============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TYR 6 0.840 18.941 70.263 82.904 -99.200 -91.000 PHE 9 1.000 7.512 62.869 80.729 -99.200 -91.000 TYR 14 0.840 6.556 64.000 67.368 -99.200 -91.000 TRP 21 1.040 18.056 77.244 79.210 -99.200 -91.000 TRP6 21 1.020 19.218 79.257 79.526 -99.200 -91.000 PHE 29 1.000 5.255 76.062 88.685 -99.200 -91.000 TRP 43 1.040 4.597 69.829 73.536 -99.200 -91.000 TRP6 43 1.020 5.893 71.384 74.760 -99.200 -91.000 HIS 44 0.900 -0.241 70.190 79.965 -99.200 -91.000 TRP 47 1.040 5.895 79.271 81.868 -99.200 -91.000 TRP6 47 1.020 5.997 81.606 82.247 -99.200 -91.000 TRP 49 1.040 10.240 80.199 85.554 -99.200 -91.000 TRP6 49 1.020 11.721 79.098 87.024 -99.200 -91.000 TYR 59 0.840 13.118 76.095 73.253 -99.200 -91.000 TRP 84 1.040 1.224 78.376 69.052 -99.200 -91.000 TRP6 84 1.020 1.125 80.420 70.231 -99.200 -91.000 TYR 86 0.840 2.770 81.005 76.760 -99.200 -91.000 TYR 97 0.840 8.429 76.017 64.547 -99.200 -91.000 PHE 100 1.000 20.723 75.382 69.620 -99.200 -91.000 HIS 107 0.900 28.313 72.329 67.981 -99.200 -91.000 TYR 110 0.840 24.706 70.306 74.753 -99.200 -91.000 TYR 114 0.840 25.890 80.907 61.239 -99.200 -91.000 TRP 119 1.040 11.594 84.538 69.005 -99.200 -91.000 TRP6 119 1.020 11.675 86.133 70.739 -99.200 -91.000 TYR 123 0.840 1.862 85.411 74.267 -99.200 -91.000 TRP 143 1.040 8.206 85.494 59.107 -99.200 -91.000 TRP6 143 1.020 7.324 84.209 60.860 -99.200 -91.000 TYR 146 0.840 14.260 91.735 66.672 -99.200 -91.000 TYR 147 0.840 23.961 88.594 62.937 -99.200 -91.000 TYR 149 0.840 28.448 87.390 66.685 -99.200 -91.000 TYR 156 0.840 21.236 85.478 60.739 -99.200 -91.000 PHE 158 1.000 14.011 84.688 59.590 -99.200 -91.000 TYR 167 0.840 4.516 78.803 60.808 -99.200 -91.000 PHE 174 1.000 10.885 81.064 58.561 -99.200 -91.000 PHE 175 1.000 18.093 76.457 58.406 -99.200 -91.000 TYR 177 0.840 15.364 87.054 54.044 -99.200 -91.000 TYR 184 0.840 23.008 79.446 57.513 -99.200 -91.000 TYR 190 0.840 27.085 68.540 57.958 -99.200 -91.000 TYR 194 0.840 12.070 71.427 62.222 -99.200 -91.000 PHE 196 1.000 6.050 75.426 68.635 -99.200 -91.000 PHE 201 1.000 12.967 86.608 78.407 -99.200 -91.000 TRP 212 1.040 5.914 71.323 66.569 -99.200 -91.000 TRP6 212 1.020 7.825 69.941 66.551 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oa3D1 THR 2 HA 0.01 0.14 0.46 -0.75 4.39 4.24 1oa3D1 THR 2 HB 0.03 -0.04 -0.02 -0.04 4.32 4.25 1oa3D1 THR 2 HG23 0.06 -0.02 -0.19 -0.04 1.22 1.03 1oa3D1 SER 3 H 0.23 0.58 0.33 -0.55 8.46 9.04 1oa3D1 SER 3 HA 0.12 0.12 0.69 -0.75 4.49 4.66 1oa3D1 SER 3 HB2 0.20 0.17 -0.08 -0.04 3.95 4.20 1oa3D1 SER 3 HB3 0.08 -0.02 0.03 -0.04 3.93 3.98 1oa3D1 CYS 4 H 0.05 0.13 0.22 -0.55 8.50 8.35 1oa3D1 CYS 4 HA 0.10 0.29 1.08 -0.75 4.58 5.29 1oa3D1 CYS 4 HB2 0.02 -0.03 0.07 -0.04 2.97 2.99 1oa3D1 CYS 4 HB3 0.06 0.05 0.17 -0.04 2.97 3.20 1oa3D1 ASP 5 H 0.02 -0.02 0.08 -0.55 8.40 7.93 1oa3D1 ASP 5 HA 0.00 0.11 0.50 -0.75 4.63 4.49 1oa3D1 ASP 5 HB2 -0.01 -0.03 0.10 -0.04 2.71 2.72 1oa3D1 ASP 5 HB3 -0.00 -0.05 -0.00 -0.04 2.70 2.61 1oa3D1 GLN 6 H -0.04 0.15 0.20 -0.55 8.47 8.22 1oa3D1 GLN 6 HA -0.16 0.14 0.23 -0.75 4.36 3.81 1oa3D1 GLN 6 HB2 -0.14 0.06 0.17 -0.04 2.15 2.21 1oa3D1 GLN 6 HB3 -0.21 -0.04 0.12 -0.04 2.02 1.85 1oa3D1 GLN 6 HG2 -1.71 -0.07 -0.27 -0.04 2.40 0.31 1oa3D1 GLN 6 HG3 -0.44 0.09 0.06 -0.04 2.39 2.06 1oa3D1 GLN 6 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.91 1oa3D1 GLN 6 HE22 -0.19 0.42 0.02 -0.04 7.69 7.90 1oa3D1 TYR 7 H 0.01 0.06 -0.23 -0.55 8.29 7.58 1oa3D1 TYR 7 HA -0.00 0.08 0.93 -0.75 4.56 4.82 1oa3D1 TYR 7 HB2 -0.02 -0.00 0.04 -0.04 3.06 3.04 1oa3D1 TYR 7 HB3 -0.02 0.05 0.13 -0.04 2.98 3.10 1oa3D1 TYR 7 HD2 0.01 -0.02 -0.04 -0.04 7.15 7.06 1oa3D1 TYR 7 HE2 0.05 0.01 -0.12 -0.04 6.85 6.75 1oa3D1 ALA 8 H -0.02 0.42 -0.25 -0.55 8.40 8.00 1oa3D1 ALA 8 HA -0.11 0.05 0.47 -0.75 4.34 3.99 1oa3D1 ALA 8 HB3 -0.13 0.00 0.03 -0.04 1.41 1.27 1oa3D1 THR 9 H -0.32 0.23 0.28 -0.55 8.28 7.92 1oa3D1 THR 9 HA -0.18 0.32 0.89 -0.75 4.39 4.67 1oa3D1 THR 9 HB -0.07 0.02 0.02 -0.04 4.32 4.25 1oa3D1 THR 9 HG23 -0.03 0.03 -0.19 -0.04 1.22 0.98 1oa3D1 PHE 10 H -0.00 0.69 0.36 -0.55 8.34 8.83 1oa3D1 PHE 10 HA -0.00 0.13 0.79 -0.75 4.62 4.79 1oa3D1 PHE 10 HB2 -0.05 -0.06 0.11 -0.04 3.15 3.11 1oa3D1 PHE 10 HB3 -0.01 0.05 0.03 -0.04 3.06 3.09 1oa3D1 PHE 10 HD2 -0.02 -0.01 -0.06 -0.04 7.28 7.15 1oa3D1 PHE 10 HE2 0.00 0.02 -0.07 -0.04 7.38 7.28 1oa3D1 PHE 10 HZ 0.00 0.08 -0.33 -0.04 7.32 7.04 1oa3D1 SER 11 H 0.13 0.23 0.19 -0.55 8.46 8.46 1oa3D1 SER 11 HA 0.09 0.30 1.14 -0.75 4.49 5.26 1oa3D1 SER 11 HB2 0.05 -0.03 0.06 -0.04 3.95 4.00 1oa3D1 SER 11 HB3 0.05 0.02 0.06 -0.04 3.93 4.03 1oa3D1 GLY 12 H 0.11 0.69 0.29 -0.55 8.43 8.98 1oa3D1 GLY 12 HA2 0.07 -0.02 0.42 -0.51 4.01 3.98 1oa3D1 GLY 12 HA3 0.10 0.08 0.45 -0.51 4.01 4.13 1oa3D1 ASN 13 H 0.05 0.12 0.17 -0.55 8.53 8.33 1oa3D1 ASN 13 HA 0.01 -0.01 0.43 -0.75 4.76 4.44 1oa3D1 ASN 13 HB2 0.13 0.47 0.07 -0.04 2.88 3.52 1oa3D1 ASN 13 HB3 0.03 -0.04 0.28 -0.04 2.79 3.02 1oa3D1 ASN 13 HD21 0.06 -0.02 -0.07 -0.04 7.03 6.96 1oa3D1 ASN 13 HD22 0.11 0.23 -0.39 -0.04 7.74 7.64 1oa3D1 GLY 14 H -0.00 0.02 -0.11 -0.55 8.43 7.79 1oa3D1 GLY 14 HA2 -0.05 -0.06 0.41 -0.51 4.01 3.80 1oa3D1 GLY 14 HA3 -0.18 0.16 0.69 -0.51 4.01 4.16 1oa3D1 TYR 15 H 0.09 0.69 -0.07 -0.55 8.29 8.45 1oa3D1 TYR 15 HA 0.09 0.36 1.29 -0.75 4.56 5.54 1oa3D1 TYR 15 HB2 0.06 -0.00 0.08 -0.04 3.06 3.16 1oa3D1 TYR 15 HB3 0.05 -0.05 0.08 -0.04 2.98 3.02 1oa3D1 TYR 15 HD2 0.23 0.08 -0.02 -0.04 7.15 7.39 1oa3D1 TYR 15 HE2 0.10 0.04 -0.06 -0.04 6.85 6.88 1oa3D1 ILE 16 H 0.13 0.58 0.36 -0.55 8.25 8.78 1oa3D1 ILE 16 HA 0.05 0.22 0.91 -0.75 4.18 4.60 1oa3D1 ILE 16 HB 0.01 -0.03 0.03 -0.04 1.89 1.86 1oa3D1 ILE 16 HG12 0.04 -0.00 -0.08 -0.04 1.49 1.41 1oa3D1 ILE 16 HG13 0.07 -0.05 -0.55 -0.04 1.21 0.63 1oa3D1 ILE 16 HG23 -0.01 -0.01 -0.20 -0.04 0.93 