0.18 -0.18 -0.55 8.34 8.10 1shlB1 PHE 219 HA -0.01 0.33 1.01 -0.75 4.62 5.20 1shlB1 PHE 219 HB2 0.15 0.14 0.15 -0.04 3.15 3.54 1shlB1 PHE 219 HB3 0.09 -0.08 -0.00 -0.04 3.06 3.03 1shlB1 PHE 219 HD2 0.02 0.02 -0.14 -0.04 7.28 7.14 1shlB1 PHE 219 HE2 0.22 -0.11 -0.06 -0.04 7.38 7.39 1shlB1 PHE 219 HZ 0.23 0.03 -0.28 -0.04 7.32 7.26 1shlB1 LEU 220 H -0.12 0.67 0.35 -0.55 8.37 8.73 1shlB1 LEU 220 HA 0.11 0.20 0.73 -0.75 4.35 4.64 1shlB1 LEU 220 HB2 0.02 -0.04 -0.02 -0.04 1.64 1.56 1shlB1 LEU 220 HB3 -0.10 -0.01 0.02 -0.04 1.64 1.52 1shlB1 LEU 220 HG 0.04 0.12 -0.03 -0.04 1.64 1.73 1shlB1 LEU 220 HD13 0.04 -0.04 -0.05 -0.04 0.93 0.84 1shlB1 LEU 220 HD23 -0.12 -0.02 -0.27 -0.04 0.89 0.44 1shlB1 PHE 221 H 0.26 0.63 0.36 -0.55 8.34 9.04 1shlB1 PHE 221 HA 0.09 0.32 1.14 -0.75 4.62 5.41 1shlB1 PHE 221 HB2 0.06 -0.07 0.21 -0.04 3.15 3.30 1shlB1 PHE 221 HB3 0.10 -0.02 0.02 -0.04 3.06 3.12 1shlB1 PHE 221 HD2 0.08 -0.00 -0.06 -0.04 7.28 7.25 1shlB1 PHE 221 HE2 -0.22 0.04 -0.07 -0.04 7.38 7.09 1shlB1 PHE 221 HZ -0.29 0.05 -0.04 -0.04 7.32 6.99 1shlB1 ALA 222 H 0.02 0.84 0.41 -0.55 8.40 9.12 1shlB1 ALA 222 HA 0.19 0.33 1.07 -0.75 4.34 5.17 1shlB1 ALA 222 HB3 0.28 -0.02 0.12 -0.04 1.41 1.75 1shlB1 TYR 223 H 0.22 0.33 0.12 -0.55 8.29 8.41 1shlB1 TYR 223 HA -0.02 0.17 0.85 -0.75 4.56 4.81 1shlB1 TYR 223 HB2 0.04 -0.03 -0.03 -0.04 3.06 2.99 1shlB1 TYR 223 HB3 -0.01 0.00 0.01 -0.04 2.98 2.94 1shlB1 TYR 223 HD2 0.00 -0.01 -0.17 -0.04 7.15 6.92 1shlB1 TYR 223 HE2 -0.01 0.00 -0.12 -0.04 6.85 6.68 1shlB1 SER 224 H -0.59 0.51 0.35 -0.55 8.46 8.18 1shlB1 SER 224 HA -0.21 0.11 0.82 -0.75 4.49 4.46 1shlB1 SER 224 HB2 -1.00 0.01 0.06 -0.04 3.95 2.98 1shlB1 SER 224 HB3 -1.51 0.08 0.05 -0.04 3.93 2.51 1shlB1 THR 225 H -0.02 0.11 0.07 -0.55 8.28 7.89 1shlB1 THR 225 HA -0.06 0.31 0.80 -0.75 4.39 4.68 1shlB1 THR 225 HB 0.05 0.06 0.04 -0.04 4.32 4.42 1shlB1 THR 225 HG23 0.19 -0.01 -0.12 -0.04 1.22 1.24 1shlB1 VAL 226 H 0.05 -0.11 -0.01 -0.55 8.24 7.62 1shlB1 VAL 226 HA 0.11 0.15 0.42 -0.75 4.13 4.06 1shlB1 VAL 226 HB 0.21 -0.18 0.07 -0.04 2.12 2.18 1shlB1 VAL 226 HG13 0.37 0.07 -0.03 -0.04 0.97 1.33 1shlB1 VAL 226 HG23 0.28 0.00 -0.14 -0.04 0.95 1.05 1shlB1 PRO 227 HA -0.10 0.11 0.55 -0.51 4.44 4.49 1shlB1 PRO 227 HB2 -0.13 0.02 0.09 -0.04 2.28 2.22 1shlB1 PRO 227 HB3 -0.07 -0.00 0.06 -0.04 2.02 1.97 1shlB1 PRO 227 HG2 -0.03 0.02 0.08 -0.04 2.03 2.06 1shlB1 PRO 227 