0.67 1oa3D1 ILE 16 HD13 0.04 -0.00 -0.14 -0.04 0.88 0.73 1oa3D1 VAL 17 H -0.02 0.79 0.36 -0.55 8.24 8.82 1oa3D1 VAL 17 HA -0.52 0.29 1.07 -0.75 4.13 4.22 1oa3D1 VAL 17 HB 0.02 -0.05 0.13 -0.04 2.12 2.17 1oa3D1 VAL 17 HG13 -0.26 -0.00 -0.27 -0.04 0.97 0.40 1oa3D1 VAL 17 HG23 -0.46 -0.01 -0.09 -0.04 0.95 0.35 1oa3D1 SER 18 H -0.38 0.81 0.34 -0.55 8.46 8.69 1oa3D1 SER 18 HA -0.08 0.26 1.07 -0.75 4.49 4.98 1oa3D1 SER 18 HB2 -0.10 0.03 0.01 -0.04 3.95 3.85 1oa3D1 SER 18 HB3 -0.01 -0.04 -0.02 -0.04 3.93 3.82 1oa3D1 ASN 19 H -0.02 0.55 0.16 -0.55 8.53 8.67 1oa3D1 ASN 19 HA 0.04 0.05 0.53 -0.75 4.76 4.62 1oa3D1 ASN 19 HB2 0.02 -0.03 0.02 -0.04 2.88 2.85 1oa3D1 ASN 19 HB3 -0.01 0.04 -0.03 -0.04 2.79 2.75 1oa3D1 ASN 19 HD21 0.10 0.40 -0.17 -0.04 7.03 7.31 1oa3D1 ASN 19 HD22 0.02 0.33 -0.35 -0.04 7.74 7.70 1oa3D1 ASN 20 H 0.05 0.08 0.06 -0.55 8.53 8.17 1oa3D1 ASN 20 HA 0.23 0.02 0.33 -0.75 4.76 4.58 1oa3D1 ASN 20 HB2 0.11 -0.03 -0.20 -0.04 2.88 2.72 1oa3D1 ASN 20 HB3 0.09 0.26 -0.54 -0.04 2.79 2.56 1oa3D1 ASN 20 HD21 0.30 0.01 -0.05 -0.04 7.03 7.26 1oa3D1 ASN 20 HD22 0.45 0.02 -0.03 -0.04 7.74 8.14 1oa3D1 LEU 21 H -0.22 0.57 -0.01 -0.55 8.37 8.16 1oa3D1 LEU 21 HA -0.21 0.11 0.71 -0.75 4.35 4.21 1oa3D1 LEU 21 HB2 -0.16 -0.10 0.24 -0.04 1.64 1.58 1oa3D1 LEU 21 HB3 -0.05 0.03 0.13 -0.04 1.64 1.71 1oa3D1 LEU 21 HG -0.04 0.05 -0.09 -0.04 1.64 1.52 1oa3D1 LEU 21 HD13 0.17 0.04 0.03 -0.04 0.93 1.13 1oa3D1 LEU 21 HD23 0.11 0.04 -0.17 -0.04 0.89 0.83 1oa3D1 TRP 22 H 0.03 0.43 -0.22 -0.55 7.97 7.66 1oa3D1 TRP 22 HA 0.03 0.02 0.16 -0.75 4.62 4.08 1oa3D1 TRP 22 HB2 0.03 -0.00 -0.01 -0.04 3.23 3.21 1oa3D1 TRP 22 HB3 0.12 -0.02 -0.04 -0.04 3.23 3.25 1oa3D1 TRP 22 HD1 0.02 0.10 -0.01 -0.04 7.22 7.29 1oa3D1 TRP 22 HE1 -0.07 0.05 -0.36 -0.04 10.20 9.78 1oa3D1 TRP 22 HE3 -0.06 -0.04 -0.41 -0.04 7.59 7.04 1oa3D1 TRP 22 HZ2 -0.16 -0.03 -0.16 -0.04 7.44 7.05 1oa3D1 TRP 22 HZ3 -0.09 -0.03 -0.11 -0.04 7.13 6.86 1oa3D1 TRP 22 HH2 -0.12 -0.04 -0.07 -0.04 7.19 6.92 1oa3D1 GLY 23 H -1.19 0.36 -0.44 -0.55 8.43 6.61 1oa3D1 GLY 23 HA2 -0.41 0.09 0.73 -0.51 4.01 3.91 1oa3D1 GLY 23 HA3 -1.27 0.20 0.26 -0.51 4.01 2.70 1oa3D1 ALA 24 H -0.35 0.41 -0.23 -0.55 8.40 7.68 1oa3D1 ALA 24 HA -0.78 0.07 0.28 -0.75 4.34 3.15 1oa3D1 ALA 24 HB3 0.03 -0.01 0.08 -0.04 1.41 1.48 1oa3D1 SER 25 H -0.12 0.10 -0.28 -0.55 8.46 7.62 1oa3D1 SER 25 HA -0.01 0.12 0.42 -0.75 4.49 4.27 1oa3D1 SER 25 HB2 -0.01 -0.01 0.12 -0.04 3.95 4.02 1oa3D1 SER 25 HB3 -0.01 -0.04 0.08 -0.04 3.93 3.91 1oa3D1 ALA 26 H -0.26 0.54 -0.57 -0.55 8.40 7.56 1oa3D1 ALA 26 HA -0.08 0.01 0.53 -0.75 4.34 4.04 1oa3D1 ALA 26 HB3 -0.24 0.01 0.03 -0.04 1.41 1.16 1oa3D1 GLY 27 H -0.09 0.46 -0.22 -0.55 8.43 8.04 1oa3D1 GLY 27 HA2 0.05 -0.01 0.67 -0.51 4.01 4.20 1oa3D1 GLY 27 HA3 0.07 0.12 0.28 -0.51 4.01 3.97 1oa3D1 SER 28 H 0.28 0.53 0.37 -0.55 8.46 9.09 1oa3D1 SER 28 HA 0.20 0.17 0.91 -0.75 4.49 5.01 1oa3D1 SER 28 HB2 0.10 -0.07 0.12 -0.04 3.95 4.06 1oa3D1 SER 28 HB3 0.07 -0.02 0.05 -0.04 3.93 3.99 1oa3D1 GLY 29 H -0.01 0.27 0.21 -0.55 8.43 8.35 1oa3D1 GLY 29 HA2 -0.16 -0.06 0.32 -0.51 4.01 3.59 1oa3D1 GLY 29 HA3 -0.62 0.40 0.98 -0.51 4.01 4.26 1oa3D1 PHE 30 H -1.54 0.65 0.43 -0.55 8.34 7.32 1oa3D1 PHE 30 HA -0.48 0.11 0.69 -0.75 4.62 4.19 1oa3D1 PHE 30 HB2 -0.16 0.01 0.09 -0.04 3.15 3.04 1oa3D1 PHE 30 HB3 -0.26 0.05 -0.32 -0.04 3.06 2.49 1oa3D1 PHE 30 HD2 -0.17 0.00 -0.26 -0.04 7.28 6.82 1oa3D1 PHE 30 HE2 -0.10 0.00 -0.22 -0.04 7.38 7.02 1oa3D1 PHE 30 HZ -0.13 0.01 -0.20 -0.04 7.32 6.96 1oa3D1 GLY 31 H 0.16 0.31 0.23 -0.55 8.43 8.58 1oa3D1 GLY 31 HA2 0.06 0.27 0.87 -0.51 4.01 4.70 1oa3D1 GLY 31 HA3 0.23 0.00 0.37 -0.51 4.01 4.10 1oa3D1 CYS 32 H 0.25 0.76 0.42 -0.55 8.50 9.38 1oa3D1 CYS 32 HA 0.16 0.24 1.03 -0.75 4.58 5.25 1oa3D1 CYS 32 HB2 0.21 -0.06 -0.01 -0.04 2.97 3.07 1oa3D1 CYS 32 HB3 0.13 0.03 -0.08 -0.04 2.97 3.01 1oa3D1 VAL 33 H 0.16 0.62 0.37 -0.55 8.24 8.83 1oa3D1 VAL 33 HA 0.17 0.27 1.09 -0.75 4.13 4.91 1oa3D1 VAL 33 HB 0.17 -0.00 -0.16 -0.04 2.12 2.08 1oa3D1 VAL 33 HG13 0.20 -0.01 -0.23 -0.04 0.97 0.89 1oa3D1 VAL 33 HG23 0.28 0.01 -0.15 -0.04 0.95 1.05 1oa3D1 THR 34 H -0.02 0.66 0.31 -0.55 8.28 8.68 1oa3D1 THR 34 HA -0.17 0.20 0.91 -0.75 4.39 4.58 1oa3D1 THR 34 HB -1.25 -0.09 0.13 -0.04 4.32 3.07 1oa3D1 THR 34 HG23 -0.17 0.03 -0.19 -0.04 1.22 0.85 1oa3D1 SER 35 H -0.46 0.27 0.08 -0.55 8.46 7.80 1oa3D1 SER 35 HA 0.04 0.09 0.87 -0.75 4.49 4.74 1oa3D1 SER 35 HB2 -0.07 -0.03 0.01 -0.04 3.95 3.82 1oa3D1 SER 35 HB3 -0.49 0.04 0.11 -0.04 3.93 3.55 1oa3D1 VAL 36 H 0.06 0.50 0.35 -0.55 8.24 8.60 1oa3D1 VAL 36 HA -0.03 0.12 0.64 -0.75 4.13 4.11 1oa3D1 VAL 36 HB 0.07 0.08 -0.05 -0.04 2.12 2.18 1oa3D1 VAL 36 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.85 1oa3D1 VAL 36 HG23 0.07 -0.01 -0.17 -0.04 0.95 0.81 1oa3D1 SER 37 H 0.05 0.51 0.30 -0.55 8.46 8.77 1oa3D1 SER 37 HA 0.03 0.11 0.74 -0.75 4.49 4.61 1oa3D1 SER 37 HB2 0.04 0.07 -0.08 -0.04 3.95 3.93 1oa3D1 SER 37 HB3 0.05 0.04 0.10 -0.04 3.93 4.09 1oa3D1 LEU 38 H 0.06 0.15 0.04 -0.55 8.37 8.08 1oa3D1 LEU 38 HA 0.06 0.23 0.77 -0.75 4.35 4.66 1oa3D1 LEU 38 HB2 0.08 -0.02 -0.10 -0.04 1.64 1.57 1oa3D1 LEU 38 HB3 0.18 -0.00 0.00 -0.04 1.64 1.78 1oa3D1 LEU 38 HG 0.20 0.07 -0.06 -0.04 1.64 1.81 1oa3D1 LEU 38 HD13 -0.08 -0.00 -0.18 -0.04 0.93 0.63 1oa3D1 LEU 38 HD23 0.07 -0.02 -0.34 -0.04 0.89 0.56 1oa3D1 ASN 39 H 0.08 0.10 -0.14 -0.55 8.53 8.03 1oa3D1 ASN 39 HA 0.12 0.14 0.82 -0.75 4.76 5.08 1oa3D1 ASN 39 HB2 0.06 0.01 0.12 -0.04 2.88 3.03 1oa3D1 ASN 39 HB3 0.06 0.02 0.00 -0.04 2.79 2.83 1oa3D1 ASN 39 HD21 0.04 0.03 -0.00 -0.04 7.03 7.05 1oa3D1 ASN 39 HD22 0.04 0.02 0.04 -0.04 7.74 7.81 1oa3D1 GLY 40 H 0.13 0.17 0.10 -0.55 8.43 8.28 1oa3D1 GLY 40 HA2 0.09 -0.01 0.32 -0.51 4.01 3.89 1oa3D1 GLY 40 HA3 0.08 0.07 0.65 -0.51 4.01 4.30 1oa3D1 ALA 41 H 0.08 0.10 0.12 -0.55 8.40 8.16 1oa3D1 ALA 41 HA 0.15 0.14 0.69 -0.75 4.34 4.57 1oa3D1 ALA 41 HB3 0.07 -0.04 0.02 -0.04 1.41 1.42 1oa3D1 ALA 42 H -0.14 0.46 0.30 -0.55 8.40 8.47 1oa3D1 ALA 42 HA -0.13 0.25 0.59 -0.75 4.34 4.30 1oa3D1 ALA 42 HB3 -0.54 -0.02 0.07 -0.04 1.41 0.87 1oa3D1 SER 43 H 0.09 0.53 0.35 -0.55 8.46 8.89 1oa3D1 SER 43 HA 0.16 0.34 0.75 -0.75 4.49 4.99 1oa3D1 SER 43 HB2 0.08 0.14 -0.01 -0.04 3.95 4.11 1oa3D1 SER 43 HB3 0.08 -0.21 0.19 -0.04 3.93 3.94 1oa3D1 TRP 44 H -0.01 0.64 0.33 -0.55 7.97 8.38 1oa3D1 TRP 44 HA -0.08 0.04 0.75 -0.75 4.62 4.58 1oa3D1 TRP 44 HB2 -0.10 0.15 0.18 -0.04 3.23 3.42 1oa3D1 TRP 44 HB3 -0.07 -0.03 -0.15 -0.04 3.23 2.94 1oa3D1 TRP 44 HD1 -0.05 -0.02 -0.34 -0.04 7.22 6.76 1oa3D1 TRP 44 HE1 -0.17 0.01 -0.11 -0.04 10.20 9.90 1oa3D1 TRP 44 HE3 -0.08 0.08 -0.26 -0.04 7.59 7.29 1oa3D1 TRP 44 HZ2 -0.33 0.12 -0.02 -0.04 7.44 7.17 1oa3D1 TRP 44 HZ3 -0.12 -0.00 -0.28 -0.04 7.13 6.68 1oa3D1 TRP 44 HH2 -0.34 0.15 -0.27 -0.04 7.19 6.69 1oa3D1 HIS 45 H -0.02 0.56 0.40 -0.55 8.41 8.80 1oa3D1 HIS 45 HA -0.60 0.19 0.87 -0.75 4.63 4.34 1oa3D1 HIS 45 HB2 -0.16 0.09 0.08 -0.04 3.26 3.24 1oa3D1 HIS 45 HB3 -0.17 -0.04 0.03 -0.04 3.20 2.97 1oa3D1 HIS 45 HD2 -0.03 -0.00 -0.18 -0.04 6.97 6.70 1oa3D1 HIS 45 HE1 0.00 0.01 -0.12 -0.04 7.75 7.60 1oa3D1 ALA 46 H -0.20 0.65 0.39 -0.55 8.40 8.70 1oa3D1 ALA 46 HA 0.20 0.25 1.09 -0.75 4.34 5.12 1oa3D1 ALA 46 HB3 0.16 -0.01 0.05 -0.04 1.41 1.57 1oa3D1 ASP 47 H 0.22 0.73 0.40 -0.55 8.40 9.19 1oa3D1 ASP 47 HA -0.02 0.30 1.13 -0.75 4.63 5.29 1oa3D1 ASP 47 HB2 0.22 -0.04 0.06 -0.04 2.71 2.91 1oa3D1 ASP 47 HB3 0.13 0.02 0.02 -0.04 2.70 2.83 1oa3D1 TRP 48 H -0.51 0.65 0.42 -0.55 7.97 7.99 1oa3D1 TRP 48 HA -1.12 0.12 0.62 -0.75 4.62 3.49 1oa3D1 TRP 48 HB2 -0.29 0.09 0.09 -0.04 3.23 3.08 1oa3D1 TRP 48 HB3 -0.07 0.02 -0.05 -0.04 3.23 3.08 1oa3D1 TRP 48 HD1 0.01 -0.04 -0.44 -0.04 7.22 6.71 1oa3D1 TRP 48 HE1 0.22 -0.04 -0.30 -0.04 10.20 10.04 1oa3D1 TRP 48 HE3 0.04 0.04 -0.50 -0.04 7.59 7.12 1oa3D1 TRP 48 HZ2 -0.05 -0.02 -0.31 -0.04 7.44 7.01 1oa3D1 TRP 48 HZ3 0.09 0.02 -0.83 -0.04 7.13 6.37 1oa3D1 TRP 48 HH2 -0.01 0.05 -0.30 -0.04 7.19 6.88 1oa3D1 GLN 49 H -1.19 0.62 0.32 -0.55 8.47 7.67 1oa3D1 GLN 49 HA -0.20 0.22 0.80 -0.75 4.36 4.42 1oa3D1 GLN 49 HB2 -0.24 0.00 0.00 -0.04 2.15 1.88 1oa3D1 GLN 49 HB3 -0.32 -0.09 0.14 -0.04 2.02 1.70 1oa3D1 GLN 49 HG2 -0.07 0.02 -0.10 -0.04 2.40 2.21 1oa3D1 GLN 49 HG3 -0.09 0.09 0.14 -0.04 2.39 2.48 1oa3D1 GLN 49 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.87 1oa3D1 GLN 49 HE22 -0.04 0.01 -0.02 -0.04 7.69 7.59 1oa3D1 TRP 50 H 0.31 0.62 0.30 -0.55 7.97 8.66 1oa3D1 TRP 50 HA 0.03 0.28 1.01 -0.75 4.62 5.18 1oa3D1 TRP 50 HB2 0.04 -0.07 -0.16 -0.04 3.23 3.01 1oa3D1 TRP 50 HB3 -0.04 0.18 -0.05 -0.04 3.23 3.28 1oa3D1 TRP 50 HD1 -0.27 -0.08 -0.36 -0.04 7.22 6.47 1oa3D1 TRP 50 HE1 -0.22 -0.05 -0.20 -0.04 10.20 9.69 1oa3D1 TRP 50 HE3 -0.06 0.03 -0.29 -0.04 7.59 7.23 1oa3D1 TRP 50 HZ2 -0.13 -0.06 -0.30 -0.04 7.44 6.91 1oa3D1 TRP 50 HZ3 -0.06 0.10 -0.31 -0.04 7.13 6.83 1oa3D1 TRP 50 HH2 -0.09 -0.04 -0.13 -0.04 7.19 6.89 1oa3D1 SER 51 H 0.28 0.53 0.44 -0.55 8.46 9.17 1oa3D1 SER 51 HA 0.15 0.09 0.90 -0.75 4.49 4.88 1oa3D1 SER 51 HB2 0.08 -0.07 0.16 -0.04 3.95 4.08 1oa3D1 SER 51 HB3 0.09 0.00 0.02 -0.04 3.93 3.99 1oa3D1 GLY 52 H 0.08 0.03 0.14 -0.55 8.43 8.13 1oa3D1 GLY 52 HA2 0.05 -0.08 0.40 -0.51 4.01 3.87 1oa3D1 GLY 52 HA3 0.06 0.15 0.61 -0.51 4.01 4.32 1oa3D1 GLY 53 H 0.02 0.04 0.20 -0.55 8.43 8.14 1oa3D1 GLY 53 HA2 0.00 -0.08 0.39 -0.51 4.01 3.81 1oa3D1 GLY 53 HA3 -0.04 0.30 0.39 -0.51 4.01 4.15 1oa3D1 GLN 54 H 0.03 0.01 -0.04 -0.55 8.47 7.93 1oa3D1 GLN 54 HA 0.07 0.11 0.09 -0.75 4.36 3.87 1oa3D1 GLN 54 HB2 0.03 -0.05 0.07 -0.04 2.15 2.17 1oa3D1 GLN 54 HB3 0.03 -0.04 0.05 -0.04 2.02 2.02 1oa3D1 GLN 54 HG2 0.01 -0.01 -0.06 -0.04 2.40 2.31 1oa3D1 GLN 54 HG3 0.01 0.06 -0.20 -0.04 2.39 2.21 1oa3D1 GLN 54 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 1oa3D1 GLN 54 HE22 0.00 0.02 -0.04 -0.04 7.69 7.63 1oa3D1 ASN 55 H 0.06 0.00 -0.29 -0.55 8.53 7.76 1oa3D1 ASN 55 HA 0.14 0.21 0.78 -0.75 4.76 5.13 1oa3D1 ASN 55 HB2 0.06 -0.03 0.00 -0.04 2.88 2.86 1oa3D1 ASN 55 HB3 0.07 0.03 0.12 -0.04 2.79 2.97 1oa3D1 ASN 55 HD21 0.01 0.01 -0.06 -0.04 7.03 6.93 1oa3D1 ASN 55 HD22 0.02 -0.01 -0.04 -0.04 7.74 7.67 1oa3D1 ASN 56 H 0.09 0.65 -0.24 -0.55 8.53 8.48 1oa3D1 ASN 56 HA 0.01 0.06 0.90 -0.75 4.76 4.99 1oa3D1 ASN 56 HB2 -0.12 0.13 0.09 -0.04 2.88 2.94 1oa3D1 ASN 56 HB3 -0.13 0.04 -0.01 -0.04 2.79 2.65 1oa3D1 ASN 56 HD21 0.03 -0.05 -0.14 -0.04 7.03 6.83 1oa3D1 ASN 56 HD22 0.04 0.12 -0.14 -0.04 7.74 7.72 1oa3D1 VAL 57 H -0.25 0.07 0.06 -0.55 8.24 7.57 1oa3D1 VAL 57 HA -1.10 0.21 0.41 -0.75 4.13 2.90 1oa3D1 VAL 57 HB -0.09 -0.06 0.06 -0.04 2.12 1.99 1oa3D1 VAL 57 HG13 -0.35 -0.04 -0.12 -0.04 0.97 0.42 1oa3D1 VAL 57 HG23 -0.61 0.00 -0.09 -0.04 0.95 0.21 1oa3D1 LYS 58 H -0.91 0.65 0.30 -0.55 8.42 7.90 1oa3D1 LYS 58 HA -1.06 0.22 0.65 -0.75 4.32 3.37 1oa3D1 LYS 58 HB2 -1.60 -0.04 -0.09 -0.04 1.87 0.11 1oa3D1 LYS 58 HB3 -2.24 -0.11 -0.15 -0.04 1.79 -0.75 1oa3D1 LYS 58 HG2 -0.82 0.21 0.02 -0.04 1.46 0.84 1oa3D1 LYS 58 HG3 -1.32 -0.09 -0.15 -0.04 1.46 -0.13 1oa3D1 LYS 58 HD2 -0.88 -0.11 -0.18 -0.04 1.69 0.48 1oa3D1 LYS 58 HD3 -0.67 0.01 -0.37 -0.04 1.68 0.61 1oa3D1 LYS 58 HE2 -0.16 -0.13 -0.20 -0.04 2.99 2.47 1oa3D1 LYS 58 HE3 -0.21 -0.09 -0.54 -0.04 2.99 2.10 1oa3D1 SER 59 H -0.79 0.30 0.07 -0.55 8.46 7.49 1oa3D1 SER 59 HA -0.80 -0.10 0.63 -0.75 4.49 3.47 1oa3D1 SER 59 HB2 -0.17 0.17 0.02 -0.04 3.95 3.93 1oa3D1 SER 59 HB3 -0.39 0.07 -0.29 -0.04 3.93 3.28 1oa3D1 TYR 60 H 0.18 0.61 0.12 -0.55 8.29 8.64 1oa3D1 TYR 60 HA -0.08 0.34 0.46 -0.75 4.56 4.53 1oa3D1 TYR 60 HB2 0.21 -0.00 -0.08 -0.04 3.06 3.15 1oa3D1 TYR 60 HB3 0.19 -0.04 0.07 -0.04 2.98 3.16 1oa3D1 TYR 60 HD2 -0.05 0.03 -0.31 -0.04 7.15 6.79 1oa3D1 TYR 60 HE2 -0.15 -0.03 -0.34 -0.04 6.85 6.29 1oa3D1 