HG3 -0.02 0.19 0.08 -0.04 2.03 2.23 1shlB1 PRO 227 HD2 -0.00 0.10 0.18 -0.04 3.68 3.91 1shlB1 PRO 227 HD3 0.04 0.21 0.28 -0.04 3.65 4.14 1shlB1 GLY 238 HA2 -0.02 -0.06 0.21 -0.51 4.01 3.63 1shlB1 GLY 238 HA3 0.01 -0.09 0.14 -0.51 4.01 3.56 1shlB1 SER 239 H 0.01 -0.00 -0.17 -0.55 8.46 7.75 1shlB1 SER 239 HA -0.11 0.19 0.06 -0.75 4.49 3.88 1shlB1 SER 239 HB2 0.00 0.15 0.01 -0.04 3.95 4.07 1shlB1 SER 239 HB3 0.04 -0.04 0.02 -0.04 3.93 3.91 1shlB1 TRP 240 H 0.02 0.34 0.23 -0.55 7.97 8.00 1shlB1 TRP 240 HA -0.05 0.14 0.46 -0.75 4.62 4.41 1shlB1 TRP 240 HB2 -0.04 0.02 0.18 -0.04 3.23 3.35 1shlB1 TRP 240 HB3 -0.02 0.02 0.01 -0.04 3.23 3.20 1shlB1 TRP 240 HD1 -0.28 -0.01 -0.01 -0.04 7.22 6.88 1shlB1 TRP 240 HE1 -0.41 -0.01 -0.02 -0.04 10.20 9.72 1shlB1 TRP 240 HE3 -0.23 -0.01 0.04 -0.04 7.59 7.35 1shlB1 TRP 240 HZ2 -0.23 -0.02 -0.01 -0.04 7.44 7.15 1shlB1 TRP 240 HZ3 -1.09 0.05 -0.01 -0.04 7.13 6.03 1shlB1 TRP 240 HH2 -0.33 0.01 -0.05 -0.04 7.19 6.78 1shlB1 PHE 241 H 0.42 0.20 -0.01 -0.55 8.34 8.39 1shlB1 PHE 241 HA 0.16 0.10 0.40 -0.75 4.62 4.52 1shlB1 PHE 241 HB2 0.14 0.05 0.07 -0.04 3.15 3.38 1shlB1 PHE 241 HB3 0.10 -0.03 0.03 -0.04 3.06 3.11 1shlB1 PHE 241 HD2 0.10 -0.02 -0.13 -0.04 7.28 7.20 1shlB1 PHE 241 HE2 0.16 0.01 -0.17 -0.04 7.38 7.34 1shlB1 PHE 241 HZ 0.27 0.02 -0.12 -0.04 7.32 7.45 1shlB1 VAL 242 H 0.22 0.06 -0.42 -0.55 8.24 7.55 1shlB1 VAL 242 HA -0.15 0.06 0.25 -0.75 4.13 3.53 1shlB1 VAL 242 HB 0.07 0.02 0.01 -0.04 2.12 2.18 1shlB1 VAL 242 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 1shlB1 VAL 242 HG23 0.17 -0.00 -0.06 -0.04 0.95 1.02 1shlB1 GLN 243 H 0.08 0.56 -0.24 -0.55 8.47 8.33 1shlB1 GLN 243 HA 0.02 -0.01 0.33 -0.75 4.36 3.95 1shlB1 GLN 243 HB2 0.14 0.19 0.14 -0.04 2.15 2.59 1shlB1 GLN 243 HB3 0.09 -0.02 -0.08 -0.04 2.02 1.97 1shlB1 GLN 243 HG2 0.05 -0.06 -0.01 -0.04 2.40 2.34 1shlB1 GLN 243 HG3 0.05 -0.07 -0.07 -0.04 2.39 2.26 1shlB1 GLN 243 HE21 0.07 0.02 -0.02 -0.04 6.97 7.00 1shlB1 GLN 243 HE22 0.05 -0.05 -0.05 -0.04 7.69 7.59 1shlB1 ALA 244 H 0.04 0.62 -0.19 -0.55 8.40 8.33 1shlB1 ALA 244 HA 0.01 0.01 0.37 -0.75 4.34 3.98 1shlB1 ALA 244 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 1shlB1 LEU 245 H -0.22 0.65 -0.08 -0.55 8.37 8.18 1shlB1 LEU 245 HA -0.11 -0.02 0.34 -0.75 4.35 3.81 1shlB1 LEU 245 HB2 -0.56 0.04 0.06 -0.04 1.64 1.15 1shlB1 LEU 245 HB3 -0.25 0.08 0.13 -0.04 1.64 1.55 1shlB1 LEU 