GLN 61 H -0.08 0.11 0.00 -0.55 8.47 7.95 1oa3D1 GLN 61 HA -0.08 0.28 0.57 -0.75 4.36 4.37 1oa3D1 GLN 61 HB2 0.06 -0.11 0.13 -0.04 2.15 2.19 1oa3D1 GLN 61 HB3 0.21 -0.02 0.05 -0.04 2.02 2.22 1oa3D1 GLN 61 HG2 0.08 -0.02 0.08 -0.04 2.40 2.51 1oa3D1 GLN 61 HG3 0.00 0.01 0.04 -0.04 2.39 2.41 1oa3D1 GLN 61 HE21 0.25 0.11 0.09 -0.04 6.97 7.39 1oa3D1 GLN 61 HE22 0.17 -0.03 -0.20 -0.04 7.69 7.59 1oa3D1 ASN 62 H -0.38 0.51 0.34 -0.55 8.53 8.46 1oa3D1 ASN 62 HA -0.43 0.12 0.81 -0.75 4.76 4.50 1oa3D1 ASN 62 HB2 -0.60 -0.03 -0.14 -0.04 2.88 2.07 1oa3D1 ASN 62 HB3 -1.35 0.04 -0.62 -0.04 2.79 0.82 1oa3D1 ASN 62 HD21 -0.05 -0.12 -0.11 -0.04 7.03 6.71 1oa3D1 ASN 62 HD22 -0.27 0.57 -0.01 -0.04 7.74 7.99 1oa3D1 VAL 63 H -0.66 0.63 0.41 -0.55 8.24 8.07 1oa3D1 VAL 63 HA -0.66 0.33 1.08 -0.75 4.13 4.13 1oa3D1 VAL 63 HB -1.54 -0.06 0.05 -0.04 2.12 0.54 1oa3D1 VAL 63 HG13 -0.88 0.03 0.03 -0.04 0.97 0.11 1oa3D1 VAL 63 HG23 -0.24 0.00 -0.02 -0.04 0.95 0.66 1oa3D1 GLN 64 H -0.10 0.52 0.41 -0.55 8.47 8.76 1oa3D1 GLN 64 HA 0.12 0.20 0.73 -0.75 4.36 4.66 1oa3D1 GLN 64 HB2 0.18 0.03 0.11 -0.04 2.15 2.43 1oa3D1 GLN 64 HB3 0.03 -0.05 -0.15 -0.04 2.02 1.81 1oa3D1 GLN 64 HG2 0.02 -0.01 -0.04 -0.04 2.40 2.33 1oa3D1 GLN 64 HG3 0.11 0.08 -0.34 -0.04 2.39 2.19 1oa3D1 GLN 64 HE21 0.09 -0.01 -0.12 -0.04 6.97 6.89 1oa3D1 GLN 64 HE22 0.02 -0.01 -0.16 -0.04 7.69 7.49 1oa3D1 ILE 65 H 0.32 0.36 0.29 -0.55 8.25 8.67 1oa3D1 ILE 65 HA 0.16 0.33 1.24 -0.75 4.18 5.16 1oa3D1 ILE 65 HB 0.02 0.11 0.19 -0.04 1.89 2.16 1oa3D1 ILE 65 HG12 0.19 0.03 0.10 -0.04 1.49 1.77 1oa3D1 ILE 65 HG13 0.18 -0.01 -0.17 -0.04 1.21 1.16 1oa3D1 ILE 65 HG23 0.09 0.03 -0.00 -0.04 0.93 1.01 1oa3D1 ILE 65 HD13 0.05 -0.00 -0.20 -0.04 0.88 0.68 1oa3D1 ASN 66 H 0.02 0.53 0.32 -0.55 8.53 8.86 1oa3D1 ASN 66 HA 0.07 0.05 0.59 -0.75 4.76 4.71 1oa3D1 ASN 66 HB2 0.01 -0.01 0.19 -0.04 2.88 3.02 1oa3D1 ASN 66 HB3 0.03 -0.02 -0.01 -0.04 2.79 2.75 1oa3D1 ASN 66 HD21 0.03 -0.02 -0.09 -0.04 7.03 6.90 1oa3D1 ASN 66 HD22 0.01 -0.05 0.03 -0.04 7.74 7.69 1oa3D1 ILE 67 H 0.07 0.18 0.03 -0.55 8.25 7.98 1oa3D1 ILE 67 HA 0.07 0.16 0.76 -0.75 4.18 4.41 1oa3D1 ILE 67 HB 0.09 0.07 0.12 -0.04 1.89 2.13 1oa3D1 ILE 67 HG12 0.15 0.03 -0.30 -0.04 1.49 1.33 1oa3D1 ILE 67 HG13 0.15 0.11 -0.29 -0.04 1.21 1.13 1oa3D1 ILE 67 HG23 0.09 0.01 -0.17 -0.04 0.93 0.82 1oa3D1 ILE 67 HD13 0.19 0.02 -0.41 -0.04 0.88 0.64 1oa3D1 PRO 68 HA 0.02 0.05 0.36 -0.51 4.44 4.36 1oa3D1 PRO 68 HB2 0.02 0.04 -0.00 -0.04 2.28 2.29 1oa3D1 PRO 68 HB3 0.02 0.00 0.07 -0.04 2.02 2.07 1oa3D1 PRO 68 HG2 0.01 0.04 0.04 -0.04 2.03 2.09 1oa3D1 PRO 68 HG3 0.02 -0.00 0.00 -0.04 2.03 2.01 1oa3D1 PRO 68 HD2 0.03 0.12 0.11 -0.04 3.68 3.90 1oa3D1 PRO 68 HD3 0.03 0.23 -0.44 -0.04 3.65 3.43 1oa3D1 GLN 69 H 0.04 0.14 -0.23 -0.55 8.47 7.87 1oa3D1 GLN 69 HA 0.02 0.18 0.97 -0.75 4.36 4.79 1oa3D1 GLN 69 HB2 0.03 0.05 -0.05 -0.04 2.15 2.15 1oa3D1 GLN 69 HB3 0.02 -0.01 -0.11 -0.04 2.02 1.88 1oa3D1 GLN 69 HG2 0.04 0.01 0.07 -0.04 2.40 2.48 1oa3D1 GLN 69 HG3 0.03 -0.01 -0.02 -0.04 2.39 2.35 1oa3D1 GLN 69 HE21 0.02 0.00 0.00 -0.04 6.97 6.95 1oa3D1 GLN 69 HE22 0.02 0.03 -0.06 -0.04 7.69 7.64 1oa3D1 LYS 70 H 0.02 0.17 0.08 -0.55 8.42 8.14 1oa3D1 LYS 70 HA 0.09 0.12 0.55 -0.75 4.32 4.33 1oa3D1 LYS 70 HB2 -0.03 -0.02 0.16 -0.04 1.87 1.94 1oa3D1 LYS 70 HB3 0.07 -0.09 -0.07 -0.04 1.79 1.66 1oa3D1 LYS 70 HG2 0.03 0.05 -0.00 -0.04 1.46 1.49 1oa3D1 LYS 70 HG3 0.08 0.25 0.04 -0.04 1.46 1.80 1oa3D1 LYS 70 HD2 0.04 -0.09 -0.14 -0.04 1.69 1.46 1oa3D1 LYS 70 HD3 0.01 -0.02 0.05 -0.04 1.68 1.68 1oa3D1 LYS 70 HE2 0.04 -0.02 0.06 -0.04 2.99 3.03 1oa3D1 LYS 70 HE3 0.07 0.07 0.10 -0.04 2.99 3.19 1oa3D1 ARG 71 H 0.14 0.22 0.26 -0.55 8.46 8.53 1oa3D1 ARG 71 HA 0.20 0.16 0.83 -0.75 4.34 4.78 1oa3D1 ARG 71 HB2 0.03 -0.01 -0.00 -0.04 1.90 1.88 1oa3D1 ARG 71 HB3 0.01 -0.01 -0.00 -0.04 1.80 1.75 1oa3D1 ARG 71 HG2 0.06 0.00 -0.15 -0.04 1.67 1.54 1oa3D1 ARG 71 HG3 0.07 0.16 -0.44 -0.04 1.67 1.42 1oa3D1 ARG 71 HD2 0.03 -0.02 -0.07 -0.04 3.22 3.12 1oa3D1 ARG 71 HD3 0.03 0.00 -0.06 -0.04 3.22 3.16 1oa3D1 THR 72 H -0.17 0.12 0.12 -0.55 8.28 7.80 1oa3D1 THR 72 HA -0.47 0.25 0.54 -0.75 4.39 3.96 1oa3D1 THR 72 HB -0.36 0.12 -0.01 -0.04 4.32 4.03 1oa3D1 THR 72 HG23 -0.75 0.04 -0.07 -0.04 1.22 0.39 1oa3D1 VAL 73 H -0.26 0.66 0.35 -0.55 8.24 8.44 1oa3D1 VAL 73 HA -0.27 0.02 0.41 -0.75 4.13 3.53 1oa3D1 VAL 73 HB -0.21 0.05 0.25 -0.04 2.12 2.17 1oa3D1 VAL 73 HG13 -0.27 -0.01 -0.13 -0.04 0.97 0.51 1oa3D1 VAL 73 HG23 -0.67 0.02 -0.05 -0.04 0.95 0.21 1oa3D1 ASN 74 H -0.15 0.43 -0.11 -0.55 8.53 8.15 1oa3D1 ASN 74 HA -0.06 0.09 0.33 -0.75 4.76 4.37 1oa3D1 ASN 74 HB2 -0.10 0.01 -0.09 -0.04 2.88 2.65 1oa3D1 ASN 74 HB3 -0.06 0.04 -0.10 -0.04 2.79 2.63 1oa3D1 ASN 74 HD21 -0.05 -0.00 -0.07 -0.04 7.03 6.87 1oa3D1 ASN 74 HD22 -0.07 0.02 -0.09 -0.04 7.74 7.57 1oa3D1 SER 75 H -0.11 0.08 -0.43 -0.55 8.46 7.45 1oa3D1 SER 75 HA -0.04 0.06 0.36 -0.75 4.49 4.10 1oa3D1 SER 75 HB2 -0.03 -0.02 0.09 -0.04 3.95 3.94 1oa3D1 SER 75 HB3 -0.08 -0.07 0.08 -0.04 3.93 3.82 1oa3D1 ILE 76 H -0.07 0.32 -0.36 -0.55 8.25 7.59 1oa3D1 ILE 76 HA -0.01 0.01 0.53 -0.75 4.18 3.96 1oa3D1 ILE 76 HB -0.06 0.11 0.08 -0.04 1.89 1.98 1oa3D1 ILE 76 HG12 0.00 -0.03 -0.07 -0.04 1.49 1.35 1oa3D1 ILE 76 HG13 -0.03 0.01 -0.14 -0.04 1.21 1.00 1oa3D1 ILE 76 HG23 0.01 -0.03 -0.21 -0.04 0.93 0.66 1oa3D1 ILE 76 HD13 -0.04 -0.03 -0.13 -0.04 0.88 0.64 1oa3D1 GLY 77 H 0.00 0.38 0.21 -0.55 8.43 8.48 1oa3D1 GLY 77 HA2 -0.00 0.13 0.49 -0.51 4.01 4.12 1oa3D1 GLY 77 HA3 0.00 -0.05 0.33 -0.51 4.01 3.79 1oa3D1 SER 78 H 0.02 0.44 0.14 -0.55 8.46 8.52 1oa3D1 SER 78 HA 0.03 0.04 0.55 -0.75 4.49 4.36 1oa3D1 SER 78 HB2 0.02 -0.08 0.08 -0.04 3.95 3.94 1oa3D1 SER 78 HB3 0.01 0.15 -0.14 -0.04 3.93 3.92 1oa3D1 MET 79 H 0.06 -0.02 0.07 -0.55 8.47 8.03 1oa3D1 MET 79 HA 0.14 0.52 0.99 -0.75 4.52 5.42 1oa3D1 MET 79 HB2 0.07 -0.40 0.19 -0.04 2.15 1.97 1oa3D1 MET 79 HB3 0.09 0.11 0.20 -0.04 2.03 2.39 1oa3D1 MET 79 HG2 0.09 0.14 0.04 -0.04 2.63 2.85 1oa3D1 MET 79 HG3 0.06 -0.07 -0.49 -0.04 2.56 2.02 1oa3D1 MET 79 HE3 -0.17 0.01 -0.05 -0.04 2.10 1.85 1oa3D1 PRO 80 HA 0.04 0.19 0.68 -0.51 4.44 4.84 1oa3D1 PRO 80 HB2 -0.02 0.05 -0.06 -0.04 2.28 2.21 1oa3D1 PRO 80 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 1oa3D1 PRO 80 HG2 -0.01 0.03 -0.03 -0.04 2.03 1.99 1oa3D1 PRO 80 HG3 0.01 0.04 -0.02 -0.04 2.03 2.02 1oa3D1 PRO 80 HD2 0.06 0.29 -0.07 -0.04 3.68 3.92 1oa3D1 PRO 80 HD3 0.04 -0.04 -0.22 -0.04 3.65 3.39 1oa3D1 THR 81 H 0.00 0.54 0.45 -0.55 8.28 8.72 1oa3D1 THR 81 HA -0.21 0.16 0.49 -0.75 4.39 4.07 1oa3D1 THR 81 HB 0.05 0.05 0.03 -0.04 4.32 4.40 1oa3D1 THR 81 HG23 0.09 -0.03 -0.13 -0.04 1.22 1.10 1oa3D1 THR 82 H -0.25 0.46 0.34 -0.55 8.28 8.27 1oa3D1 THR 82 HA 0.03 0.26 0.94 -0.75 4.39 4.86 1oa3D1 THR 82 HB 0.01 0.07 0.09 -0.04 4.32 4.45 1oa3D1 THR 82 HG23 -0.05 -0.02 -0.10 -0.04 1.22 1.01 1oa3D1 ALA 83 H 0.20 0.74 0.38 -0.55 8.40 9.17 1oa3D1 ALA 83 HA 0.24 0.27 0.97 -0.75 4.34 5.07 1oa3D1 ALA 83 HB3 0.25 -0.01 -0.03 -0.04 1.41 1.58 1oa3D1 SER 84 H 0.25 0.63 0.33 -0.55 8.46 9.13 1oa3D1 SER 84 HA 0.09 0.37 1.04 -0.75 4.49 5.24 1oa3D1 SER 84 HB2 0.07 -0.00 0.04 -0.04 3.95 4.02 1oa3D1 SER 84 HB3 0.10 -0.07 0.20 -0.04 3.93 4.12 1oa3D1 TRP 85 H -0.21 0.66 0.37 -0.55 7.97 8.25 1oa3D1 TRP 85 HA -0.01 0.15 1.07 -0.75 4.62 5.07 1oa3D1 TRP 85 HB2 -0.02 0.06 0.07 -0.04 3.23 3.29 1oa3D1 TRP 85 HB3 0.12 -0.04 -0.16 -0.04 3.23 3.11 1oa3D1 TRP 85 HD1 0.25 -0.08 -0.27 -0.04 7.22 7.08 1oa3D1 TRP 85 HE1 0.31 0.20 -0.08 -0.04 10.20 10.59 1oa3D1 TRP 85 HE3 0.03 0.06 -0.49 -0.04 7.59 7.15 1oa3D1 TRP 85 HZ2 0.24 0.04 -0.54 -0.04 7.44 7.15 1oa3D1 TRP 85 HZ3 0.38 -0.03 -0.23 -0.04 7.13 7.21 1oa3D1 TRP 85 HH2 0.37 -0.06 -0.21 -0.04 7.19 7.25 1oa3D1 SER 86 H 0.22 0.62 0.44 -0.55 8.46 9.19 1oa3D1 SER 86 HA 0.03 0.13 0.60 -0.75 4.49 4.49 1oa3D1 SER 86 HB2 0.03 0.00 0.11 -0.04 3.95 4.05 1oa3D1 SER 86 HB3 -0.02 0.05 0.01 -0.04 3.93 3.93 1oa3D1 TYR 87 H 0.27 0.24 0.16 -0.55 8.29 8.40 1oa3D1 TYR 87 HA 0.02 0.33 1.05 -0.75 4.56 5.20 1oa3D1 TYR 87 HB2 0.26 -0.06 -0.10 -0.04 3.06 3.11 1oa3D1 TYR 87 HB3 -0.32 -0.01 -0.07 -0.04 2.98 2.54 1oa3D1 TYR 87 HD2 -0.17 0.01 -0.18 -0.04 7.15 6.77 1oa3D1 TYR 87 HE2 -0.02 0.05 -0.29 -0.04 6.85 6.55 1oa3D1 SER 88 H 0.13 0.62 0.34 -0.55 8.46 9.01 1oa3D1 SER 88 HA 0.02 0.17 0.97 -0.75 4.49 4.89 1oa3D1 SER 88 HB2 -0.01 0.01 -0.03 -0.04 3.95 3.87 1oa3D1 SER 88 HB3 -0.04 0.00 0.11 -0.04 3.93 3.96 1oa3D1 GLY 89 H -0.05 0.27 0.24 -0.55 8.43 8.34 1oa3D1 GLY 89 HA2 -0.14 -0.01 0.21 -0.51 4.01 3.56 1oa3D1 GLY 89 HA3 -0.21 0.35 0.90 -0.51 4.01 4.54 1oa3D1 SER 90 H -0.17 0.42 0.30 -0.55 8.46 8.46 1oa3D1 SER 90 HA -0.04 0.13 0.96 -0.75 4.49 4.79 1oa3D1 SER 90 HB2 -0.06 0.02 -0.02 -0.04 3.95 3.86 1oa3D1 SER 90 HB3 -0.07 0.00 0.12 -0.04 3.93 3.94 1oa3D1 ASP 91 H -0.01 0.17 0.16 -0.55 8.40 8.18 1oa3D1 ASP 91 HA 0.03 0.04 0.30 -0.75 4.63 4.25 1oa3D1 ASP 91 HB2 0.03 0.07 0.10 -0.04 2.71 2.87 1oa3D1 ASP 91 HB3 0.04 0.02 0.13 -0.04 2.70 2.85 1oa3D1 ILE 92 H -0.00 0.01 -0.34 -0.55 8.25 7.37 1oa3D1 ILE 92 HA 0.14 0.12 0.22 -0.75 4.18 3.91 1oa3D1 ILE 92 HB -0.06 -0.06 -0.06 -0.04 1.89 1.68 1oa3D1 ILE 92 HG12 -0.25 0.19 -0.19 -0.04 1.49 1.19 1oa3D1 ILE 92 HG13 -0.13 -0.13 -0.39 -0.04 1.21 0.52 1oa3D1 ILE 92 HG23 -0.24 -0.00 -0.33 -0.04 0.93 0.31 1oa3D1 ILE 92 HD13 -0.39 -0.01 -0.43 -0.04 0.88 0.01 1oa3D1 ARG 93 H 0.28 0.64 0.28 -0.55 8.46 9.11 1oa3D1 ARG 93 HA 0.09 0.31 0.67 -0.75 4.34 4.65 1oa3D1 ARG 93 HB2 0.14 -0.09 0.32 -0.04 1.90 2.23 1oa3D1 ARG 93 HB3 -0.00 0.00 0.12 -0.04 1.80 1.88 1oa3D1 ARG 93 HG2 0.03 -0.14 0.07 -0.04 1.67 1.60 1oa3D1 ARG 93 HG3 0.08 0.15 -0.28 -0.04 1.67 1.58 1oa3D1 ARG 93 HD2 0.03 -0.05 -0.01 -0.04 3.22 3.14 1oa3D1 ARG 93 HD3 0.06 0.02 -0.00 -0.04 3.22 3.25 1oa3D1 ALA 94 H 0.14 0.59 0.15 -0.55 8.40 8.73 1oa3D1 ALA 94 HA 0.15 0.19 0.67 -0.75 4.34 4.60 1oa3D1 ALA 94 HB3 -0.01 0.00 -0.23 -0.04 1.41 1.13 1oa3D1 ASN 95 H -0.15 0.44 0.20 -0.55 8.53 8.48 1oa3D1 ASN 95 HA -0.01 0.16 0.81 -0.75 4.76 4.97 1oa3D1 ASN 95 HB2 -0.91 0.11 0.14 -0.04 2.88 2.18 1oa3D1 ASN 95 HB3 -0.96 0.00 -0.04 -0.04 2.79 1.75 1oa3D1 ASN 95 HD21 -0.72 -0.00 -0.11 -0.04 7.03 6.15 1oa3D1 ASN 95 HD22 -2.29 0.03 -0.13 -0.04 7.74 5.32 1oa3D1 VAL 96 H -0.15 0.56 0.22 -0.55 8.24 8.32 1oa3D1 VAL 96 HA -0.45 0.32 0.75 -0.75 4.13 4.00 1oa3D1 VAL 96 HB -0.51 -0.17 0.11 -0.04 2.12 1.51 1oa3D1 VAL 96 HG13 -1.41 0.02 -0.14 -0.04 0.97 -0.60 1oa3D1 VAL 96 HG23 -0.52 0.00 -0.26 -0.04 0.95 0.13 1oa3D1 ALA 97 H -0.52 0.83 0.28 -0.55 8.40 8.44 1oa3D1 ALA 97 HA -0.04 0.16 1.13 -0.75 4.34 4.83 1oa3D1 ALA 97 HB3 -0.36 0.01 -0.23 -0.04 1.41 0.78 1oa3D1 TYR 98 H 0.33 0.50 0.38 -0.55 8.29 8.94 1oa3D1 TYR 98 HA 0.30 0.29 0.99 -0.75 4.56 5.39 1oa3D1 TYR 98 HB2 0.03 -0.15 0.19 -0.04 3.06 3.09 1oa3D1 TYR 98 HB3 0.16 0.05 0.01 -0.04 2.98 3.15 1oa3D1 TYR 98 HD2 0.42 0.10 0.03 -0.04 7.15 7.66 1oa3D1 TYR 98 HE2 0.45 0.02 -0.11 -0.04 6.85 7.17 1oa3D1 ASP 99 H 0.27 0.61 0.22 -0.55 8.40 8.95 1oa3D1 ASP 99 HA -0.10 0.22 0.81 -0.75 4.63 4.80 1oa3D1 ASP 99 HB2 -0.27 0.01 -0.32 -0.04 2.71 2.08 1oa3D1 ASP 99 HB3 -0.07 -0.04 -0.08 -0.04 2.70 2.46 1oa3D1 LEU 100 H -0.19 0.57 0.23 -0.55 8.37 8.43 1oa3D1 LEU 100 HA -0.03 0.16 0.71 -0.75 4.35 4.44 1oa3D1 LEU 100 HB2 -0.03 -0.11 0.08 -0.04 1.64 1.54 1oa3D1 LEU 100 HB3 0.10 0.11 0.07 -0.04 1.64 1.88 1oa3D1 LEU 100 HG 0.11 0.02 -0.02 -0.04 1.64 1.71 1oa3D1 LEU 100 HD13 -0.12 -0.03 -0.23 -0.04 0.93 0.51 1oa3D1 LEU 100 HD23 -0.37 0.02 0.02 -0.04 0.89 0.52 1oa3D1 PHE 101 H 0.09 0.16 0.13 -0.55 8.34 8.15 1oa3D1 PHE 101 HA 0.10 0.27 0.93 -0.75 4.62 5.17 1oa3D1 PHE 101 HB2 0.05 -0.00 -0.04 -0.04 3.15 3.12 1oa3D1 PHE 101 HB3 0.01 0.10 -0.29 -0.04 3.06 2.83 1oa3D1 PHE 101 HD2 0.05 0.15 -0.18 -0.04 7.28 7.26 1oa3D1 PHE 101 HE2 0.01 0.01 -0.19 -0.04 7.38 7.17 1oa3D1 PHE 101 HZ -0.09 0.02 -0.20 -0.04 7.32 7.01 1oa3D1 THR 102 H 0.30 0.51 0.28 -0.55 8.28 8.82 1oa3D1 THR 102 HA 0.16 0.39 0.83 -0.75 4.39 5.01 1oa3D1 THR 102 HB 0.14 0.05 -0.06 -0.04 4.32 4.41 1oa3D1 THR 102 HG23 0.26 0.00 -0.30 -0.04 1.22 1.15 1oa3D1 ALA 103 H 0.12 0.54 0.32 -0.55 8.40 8.83 1oa3D1 ALA 103 HA 0.06 -0.00 0.65 -0.75 4.34 4.29 1oa3D1 ALA 103 HB3 -0.22 0.04 0.08 -0.04 1.41 1.27 1oa3D1 ALA 104 H 0.09 0.12 0.20 -0.55 8.40 8.26 1oa3D1 ALA 104 HA 0.16 0.43 0.65 -0.75 4.34 4.83 1oa3D1 ALA 104 HB3 0.08 -0.01 0.11 -0.04 1.41 1.55 1oa3D1 ASN 105 H 0.09 -0.04 -0.11 -0.55 8.53 7.93 1oa3D1 ASN 105 HA -0.01 0.26 0.84 -0.75 4.76 5.09 1oa3D1 ASN 105 HB2 0.05 0.02 0.07 -0.04 2.88 2.98 1oa3D1 ASN 105 HB3 0.11 -0.05 0.13 -0.04 2.79 2.94 1oa3D1 ASN 105 HD21 -0.03 0.05 -0.06 -0.04 7.03 6.94 1oa3D1 ASN 105 HD22 0.00 0.00 -0.03 -0.04 7.74 7.67 1oa3D1 PRO 106 HA -0.34 0.09 0.26 -0.51 4.44 3.95 1oa3D1 PRO 106 HB2 -0.42 0.05 -0.03 -0.04 2.28 1.85 1oa3D1 PRO 106 HB3 -1.67 0.05 -0.00 -0.04 2.02 0.36 1oa3D1 PRO 106 HG2 -0.26 -0.01 0.01 -0.04 2.03 1.72 1oa3D1 PRO 106 HG3 -0.47 0.06 0.04 -0.04 2.03 1.62 1oa3D1 PRO 106 HD2 -0.17 0.04 0.26 -0.04 3.68 3.77 1oa3D1 PRO 106 HD3 -0.53 0.30 0.12 -0.04 3.65 3.50 1oa3D1 ASN 107 H -0.10 -0.01 -0.51 -0.55 8.53 7.36 1oa3D1 ASN 107 HA -0.06 0.25 0.75 -0.75 4.76 4.94 1oa3D1 ASN 107 HB2 -0.06 -0.05 -0.03 -0.04 2.88 2.70 1oa3D1 ASN 107 HB3 -0.06 0.01 0.10 -0.04 2.79 2.80 1oa3D1 ASN 107 HD21 -0.08 0.03 -0.05 -0.04 7.03 6.89 1oa3D1 ASN 107 HD22 -0.08 -0.04 -0.03 -0.04 7.74 7.54 1oa3D1 HIS 108 H 0.05 0.46 -0.32 -0.55 8.41 8.06 1oa3D1 HIS 108 HA -0.09 -0.07 0.38 -0.75 4.63 4.09 1oa3D1 HIS 108 HB2 -0.04 -0.02 0.13 -0.04 3.26 3.29 1oa3D1 HIS 108 HB3 -0.04 0.07 -0.05 -0.04 3.20 3.14 1oa3D1 HIS 108 HD2 -0.02 -0.11 0.02 -0.04 6.97 6.81 1oa3D1 HIS 108 HE1 -0.18 -0.10 -0.33 -0.04 7.75 7.09 1oa3D1 VAL 109 H -0.51 0.01 0.12 -0.55 8.24 7.32 1oa3D1 VAL 109 HA -0.26 0.11 0.43 -0.75 4.13 3.65 1oa3D1 VAL 109 HB -1.26 -0.05 0.03 -0.04 2.12 0.81 1oa3D1 VAL 109 HG13 -0.26 0.02 0.05 -0.04 0.97 0.74 1oa3D1 VAL 109 HG23 -0.58 -0.02 -0.07 -0.04 0.95 0.24 1oa3D1 THR 110 H -0.25 0.12 0.12 -0.55 8.28 7.72 1oa3D1 THR 110 HA 0.01 0.21 0.36 -0.75 4.39 4.22 1oa3D1 THR 110 HB 0.11 0.09 0.11 -0.04 4.32 4.58 1oa3D1 THR 110 HG23 0.02 0.01 0.05 -0.04 1.22 1.26 1oa3D1 TYR 111 H -0.75 0.03 -0.47 -0.55 8.29 6.55 1oa3D1 TYR 111 HA -0.06 0.23 0.81 -0.75 4.56 4.78 1oa3D1 TYR 111 HB2 -0.14 0.01 0.09 -0.04 3.06 2.98 1oa3D1 TYR 111 HB3 -0.03 0.02 -0.07 -0.04 2.98 2.86 1oa3D1 TYR 111 HD2 -0.13 0.03 -0.22 -0.04 7.15 6.80 1oa3D1 TYR 111 HE2 -0.10 0.01 -0.07 -0.04 6.85 6.65 1oa3D1 SER 112 H -0.45 0.46 -0.15 -0.55 8.46 7.77 1oa3D1 SER 112 HA -1.19 0.10 0.28 -0.75 4.49 2.92 1oa3D1 SER 112 HB2 -0.16 -0.02 0.10 -0.04 3.95 3.84 1oa3D1 SER 112 HB3 -0.16 0.12 -0.07 -0.04 3.93 3.78 1oa3D1 GLY 113 H -0.15 0.29 0.12 -0.55 8.43 8.14 1oa3D1 GLY 113 HA2 -0.72 0.04 0.39 -0.51 4.01 3.20 1oa3D1 GLY 113 HA3 -0.06 0.14 0.41 -0.51 4.01 3.99 1oa3D1 ASP 114 H -0.12 0.22 0.45 -0.55 8.40 8.41 1oa3D1 ASP 114 HA -0.07 0.08 0.68 -0.75 4.63 4.57 1oa3D1 ASP 114 HB2 0.20 0.01 0.13 -0.04 2.71 3.01 1oa3D1 ASP 114 HB3 -0.06 0.04 0.06 -0.04 2.70 2.70 1oa3D1 TYR 115 H 0.26 0.40 0.17 -0.55 8.29 8.57 1oa3D1 TYR 115 HA 0.12 0.38 0.96 -0.75 4.56 5.27 1oa3D1 TYR 115 HB2 0.34 -0.12 -0.04 -0.04 3.06 3.20 1oa3D1 TYR 115 HB3 0.31 0.05 -0.02 -0.04 2.98 3.28 1oa3D1 TYR 115 HD2 0.28 -0.02 -0.13 -0.04 7.15 7.24 1oa3D1 TYR 115 HE2 0.20 0.01 -0.07 -0.04 6.85 6.95 1oa3D1 GLU 116 H 0.25 0.67 0.35 -0.55 8.60 9.33 1oa3D1 GLU 116 HA 0.12 0.25 0.88 -0.75 4.29 4.79 1oa3D1 GLU 116 HB2 0.29 -0.01 -0.20 -0.04 2.09 2.13 1oa3D1 GLU 116 HB3 0.10 -0.04 -0.02 -0.04 1.99 1.98 1oa3D1 GLU 116 HG2 -0.07 0.01 -0.41 -0.04 2.34 1.82 1oa3D1 GLU 116 HG3 -0.42 0.00 -0.18 -0.04 2.34 1.70 1oa3D1 LEU 117 H -0.01 0.72 0.27 -0.55 8.37 8.80 1oa3D1 LEU 117 HA 0.06 0.27 0.97 -0.75 4.35 4.89 1oa3D1 LEU 117 HB2 -0.19 -0.04 -0.01 -0.04 1.64 1.35 1oa3D1 LEU 117 HB3 -0.17 -0.00 0.13 -0.04 1.64 1.55 1oa3D1 LEU 117 HG -0.33 -0.02 -0.39 -0.04 1.64 0.86 1oa3D1 LEU 117 HD13 -0.13 0.03 -0.06 -0.04 0.93 0.73 1oa3D1 LEU 117 HD23 -1.05 -0.02 -0.12 -0.04 0.89 -0.34 1oa3D1 MET 118 H 0.07 0.74 0.40 -0.55 8.47 9.14 1oa3D1 MET 118 HA 0.06 0.40 0.94 -0.75 4.52 5.16 1oa3D1 MET 118 HB2 0.24 -0.09 0.04 -0.04 2.15 2.30 1oa3D1 MET 118 HB3 0.46 0.02 -0.05 -0.04 2.03 2.42 1oa3D1 MET 118 HG2 -0.00 0.04 -0.21 -0.04 2.63 2.42 1oa3D1 MET 118 HG3 0.09 -0.00 -0.28 -0.04 2.56 2.33 1oa3D1 MET 118 HE3 -0.17 0.03 -0.18 -0.04 2.10 1.75 1oa3D1 ILE 119 H 0.17 0.45 0.16 -0.55 8.25 8.47 1oa3D1 ILE 119 HA -0.07 0.23 0.92 -0.75 4.18 4.51 1oa3D1 ILE 119 HB -0.08 -0.09 0.17 -0.04 1.89 1.85 1oa3D1 ILE 119 HG12 -1.65 0.02 -0.07 -0.04 1.49 -0.25 1oa3D1 ILE 119 HG13 -0.53 -0.04 -0.67 -0.04 1.21 -0.07 1oa3D1 ILE 119 HG23 -0.73 0.00 -0.13 -0.04 0.93 0.03 1oa3D1 ILE 119 HD13 -1.08 -0.01 -0.12 -0.04 0.88 -0.37 1oa3D1 TRP 120 H 0.46 0.76 0.23 -0.55 7.97 8.88 1oa3D1 TRP 120 HA 0.10 0.17 0.94 -0.75 4.62 5.07 1oa3D1 TRP 120 HB2 0.17 -0.05 0.23 -0.04 3.23 3.54 1oa3D1 TRP 120 HB3 0.11 0.11 0.05 -0.04 3.23 3.46 1oa3D1 TRP 120 HD1 0.02 -0.15 -0.39 -0.04 7.22 6.65 1oa3D1 TRP 120 HE1 -0.04 -0.01 -0.16 -0.04 10.20 9.95 1oa3D1 TRP 120 HE3 0.03 0.04 -0.09 -0.04 7.59 7.53 1oa3D1 TRP 120 HZ2 -0.02 -0.03 -0.16 -0.04 7.44 7.19 1oa3D1 TRP 120 HZ3 -0.04 0.05 -0.28 -0.04 7.13 6.81 1oa3D1 TRP 120 HH2 -0.01 0.09 -0.55 -0.04 7.19 6.68 1oa3D1 LEU 121 H 0.26 0.38 0.36 -0.55 8.37 8.82 1oa3D1 LEU 121 HA 0.47 0.08 0.72 -0.75 4.35 4.87 1oa3D1 LEU 121 HB2 0.33 -0.01 0.02 -0.04 1.64 1.94 1oa3D1 LEU 121 HB3 0.74 0.11 0.09 -0.04 1.64 2.54 1oa3D1 LEU 121 HG 0.44 0.00 -0.01 -0.04 1.64 2.03 1oa3D1 LEU 121 HD13 0.68 0.02 -0.08 -0.04 0.93 1.51 1oa3D1 LEU 121 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 