245 HG -0.14 0.01 -0.21 -0.04 1.64 1.26 1shlB1 LEU 245 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.79 1shlB1 LEU 245 HD23 -0.31 -0.01 -0.09 -0.04 0.89 0.43 1shlB1 CYS 246 H -0.08 0.56 -0.16 -0.55 8.50 8.27 1shlB1 CYS 246 HA -0.07 -0.02 0.28 -0.75 4.58 4.02 1shlB1 CYS 246 HB2 -0.03 0.15 0.11 -0.04 2.97 3.15 1shlB1 CYS 246 HB3 -0.04 -0.01 -0.07 -0.04 2.97 2.81 1shlB1 SER 247 H -0.03 0.56 -0.17 -0.55 8.46 8.28 1shlB1 SER 247 HA -0.02 0.03 0.41 -0.75 4.49 4.15 1shlB1 SER 247 HB2 -0.01 -0.02 0.07 -0.04 3.95 3.95 1shlB1 SER 247 HB3 -0.00 0.13 0.16 -0.04 3.93 4.18 1shlB1 ILE 248 H -0.00 0.63 -0.00 -0.55 8.25 8.33 1shlB1 ILE 248 HA 0.09 0.02 0.49 -0.75 4.18 4.02 1shlB1 ILE 248 HB 0.02 0.09 0.03 -0.04 1.89 1.99 1shlB1 ILE 248 HG12 0.01 -0.02 0.10 -0.04 1.49 1.55 1shlB1 ILE 248 HG13 0.01 0.00 -0.09 -0.04 1.21 1.08 1shlB1 ILE 248 HG23 0.06 -0.02 -0.04 -0.04 0.93 0.90 1shlB1 ILE 248 HD13 0.02 -0.03 -0.11 -0.04 0.88 0.73 1shlB1 LEU 249 H -0.02 0.58 -0.23 -0.55 8.37 8.15 1shlB1 LEU 249 HA 0.02 -0.03 0.38 -0.75 4.35 3.97 1shlB1 LEU 249 HB2 -0.09 0.36 0.07 -0.04 1.64 1.95 1shlB1 LEU 249 HB3 -0.15 0.05 -0.03 -0.04 1.64 1.47 1shlB1 LEU 249 HG -0.29 0.03 -0.06 -0.04 1.64 1.28 1shlB1 LEU 249 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.92 1shlB1 LEU 249 HD23 -0.37 -0.02 -0.15 -0.04 0.89 0.31 1shlB1 GLU 250 H -0.05 0.57 -0.10 -0.55 8.60 8.47 1shlB1 GLU 250 HA -0.07 0.10 0.46 -0.75 4.29 4.02 1shlB1 GLU 250 HB2 -0.07 -0.03 0.10 -0.04 2.09 2.05 1shlB1 GLU 250 HB3 -0.07 0.15 0.15 -0.04 1.99 2.18 1shlB1 GLU 250 HG2 -0.05 0.12 -0.02 -0.04 2.34 2.35 1shlB1 GLU 250 HG3 -0.06 -0.04 -0.16 -0.04 2.34 2.05 1shlB1 GLU 251 H -0.04 0.21 -0.42 -0.55 8.60 7.81 1shlB1 GLU 251 HA -0.13 0.16 0.82 -0.75 4.29 4.38 1shlB1 GLU 251 HB2 -0.08 0.03 0.05 -0.04 2.09 2.04 1shlB1 GLU 251 HB3 -0.09 0.03 0.10 -0.04 1.99 1.99 1shlB1 GLU 251 HG2 -0.48 -0.02 -0.00 -0.04 2.34 1.80 1shlB1 GLU 251 HG3 -0.16 -0.02 0.03 -0.04 2.34 2.15 1shlB1 HIS 252 H 0.05 0.53 0.05 -0.55 8.41 8.48 1shlB1 HIS 252 HA 0.02 0.19 0.96 -0.75 4.63 5.05 1shlB1 HIS 252 HB2 0.02 0.20 0.07 -0.04 3.26 3.51 1shlB1 HIS 252 HB3 0.03 -0.15 0.11 -0.04 3.20 3.15 1shlB1 HIS 252 HD2 0.00 0.02 -0.03 -0.04 6.97 6.91 1shlB1 HIS 252 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.66 1shlB1 GLY 253 H 0.04 0.47 0.01 -0.55 8.43 8.41 1shlB1 GLY 253 HA2 0.15 -0.07 0.36 -0.51 4.01 3.94 1shlB1 GLY 253 HA3 0.05 