1oa3D1 GLY 122 H 0.20 0.43 0.15 -0.55 8.43 8.66 1oa3D1 GLY 122 HA2 0.34 0.12 0.76 -0.51 4.01 4.72 1oa3D1 GLY 122 HA3 0.40 0.01 0.17 -0.51 4.01 4.07 1oa3D1 LYS 123 H -0.11 0.22 -0.00 -0.55 8.42 7.97 1oa3D1 LYS 123 HA 0.16 0.12 0.75 -0.75 4.32 4.59 1oa3D1 LYS 123 HB2 0.34 -0.00 -0.23 -0.04 1.87 1.94 1oa3D1 LYS 123 HB3 0.10 0.01 0.01 -0.04 1.79 1.87 1oa3D1 LYS 123 HG2 0.13 0.09 -0.31 -0.04 1.46 1.33 1oa3D1 LYS 123 HG3 0.40 -0.04 -0.14 -0.04 1.46 1.64 1oa3D1 LYS 123 HD2 0.17 0.10 -0.16 -0.04 1.69 1.75 1oa3D1 LYS 123 HD3 0.20 -0.06 -0.12 -0.04 1.68 1.66 1oa3D1 LYS 123 HE2 0.05 0.00 -0.06 -0.04 2.99 2.94 1oa3D1 LYS 123 HE3 0.08 -0.02 -0.08 -0.04 2.99 2.93 1oa3D1 TYR 124 H 0.22 0.75 0.22 -0.55 8.29 8.93 1oa3D1 TYR 124 HA 0.04 0.11 0.97 -0.75 4.56 4.93 1oa3D1 TYR 124 HB2 -0.08 -0.03 -0.01 -0.04 3.06 2.90 1oa3D1 TYR 124 HB3 -0.04 0.07 -0.07 -0.04 2.98 2.90 1oa3D1 TYR 124 HD2 0.00 0.08 -0.18 -0.04 7.15 7.02 1oa3D1 TYR 124 HE2 0.24 -0.02 -0.14 -0.04 6.85 6.89 1oa3D1 GLY 125 H 0.06 0.07 0.17 -0.55 8.43 8.19 1oa3D1 GLY 125 HA2 0.04 -0.00 0.38 -0.51 4.01 3.92 1oa3D1 GLY 125 HA3 0.05 0.14 0.65 -0.51 4.01 4.34 1oa3D1 ASP 126 H -0.01 0.12 0.12 -0.55 8.40 8.09 1oa3D1 ASP 126 HA -0.01 0.16 0.33 -0.75 4.63 4.37 1oa3D1 ASP 126 HB2 -0.01 0.03 0.15 -0.04 2.71 2.84 1oa3D1 ASP 126 HB3 -0.00 -0.06 0.10 -0.04 2.70 2.70 1oa3D1 ILE 127 H -0.05 0.24 -0.67 -0.55 8.25 7.22 1oa3D1 ILE 127 HA -0.25 0.10 0.31 -0.75 4.18 3.59 1oa3D1 ILE 127 HB -0.47 -0.02 -0.05 -0.04 1.89 1.31 1oa3D1 ILE 127 HG12 0.03 0.13 -0.29 -0.04 1.49 1.32 1oa3D1 ILE 127 HG13 0.18 0.02 -0.54 -0.04 1.21 0.82 1oa3D1 ILE 127 HG23 -0.44 -0.02 -0.17 -0.04 0.93 0.27 1oa3D1 ILE 127 HD13 0.09 -0.04 -0.32 -0.04 0.88 0.56 1oa3D1 GLY 128 H -0.08 0.25 0.11 -0.55 8.43 8.16 1oa3D1 GLY 128 HA2 -0.10 0.09 0.50 -0.51 4.01 4.00 1oa3D1 GLY 128 HA3 -0.10 0.07 0.21 -0.51 4.01 3.69 1oa3D1 PRO 129 HA 0.09 0.03 0.38 -0.51 4.44 4.43 1oa3D1 PRO 129 HB2 -0.63 0.18 -0.19 -0.04 2.28 1.60 1oa3D1 PRO 129 HB3 -0.79 -0.06 -0.03 -0.04 2.02 1.11 1oa3D1 PRO 129 HG2 -2.11 0.06 -0.09 -0.04 2.03 -0.16 1oa3D1 PRO 129 HG3 -2.16 -0.00 -0.09 -0.04 2.03 -0.26 1oa3D1 PRO 129 HD2 -1.09 0.14 0.03 -0.04 3.68 2.71 1oa3D1 PRO 129 HD3 -0.76 0.14 0.11 -0.04 3.65 3.10 1oa3D1 ILE 130 H 0.02 0.04 -0.01 -0.55 8.25 7.75 1oa3D1 ILE 130 HA 0.02 0.06 0.46 -0.75 4.18 3.97 1oa3D1 ILE 130 HB -0.02 -0.04 -0.07 -0.04 1.89 1.72 1oa3D1 ILE 130 HG12 0.04 0.05 -0.04 -0.04 1.49 1.49 1oa3D1 ILE 130 HG13 0.09 -0.02 -0.03 -0.04 1.21 1.21 1oa3D1 ILE 130 HG23 -0.06 -0.00 -0.41 -0.04 0.93 0.41 1oa3D1 ILE 130 HD13 0.03 -0.01 -0.13 -0.04 0.88 0.74 1oa3D1 GLY 131 H 0.00 0.10 0.12 -0.55 8.43 8.11 1oa3D1 GLY 131 HA2 -0.01 -0.05 0.32 -0.51 4.01 3.76 1oa3D1 GLY 131 HA3 -0.03 0.18 0.07 -0.51 4.01 3.71 1oa3D1 SER 132 H 0.04 0.53 0.34 -0.55 8.46 8.83 1oa3D1 SER 132 HA 0.09 0.17 0.90 -0.75 4.49 4.90 1oa3D1 SER 132 HB2 -0.01 0.02 0.10 -0.04 3.95 4.02 1oa3D1 SER 132 HB3 0.03 -0.02 -0.03 -0.04 3.93 3.87 1oa3D1 SER 133 H -0.20 0.11 0.16 -0.55 8.46 7.98 1oa3D1 SER 133 HA -0.81 0.17 0.57 -0.75 4.49 3.67 1oa3D1 SER 133 HB2 -0.71 0.03 0.08 -0.04 3.95 3.31 1oa3D1 SER 133 HB3 -0.24 -0.02 0.13 -0.04 3.93 3.76 1oa3D1 GLN 134 H -0.22 0.86 0.48 -0.55 8.47 9.04 1oa3D1 GLN 134 HA -0.04 0.16 0.85 -0.75 4.36 4.57 1oa3D1 GLN 134 HB2 -0.02 -0.01 -0.05 -0.04 2.15 2.03 1oa3D1 GLN 134 HB3 0.01 -0.03 0.10 -0.04 2.02 2.05 1oa3D1 GLN 134 HG2 -0.02 0.09 -0.02 -0.04 2.40 2.40 1oa3D1 GLN 134 HG3 0.08 -0.05 -0.21 -0.04 2.39 2.16 1oa3D1 GLN 134 HE21 0.14 -0.07 -0.04 -0.04 6.97 6.95 1oa3D1 GLN 134 HE22 0.05 0.24 -0.17 -0.04 7.69 7.77 1oa3D1 GLY 135 H -0.13 0.09 0.15 -0.55 8.43 7.98 1oa3D1 GLY 135 HA2 -0.04 -0.00 0.30 -0.51 4.01 3.76 1oa3D1 GLY 135 HA3 -0.01 0.27 0.90 -0.51 4.01 4.66 1oa3D1 THR 136 H 0.00 0.17 0.22 -0.55 8.28 8.13 1oa3D1 THR 136 HA 0.03 0.29 0.98 -0.75 4.39 4.94 1oa3D1 THR 136 HB 0.01 -0.03 0.17 -0.04 4.32 4.44 1oa3D1 THR 136 HG23 0.02 0.00 -0.09 -0.04 1.22 1.11 1oa3D1 VAL 137 H 0.10 0.72 0.41 -0.55 8.24 8.92 1oa3D1 VAL 137 HA 0.05 0.17 0.88 -0.75 4.13 4.48 1oa3D1 VAL 137 HB -0.37 0.02 -0.03 -0.04 2.12 1.69 1oa3D1 VAL 137 HG13 -0.02 0.02 -0.40 -0.04 0.97 0.52 1oa3D1 VAL 137 HG23 0.07 0.01 -0.21 -0.04 0.95 0.77 1oa3D1 ASN 138 H 0.05 0.21 0.14 -0.55 8.53 8.39 1oa3D1 ASN 138 HA 0.14 0.35 1.00 -0.75 4.76 5.50 1oa3D1 ASN 138 HB2 0.05 0.01 -0.08 -0.04 2.88 2.82 1oa3D1 ASN 138 HB3 0.05 -0.01 0.08 -0.04 2.79 2.87 1oa3D1 ASN 138 HD21 0.02 0.15 -0.37 -0.04 7.03 6.79 1oa3D1 ASN 138 HD22 0.01 -0.00 -0.23 -0.04 7.74 7.48 1oa3D1 VAL 139 H 0.37 0.74 0.20 -0.55 8.24 9.00 1oa3D1 VAL 139 HA -0.13 0.16 0.83 -0.75 4.13 4.23 1oa3D1 VAL 139 HB -0.73 0.02 0.01 -0.04 2.12 1.38 1oa3D1 VAL 139 HG13 -1.38 0.00 -0.25 -0.04 0.97 -0.70 1oa3D1 VAL 139 HG23 -0.52 0.02 -0.27 -0.04 0.95 0.14 1oa3D1 GLY 140 H -0.07 0.21 0.08 -0.55 8.43 8.11 1oa3D1 GLY 140 HA2 -0.00 0.05 0.36 -0.51 4.01 3.90 1oa3D1 GLY 140 HA3 0.05 0.08 0.43 -0.51 4.01 4.06 1oa3D1 GLY 141 H 0.06 0.04 -0.44 -0.55 8.43 7.54 1oa3D1 GLY 141 HA2 0.03 -0.01 0.24 -0.51 4.01 3.77 1oa3D1 GLY 141 HA3 0.04 0.20 0.73 -0.51 4.01 4.47 1oa3D1 GLN 142 H 0.17 0.36 -0.30 -0.55 8.47 8.16 1oa3D1 GLN 142 HA -0.10 0.15 0.83 -0.75 4.36 4.49 1oa3D1 GLN 142 HB2 0.07 0.02 0.01 -0.04 2.15 2.21 1oa3D1 GLN 142 HB3 0.24 0.07 0.06 -0.04 2.02 2.35 1oa3D1 GLN 142 HG2 -1.68 0.05 -0.24 -0.04 2.40 0.49 1oa3D1 GLN 142 HG3 -0.46 -0.08 0.12 -0.04 2.39 1.93 1oa3D1 GLN 142 HE21 -0.15 0.03 0.07 -0.04 6.97 6.88 1oa3D1 GLN 142 HE22 -0.58 -0.05 0.10 -0.04 7.69 7.11 1oa3D1 THR 143 H -0.27 0.14 0.18 -0.55 8.28 7.78 1oa3D1 THR 143 HA -0.06 0.22 0.78 -0.75 4.39 4.57 1oa3D1 THR 143 HB -0.14 -0.05 0.15 -0.04 4.32 4.24 1oa3D1 THR 143 HG23 -0.02 0.01 -0.13 -0.04 1.22 1.04 1oa3D1 TRP 144 H 0.20 0.76 0.43 -0.55 7.97 8.81 1oa3D1 TRP 144 HA 0.12 0.29 0.85 -0.75 4.62 5.12 1oa3D1 TRP 144 HB2 0.27 -0.04 -0.12 -0.04 3.23 3.30 1oa3D1 TRP 144 HB3 