0.25 0.40 -0.51 4.01 4.20 1shlB1 LYS 254 H 0.08 0.07 -0.57 -0.55 8.42 7.44 1shlB1 LYS 254 HA 0.14 0.15 0.74 -0.75 4.32 4.60 1shlB1 LYS 254 HB2 0.04 0.02 -0.03 -0.04 1.87 1.85 1shlB1 LYS 254 HB3 0.05 -0.04 0.03 -0.04 1.79 1.79 1shlB1 LYS 254 HG2 0.04 -0.03 -0.03 -0.04 1.46 1.40 1shlB1 LYS 254 HG3 0.07 0.07 -0.23 -0.04 1.46 1.33 1shlB1 LYS 254 HD2 0.00 -0.02 -0.08 -0.04 1.69 1.55 1shlB1 LYS 254 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.58 1shlB1 LYS 254 HE2 -0.01 0.11 -0.00 -0.04 2.99 3.05 1shlB1 LYS 254 HE3 -0.03 -0.03 -0.08 -0.04 2.99 2.81 1shlB1 ASP 255 H 0.15 0.45 -0.04 -0.55 8.40 8.41 1shlB1 ASP 255 HA 0.11 0.20 0.99 -0.75 4.63 5.18 1shlB1 ASP 255 HB2 0.12 -0.03 0.05 -0.04 2.71 2.81 1shlB1 ASP 255 HB3 0.07 0.01 -0.03 -0.04 2.70 2.72 1shlB1 LEU 256 H 0.16 0.42 0.14 -0.55 8.37 8.55 1shlB1 LEU 256 HA 0.16 0.17 1.00 -0.75 4.35 4.92 1shlB1 LEU 256 HB2 0.06 0.07 -0.01 -0.04 1.64 1.72 1shlB1 LEU 256 HB3 -0.01 -0.08 0.02 -0.04 1.64 1.53 1shlB1 LEU 256 HG 0.04 -0.00 -0.12 -0.04 1.64 1.52 1shlB1 LEU 256 HD13 -0.21 -0.01 -0.10 -0.04 0.93 0.57 1shlB1 LEU 256 HD23 -0.00 0.04 -0.03 -0.04 0.89 0.86 1shlB1 GLU 257 H -0.11 0.08 0.16 -0.55 8.60 8.19 1shlB1 GLU 257 HA -0.73 0.48 0.75 -0.75 4.29 4.04 1shlB1 GLU 257 HB2 -0.43 0.09 0.10 -0.04 2.09 1.82 1shlB1 GLU 257 HB3 -0.20 -0.17 0.09 -0.04 1.99 1.67 1shlB1 GLU 257 HG2 -0.65 0.19 0.05 -0.04 2.34 1.89 1shlB1 GLU 257 HG3 -0.31 0.08 0.03 -0.04 2.34 2.10 1shlB1 ILE 258 H -0.27 0.39 0.28 -0.55 8.25 8.10 1shlB1 ILE 258 HA -0.03 0.10 0.19 -0.75 4.18 3.69 1shlB1 ILE 258 HB 0.02 -0.01 -0.11 -0.04 1.89 1.76 1shlB1 ILE 258 HG12 -0.11 0.10 0.05 -0.04 1.49 1.49 1shlB1 ILE 258 HG13 -0.18 -0.00 0.30 -0.04 1.21 1.28 1shlB1 ILE 258 HG23 0.02 0.03 -0.02 -0.04 0.93 0.93 1shlB1 ILE 258 HD13 -0.01 -0.04 0.03 -0.04 0.88 0.81 1shlB1 MET 259 H -0.06 0.10 -0.17 -0.55 8.47 7.79 1shlB1 MET 259 HA 0.03 0.08 0.38 -0.75 4.52 4.25 1shlB1 MET 259 HB2 -0.03 -0.03 0.04 -0.04 2.15 2.10 1shlB1 MET 259 HB3 0.00 0.06 -0.02 -0.04 2.03 2.03 1shlB1 MET 259 HG2 0.00 -0.02 0.02 -0.04 2.63 2.59 1shlB1 MET 259 HG3 0.01 0.07 -0.01 -0.04 2.56 2.60 1shlB1 MET 259 HE3 0.05 0.01 -0.03 -0.04 2.10 2.08 1shlB1 GLN 260 H -0.05 0.14 -0.27 -0.55 8.47 7.75 1shlB1 GLN 260 HA -0.01 0.06 0.52 -0.75 4.36 4.17 1shlB1 GLN 260 HB2 -0.04 0.12 0.18 -0.04 2.15 2.37 1shlB1 GLN 260 HB3 -0.04 0.03 -0.00 -0.04 2.02 1.97 1shlB1 GLN 260 HG2 -0.02 0.04 0.03 -0.04 2.40 2.41 1shlB1 GLN 260 HG3 -0.03 -0.07 0.04 -0.04 2.39 2.28 1shlB1 GLN 260 HE21 0.02 0.06 0.03 -0.04 6.97 7.03 1shlB1 GLN 260 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 1shlB1 ILE 261 H -0.01 0.51 -0.11 -0.55 8.25 8.09 1shlB1 ILE 261 HA 0.02 0.02 0.32 -0.75 4.18 3.78 1shlB1 ILE 261 HB 0.08 0.09 0.07 -0.04 1.89 2.09 1shlB1 ILE 261 HG12 0.01 0.04 -0.23 -0.04 1.49 1.26 1shlB1 ILE 261 HG13 0.05 0.01 -0.25 -0.04 1.21 0.98 1shlB1 ILE 261 HG23 0.07 -0.02 -0.20 -0.04 0.93 0.75 1shlB1 ILE 261 HD13 0.09 0.02 -0.23 -0.04 0.88 0.72 1shlB1 LEU 262 H 0.07 0.78 -0.10 -0.55 8.37 8.57 1shlB1 LEU 262 HA 0.12 -0.00 0.32 -0.75 4.35 4.03 1shlB1 LEU 262 HB2 0.11 0.04 0.01 -0.04 1.64 1.76 1shlB1 LEU 262 HB3 0.17 -0.03 -0.01 -0.04 1.64 1.73 1shlB1 LEU 262 HG 0.18 0.07 -0.02 -0.04 1.64 1.83 1shlB1 LEU 262 HD13 0.13 -0.01 -0.14 -0.04 0.93 0.87 1shlB1 LEU 262 HD23 0.35 -0.01 -0.07 -0.04 0.89 1.11 1shlB1 THR 263 H 0.05 0.53 -0.24 -0.55 8.28 8.07 1shlB1 THR 263 HA 0.06 0.02 0.59 -0.75 4.39 4.31 1shlB1 THR 263 HB 0.02 0.08 0.20 -0.04 4.32 4.58 1shlB1 THR 263 HG23 0.02 -0.02 -0.07 -0.04 1.22 1.11 1shlB1 ARG 264 H 0.02 0.60 -0.09 -0.55 8.46 8.44 1shlB1 ARG 264 HA 0.01 0.01 0.46 -0.75 4.34 4.06 1shlB1 ARG 264 HB2 0.00 0.20 0.17 -0.04 1.90 2.22 1shlB1 ARG 264 HB3 0.00 -0.05 -0.05 -0.04 1.80 1.67 1shlB1 ARG 264 HG2 -0.04 -0.03 0.01 -0.04 1.67 1.57 1shlB1 ARG 264 HG3 -0.02 -0.04 0.03 -0.04 1.67 1.59 1shlB1 ARG 264 HD2 -0.04 0.23 -0.06 -0.04 3.22 3.30 1shlB1 ARG 264 HD3 -0.09 -0.03 -0.08 -0.04 3.22 2.98 1shlB1 VAL 265 H 0.05 0.48 -0.18 -0.55 8.24 8.04 1shlB1 VAL 265 HA 0.04 -0.01 0.42 -0.75 4.13 3.82 1shlB1 VAL 265 HB 0.11 0.10 0.13 -0.04 2.12 2.42 1shlB1 VAL 265 HG13 -0.01 -0.03 -0.11 -0.04 0.97 0.77 1shlB1 VAL 265 HG23 -0.00 0.10 -0.14 -0.04 0.95 0.87 1shlB1 ASN 266 H 0.12 0.65 -0.06 -0.55 8.53 8.70 1shlB1 ASN 266 HA 0.18 -0.06 0.38 -0.75 4.76 4.50 1shlB1 ASN 266 HB2 0.09 0.20 0.19 -0.04 2.88 3.32 1shlB1 ASN 266 HB3 0.10 -0.03 0.01 -0.04 2.79 2.83 1shlB1 ASN 266 HD21 0.11 -0.12 -0.07 -0.04 7.03 6.90 1shlB1 ASN 266 HD22 0.08 -0.02 0.02 -0.04 7.74 7.78 1shlB1 ASP 267 H 0.06 0.42 -0.37 -0.55 8.40 7.95 1shlB1 ASP 267 HA 0.04 0.02 0.40 -0.75 4.63 4.35 1shlB1 ASP 267 HB2 0.02 0.06 0.13 -0.04 2.71 2.88 1shlB1 ASP 267 HB3 0.01 0.11 0.13 -0.04 2.70 2.91 1shlB1 ARG 268 H 0.02 0.49 0.00 -0.55 8.46 8.43 1shlB1 ARG 268 HA -0.07 0.07 0.65 -0.75 4.34 4.23 1shlB1 ARG 268 HB2 -0.13 -0.03 0.03 -0.04 1.90 1.73 1shlB1 ARG 268 HB3 -0.09 -0.01 0.06 -0.04 1.80 1.72 1shlB1 ARG 268 HG2 -0.01 0.13 0.09 -0.04 1.67 1.84 1shlB1 ARG 268 HG3 0.01 0.04 0.13 -0.04 1.67 1.81 1shlB1 ARG 268 HD2 -0.00 -0.06 -0.00 -0.04 3.22 3.12 1shlB1 ARG 268 HD3 -0.06 -0.02 -0.02 -0.04 3.22 3.08 1shlB1 VAL 269 H 0.11 0.52 -0.01 -0.55 8.24 8.31 1shlB1 VAL 269 HA 0.09 0.03 0.66 -0.75 4.13 4.15 1shlB1 VAL 269 HB 0.35 -0.15 0.04 -0.04 2.12 2.31 1shlB1 VAL 269 HG13 0.28 0.03 -0.03 -0.04 0.97 1.22 1shlB1 VAL 269 HG23 0.34 0.03 -0.07 -0.04 0.95 1.21 1shlB1 ALA 270 H 0.11 0.32 -0.42 -0.55 8.40 7.86 1shlB1 ALA 270 HA 0.32 0.12 0.50 -0.75 4.34 4.53 1shlB1 ALA 270 HB3 0.10 0.04 0.13 -0.04 1.41 1.64 1shlB1 ARG 271 H -0.03 0.31 0.08 -0.55 8.46 8.27 1shlB1 ARG 271 HA -0.02 0.09 0.54 -0.75 4.34 4.19 1shlB1 ARG 271 HB2 -0.14 -0.01 0.16 -0.04 1.90 1.87 1shlB1 ARG 271 HB3 -0.15 -0.05 -0.01 -0.04 1.80 1.55 1shlB1 ARG 271 HG2 -0.03 -0.01 0.04 -0.04 1.67 1.62 1shlB1 ARG 271 HG3 -0.03 0.10 0.01 -0.04 1.67 1.71 1shlB1 ARG 271 HD2 -0.06 -0.03 -0.01 -0.04 3.22 3.08 1shlB1 ARG 271 HD3 -0.04 -0.03 -0.03 -0.04 3.22 3.08 1shlB1 HIS 272 H -0.27 0.39 -0.30 -0.55 8.41 7.68 1shlB1 HIS 272 HA -0.50 -0.03 0.39 -0.75 4.63 3.74 1shlB1 HIS 272 HB2 -1.10 0.19 0.13 -0.04 3.26 2.44 1shlB1 HIS 272 HB3 -2.28 -0.04 -0.04 -0.04 3.20 0.80 1shlB1 HIS 272 HD2 -0.62 -0.02 0.06 -0.04 6.97 6.35 1shlB1 HIS 272 HE1 -0.34 -0.05 -0.03 -0.04 7.75 7.29 1shlB1 PHE 273 H -0.04 0.31 -0.52 -0.55 8.34 7.53 1shlB1 PHE 273 HA 0.06 0.06 0.52 -0.75 4.62 4.50 1shlB1 PHE 273 HB2 0.03 0.19 0.25 -0.04 3.15 3.58 1shlB1 PHE 273 HB3 0.06 -0.08 0.26 -0.04 3.06 3.26 1shlB1 PHE 273 HD2 0.12 0.01 -0.02 -0.04 7.28 7.35 1shlB1 PHE 273 HE2 0.23 0.01 0.07 -0.04 7.38 7.65 1shlB1 PHE 273 HZ 0.29 -0.14 0.08 -0.04 7.32 7.51 1shlB1 GLN 287 HA -0.05 -0.05 0.21 -0.75 4.36 3.72 1shlB1 GLN 287 HB2 0.14 -0.06 -0.03 -0.04 2.15 2.16 1shlB1 GLN 287 HB3 0.07 -0.06 0.03 -0.04 2.02 2.01 1shlB1 GLN 287 HG2 0.02 0.00 0.02 -0.04 2.40 2.40 1shlB1 GLN 287 HG3 -0.04 0.01 0.06 -0.04 2.39 2.38 1shlB1 GLN 287 HE21 0.04 0.00 0.00 -0.04 6.97 6.97 1shlB1 GLN 287 HE22 0.02 -0.00 0.01 -0.04 7.69 7.67 1shlB1 ILE 288 H 0.07 0.20 0.17 -0.55 8.25 8.13 1shlB1 ILE 288 HA 0.20 0.16 0.76 -0.75 4.18 4.55 1shlB1 ILE 288 HB 0.08 0.05 -0.18 -0.04 1.89 1.80 1shlB1 ILE 288 HG12 0.11 0.15 0.03 -0.04 1.49 1.74 1shlB1 ILE 288 HG13 0.15 0.01 0.16 -0.04 1.21 1.49 1shlB1 ILE 288 HG23 0.05 -0.00 -0.02 -0.04 0.93 0.91 1shlB1 ILE 288 HD13 0.08 -0.03 -0.02 -0.04 0.88 0.87 1shlB1 PRO 289 HA 0.04 0.08 0.75 -0.51 4.44 4.80 1shlB1 PRO 289 HB2 0.24 0.02 -0.06 -0.04 2.28 2.44 1shlB1 PRO 289 HB3 -0.01 0.05 0.11 -0.04 2.02 2.12 1shlB1 PRO 289 HG2 0.43 0.02 -0.02 -0.04 2.03 2.42 1shlB1 PRO 289 HG3 0.25 -0.07 0.06 -0.04 2.03 2.23 1shlB1 PRO 289 HD2 0.19 0.14 0.20 -0.04 3.68 4.18 1shlB1 PRO 289 HD3 0.23 0.16 0.20 -0.04 3.65 4.21 1shlB1 CYS 290 H 0.12 0.44 0.35 -0.55 8.50 8.86 1shlB1 CYS 290 HA 0.09 0.17 0.91 -0.75 4.58 5.00 1shlB1 CYS 290 HB2 0.06 -0.04 -0.11 -0.04 2.97 2.84 1shlB1 CYS 290 HB3 0.07 0.08 -0.33 -0.04 2.97 2.74 1shlB1 VAL 291 H 0.08 0.28 0.17 -0.55 8.24 8.23 1shlB1 VAL 291 HA 0.14 0.40 1.32 -0.75 4.13 5.24 1shlB1 VAL 291 HB 0.09 -0.03 -0.02 -0.04 2.12 2.12 1shlB1 VAL 291 HG13 0.09 -0.01 -0.19 -0.04 0.97 0.83 1shlB1 VAL 291 HG23 0.14 -0.02 -0.30 -0.04 0.95 0.73 1shlB1 VAL 292 H 0.17 0.60 0.38 -0.55 8.24 8.84 1shlB1 VAL 292 HA 0.08 0.17 0.97 -0.75 4.13 4.60 1shlB1 VAL 292 HB 0.20 -0.06 0.20 -0.04 2.12 2.42 1shlB1 VAL 292 HG13 0.05 0.02 -0.10 -0.04 0.97 0.90 1shlB1 VAL 292 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.83 1shlB1 SER 293 H 0.09 0.25 0.13 -0.55 8.46 8.38 1shlB1 SER 293 HA 0.13 0.19 1.21 -0.75 4.49 5.27 1shlB1 SER 293 HB2 0.07 -0.02 -0.04 -0.04 3.95 3.92 1shlB1 SER 293 HB3 0.07 0.06 0.11 -0.04 3.93 4.12 1shlB1 MET 294 H 0.16 0.67 0.36 -0.55 8.47 9.11 1shlB1 MET 294 HA 0.11 0.18 0.76 -0.75 4.52 4.81 1shlB1 MET 294 HB2 0.25 0.12 0.13 -0.04 2.15 2.61 1shlB1 MET 294 HB3 0.20 -0.13 0.17 -0.04 2.03 2.23 1shlB1 MET 294 HG2 0.13 -0.04 -0.14 -0.04 2.63 2.55 1shlB1 MET 294 HG3 0.10 0.01 0.00 -0.04 2.56 2.63 1shlB1 MET 294 HE3 0.11 -0.07 -0.07 -0.04 2.10 2.02 1shlB1 LEU 295 H 0.12 -0.02 0.09 -0.55 8.37 8.01 1shlB1 LEU 295 HA 0.21 -0.03 0.47 -0.75 4.35 4.25 1shlB1 LEU 295 HB2 0.11 -0.02 0.10 -0.04 1.64 1.78 1shlB1 LEU 295 HB3 0.24 0.10 0.10 -0.04 1.64 2.04 1shlB1 LEU 295 HG 0.09 -0.05 0.04 -0.04 1.64 1.67 1shlB1 LEU 295 HD13 0.16 0.00 -0.02 -0.04 0.93 1.03 1shlB1 LEU 295 HD23 0.06 0.02 -0.24 -0.04 0.89 0.69 1shlB1 THR 296 H 0.25 0.10 0.20 -0.55 8.28 8.28 1shlB1 THR 296 HA 0.03 0.23 0.91 -0.75 4.39 4.80 1shlB1 THR 296 HB 0.02 0.03 0.17 -0.04 4.32 4.50 1shlB1 THR 296 HG23 0.09 -0.01 -0.02 -0.04 1.22 1.24 1shlB1 LYS 297 H -0.24 0.05 0.07 -0.55 8.42 7.74 1shlB1 LYS 297 HA -0.15 0.22 0.40 -0.75 4.32 4.04 1shlB1 LYS 297 HB2 -1.30 -0.04 -0.14 -0.04 1.87 0.35 1shlB1 LYS 297 HB3 -0.31 -0.03 -0.30 -0.04 1.79 1.11 1shlB1 LYS 297 HG2 -0.38 -0.05 -0.98 -0.04 1.46 0.02 1shlB1 LYS 297 HG3 -0.82 0.01 -0.24 -0.04 1.46 0.37 1shlB1 LYS 297 HD2 -0.15 0.02 -0.21 -0.04 1.69 1.31 1shlB1 LYS 297 HD3 -0.15 -0.06 -0.30 -0.04 1.68 1.13 1shlB1 LYS 297 HE2 -0.06 0.04 0.09 -0.04 2.99 3.02 1shlB1 LYS 297 HE3 -0.09 -0.04 -0.06 -0.04 2.99 2.77 1shlB1 GLU 298 H -0.07 0.60 0.39 -0.55 8.60 8.97 1shlB1 GLU 298 HA -0.04 0.03 0.74 -0.75 4.29 4.27 1shlB1 GLU 298 HB2 0.09 0.08 0.17 -0.04 2.09 2.40 1shlB1 GLU 298 HB3 -0.05 -0.07 0.04 -0.04 1.99 1.86 1shlB1 GLU 298 HG2 -0.02 -0.08 0.02 -0.04 2.34 2.21 1shlB1 GLU 298 HG3 0.01 0.10 0.04 -0.04 2.34 2.45 1shlB1 LEU 299 H -0.16 0.02 0.20 -0.55 8.37 7.89 1shlB1 LEU 299 HA 0.08 0.29 1.08 -0.75 4.35 5.04 1shlB1 LEU 299 HB2 0.12 0.06 -0.07 -0.04 1.64 1.70 1shlB1 LEU 299 HB3 -0.14 -0.21 0.18 -0.04 1.64 1.43 1shlB1 LEU 299 HG -0.65 -0.05 -0.24 -0.04 1.64 0.65 1shlB1 LEU 299 HD13 -0.10 0.07 -0.09 -0.04 0.93 0.76 1shlB1 LEU 299 HD23 -0.09 -0.01 -0.08 -0.04 0.89 0.67 1shlB1 TYR 300 H 0.12 0.35 0.13 -0.55 8.29 8.33 1shlB1 TYR 300 HA -0.15 0.21 0.84 -0.75 4.56 4.71 1shlB1 TYR 300 HB2 -0.00 0.08 0.03 -0.04 3.06 3.14 1shlB1 TYR 300 HB3 -0.00 -0.03 -0.06 -0.04 2.98 2.85 1shlB1 TYR 300 HD2 0.00 0.06 -0.31 -0.04 7.15 6.86 1shlB1 TYR 300 HE2 0.00 0.06 -0.24 -0.04 6.85 6.64 1shlB1 PHE 301 H 0.05 0.29 0.14 -0.55 8.34 8.27 1shlB1 PHE 301 HA 0.01 0.14 0.58 -0.75 4.62 4.60 1shlB1 PHE 301 HB2 0.01 0.27 0.17 -0.04 3.15 3.57 1shlB1 PHE 301 HB3 -0.05 0.06 0.15 -0.04 3.06 3.18 1shlB1 PHE 301 HD2 -0.03 0.12 0.01 -0.04 7.28 7.34 1shlB1 PHE 301 HE2 0.13 -0.03 -0.10 -0.04 7.38 7.34 1shlB1 PHE 301 HZ 0.23 -0.07 -0.11 -0.04 7.32 7.34 1shlB1 SER 302 H 0.18 -0.09 -0.46 -0.55 8.46 7.54 1shlB1 SER 302 HA 0.07 0.26 0.81 -0.75 4.49 4.88 1shlB1 SER 302 HB2 0.04 -0.22 0.19 -0.04 3.95 3.92 1shlB1 SER 302 HB3 0.08 0.04 0.10 -0.04 3.93 4.11 1shlB1 GLN 303 H 0.02 0.07 0.04 -0.55 8.47 8.06 1shlB1 GLN 303 HA 0.04 0.26 0.59 -0.75 4.36 4.50 1shlB1 GLN 303 HB2 0.01 -0.03 0.05 -0.04 2.15 2.14 1shlB1 GLN 303 HB3 0.02 0.03 -0.02 -0.04 2.02 2.02 1shlB1 GLN 303 HG2 0.02 0.04 -0.05 -0.04 2.40 2.37 1shlB1 GLN 303 HG3 0.03 0.14 -0.35 -0.04 2.39 2.17 1shlB1 GLN 303 HE21 0.02 0.01 0.06 -0.04 6.97 7.01 1shlB1 GLN 303 HE22 0.03 0.20 0.06 -0.04 7.69 7.94