0.27 -0.06 -0.17 -0.04 3.23 3.23 1oa3D1 TRP 144 HD1 0.02 0.01 -0.06 -0.04 7.22 7.16 1oa3D1 TRP 144 HE1 0.03 0.25 0.06 -0.04 10.20 10.49 1oa3D1 TRP 144 HE3 0.22 -0.04 -0.66 -0.04 7.59 7.06 1oa3D1 TRP 144 HZ2 0.42 0.01 -0.08 -0.04 7.44 7.75 1oa3D1 TRP 144 HZ3 0.15 0.12 -0.20 -0.04 7.13 7.16 1oa3D1 TRP 144 HH2 -0.12 -0.01 -0.11 -0.04 7.19 6.91 1oa3D1 THR 145 H 0.25 0.69 0.30 -0.55 8.28 8.97 1oa3D1 THR 145 HA 0.04 0.18 1.00 -0.75 4.39 4.85 1oa3D1 THR 145 HB 0.20 0.01 0.19 -0.04 4.32 4.68 1oa3D1 THR 145 HG23 -0.17 -0.00 -0.08 -0.04 1.22 0.93 1oa3D1 LEU 146 H -0.07 0.66 0.29 -0.55 8.37 8.70 1oa3D1 LEU 146 HA -0.24 0.21 0.90 -0.75 4.35 4.47 1oa3D1 LEU 146 HB2 -0.35 -0.06 -0.07 -0.04 1.64 1.12 1oa3D1 LEU 146 HB3 -0.14 0.01 0.04 -0.04 1.64 1.52 1oa3D1 LEU 146 HG -0.09 0.03 -0.35 -0.04 1.64 1.19 1oa3D1 LEU 146 HD13 -0.97 -0.00 -0.13 -0.04 0.93 -0.21 1oa3D1 LEU 146 HD23 -0.06 -0.01 -0.16 -0.04 0.89 0.63 1oa3D1 TYR 147 H 0.02 0.70 0.39 -0.55 8.29 8.85 1oa3D1 TYR 147 HA -0.06 0.22 0.91 -0.75 4.56 4.88 1oa3D1 TYR 147 HB2 -0.22 -0.08 0.04 -0.04 3.06 2.76 1oa3D1 TYR 147 HB3 -0.13 0.21 -0.19 -0.04 2.98 2.83 1oa3D1 TYR 147 HD2 -0.16 0.14 -0.38 -0.04 7.15 6.70 1oa3D1 TYR 147 HE2 -0.11 0.01 -0.10 -0.04 6.85 6.60 1oa3D1 TYR 148 H 0.10 0.57 0.32 -0.55 8.29 8.73 1oa3D1 TYR 148 HA -0.22 0.37 0.94 -0.75 4.56 4.89 1oa3D1 TYR 148 HB2 -0.10 -0.00 -0.09 -0.04 3.06 2.83 1oa3D1 TYR 148 HB3 -0.06 -0.00 0.05 -0.04 2.98 2.93 1oa3D1 TYR 148 HD2 -0.78 0.01 -0.11 -0.04 7.15 6.23 1oa3D1 TYR 148 HE2 -0.21 -0.04 -0.09 -0.04 6.85 6.48 1oa3D1 GLY 149 H -0.74 0.55 0.29 -0.55 8.43 7.98 1oa3D1 GLY 149 HA2 -0.50 0.05 0.34 -0.51 4.01 3.39 1oa3D1 GLY 149 HA3 -0.22 -0.00 0.36 -0.51 4.01 3.63 1oa3D1 TYR 150 H 0.02 0.14 0.16 -0.55 8.29 8.06 1oa3D1 TYR 150 HA -0.19 0.32 0.94 -0.75 4.56 4.88 1oa3D1 TYR 150 HB2 -0.11 -0.09 0.11 -0.04 3.06 2.92 1oa3D1 TYR 150 HB3 -0.09 0.24 -0.10 -0.04 2.98 2.98 1oa3D1 TYR 150 HD2 -0.14 0.02 -0.17 -0.04 7.15 6.82 1oa3D1 TYR 150 HE2 -0.01 0.02 -0.06 -0.04 6.85 6.76 1oa3D1 ASN 151 H -0.03 0.79 0.03 -0.55 8.53 8.77 1oa3D1 ASN 151 HA 0.02 0.11 0.73 -0.75 4.76 4.87 1oa3D1 ASN 151 HB2 -0.01 -0.00 -0.06 -0.04 2.88 2.77 1oa3D1 ASN 151 HB3 -0.01 -0.01 0.13 -0.04 2.79 2.85 1oa3D1 ASN 151 HD21 -0.06 0.01 -0.06 -0.04 7.03 6.88 1oa3D1 ASN 151 HD22 -0.02 -0.01 -0.06 -0.04 7.74 7.61 1oa3D1 GLY 152 H 0.03 0.17 -0.07 -0.55 8.43 8.02 1oa3D1 GLY 152 HA2 0.01 0.05 0.31 -0.51 4.01 3.87 1oa3D1 GLY 152 HA3 0.01 0.03 0.54 -0.51 4.01 4.08 1oa3D1 ALA 153 H 0.02 0.12 0.22 -0.55 8.40 8.21 1oa3D1 ALA 153 HA 0.11 0.13 0.52 -0.75 4.34 4.34 1oa3D1 ALA 153 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 1oa3D1 MET 154 H 0.02 0.25 -0.09 -0.55 8.47 8.10 1oa3D1 MET 154 HA -0.08 0.22 0.52 -0.75 4.52 4.42 1oa3D1 MET 154 HB2 -0.02 -0.07 0.12 -0.04 2.15 2.14 1oa3D1 MET 154 HB3 -0.02 -0.00 0.08 -0.04 2.03 2.05 1oa3D1 MET 154 HG2 0.03 -0.01 -0.47 -0.04 2.63 2.15 1oa3D1 MET 154 HG3 0.02 0.20 -0.34 -0.04 2.56 2.40 1oa3D1 MET 154 HE3 -0.12 0.03 0.08 -0.04 2.10 2.06 1oa3D1 GLN 155 H -0.29 0.60 0.36 -0.55 8.47 8.59 1oa3D1 GLN 155 HA -0.68 0.16 0.79 -0.75 4.36 3.88 1oa3D1 GLN 155 HB2 -0.56 0.00 0.26 -0.04 2.15 1.81 1oa3D1 GLN 155 HB3 -0.10 -0.02 0.01 -0.04 2.02 1.87 1oa3D1 GLN 155 HG2 -1.12 -0.01 -0.05 -0.04 2.40 1.18 1oa3D1 GLN 155 HG3 -0.50 0.11 -0.00 -0.04 2.39 1.95 1oa3D1 GLN 155 HE21 0.01 -0.05 0.01 -0.04 6.97 6.90 1oa3D1 GLN 155 HE22 -0.27 0.08 0.06 -0.04 7.69 7.52 1oa3D1 VAL 156 H -0.41 0.78 0.35 -0.55 8.24 8.41 1oa3D1 VAL 156 HA 0.03 0.21 1.03 -0.75 4.13 4.64 1oa3D1 VAL 156 HB -0.12 -0.02 -0.03 -0.04 2.12 1.92 1oa3D1 VAL 156 HG13 0.02 -0.02 -0.27 -0.04 0.97 0.66 1oa3D1 VAL 156 HG23 -0.03 0.01 -0.25 -0.04 0.95 0.64 1oa3D1 TYR 157 H 0.20 0.66 0.39 -0.55 8.29 8.99 1oa3D1 TYR 157 HA 0.06 0.38 1.11 -0.75 4.56 5.36 1oa3D1 TYR 157 HB2 0.05 -0.05 0.20 -0.04 3.06 3.23 1oa3D1 TYR 157 HB3 -0.06 -0.02 -0.01 -0.04 2.98 2.85 1oa3D1 TYR 157 HD2 0.09 0.04 -0.05 -0.04 7.15 7.19 1oa3D1 TYR 157 HE2 0.06 0.00 -0.08 -0.04 6.85 6.78 1oa3D1 SER 158 H -0.01 0.62 0.24 -0.55 8.46 8.77 1oa3D1 SER 158 HA 0.03 0.23 1.10 -0.75 4.49 5.09 1oa3D1 SER 158 HB2 -0.35 0.00 0.02 -0.04 3.95 3.58 1oa3D1 SER 158 HB3 -0.53 -0.00 -0.13 -0.04 3.93 3.22 1oa3D1 PHE 159 H 0.18 0.66 0.33 -0.55 8.34 8.96 1oa3D1 PHE 159 HA 0.07 0.17 0.72 -0.75 4.62 4.84 1oa3D1 PHE 159 HB2 -0.48 -0.03 0.22 -0.04 3.15 2.82 1oa3D1 PHE 159 HB3 -0.30 -0.00 -0.09 -0.04 3.06 2.63 1oa3D1 PHE 159 HD2 -0.16 0.08 -0.09 -0.04 7.28 7.07 1oa3D1 PHE 159 HE2 -0.32 0.00 -0.13 -0.04 7.38 6.89 1oa3D1 PHE 159 HZ -0.07 0.02 -0.09 -0.04 7.32 7.14 1oa3D1 VAL 160 H 0.30 0.66 0.30 -0.55 8.24 8.95 1oa3D1 VAL 160 HA 0.36 0.10 0.98 -0.75 4.13 4.81 1oa3D1 VAL 160 HB 0.13 -0.02 0.15 -0.04 2.12 2.34 1oa3D1 VAL 160 HG13 0.13 0.06 -0.13 -0.04 0.97 1.00 1oa3D1 VAL 160 HG23 -0.72 0.01 -0.21 -0.04 0.95 -0.01 1oa3D1 ALA 161 H 0.50 0.56 0.26 -0.55 8.40 9.17 1oa3D1 ALA 161 HA -0.21 0.08 0.51 -0.75 4.34 3.97 1oa3D1 ALA 161 HB3 0.11 -0.01 0.17 -0.04 1.41 1.65 1oa3D1 GLN 162 H -0.15 0.17 0.26 -0.55 8.47 8.21 1oa3D1 GLN 162 HA 0.02 0.15 0.60 -0.75 4.36 4.37 1oa3D1 GLN 162 HB2 -0.07 -0.02 0.13 -0.04 2.15 2.14 1oa3D1 GLN 162 HB3 -0.02 -0.02 0.12 -0.04 2.02 2.06 1oa3D1 GLN 162 HG2 0.00 0.03 -0.05 -0.04 2.40 2.34 1oa3D1 GLN 162 HG3 -0.07 0.14 -0.04 -0.04 2.39 2.38 1oa3D1 GLN 162 HE21 -0.04 -0.02 -0.01 -0.04 6.97 6.86 1oa3D1 GLN 162 HE22 -0.08 0.01 0.04 -0.04 7.69 7.62 1oa3D1 SER 163 H -0.01 0.19 -0.04 -0.55 8.46 8.06 1oa3D1 SER 163 HA 0.02 0.15 0.61 -0.75 4.49 4.50 1oa3D1 SER 163 HB2 0.01 0.00 0.10 -0.04 3.95 4.02 1oa3D1 SER 163 HB3 -0.01 0.08 -0.07 -0.04 3.93 3.89 1oa3D1 ASN 164 H 0.04 0.12 0.13 -0.55 8.53 8.27 1oa3D1 ASN 164 HA 0.26 0.25 0.71 -0.75 4.76 5.22 1oa3D1 ASN 164 HB2 0.09 -0.02 0.18 -0.04 2.88 3.08 1oa3D1 ASN 164 HB3 0.36 -0.00 0.01 -0.04 2.79 3.12 1oa3D1 ASN 164 HD21 -0.25 0.08 0.05 -0.04 7.03 6.87 1oa3D1 ASN 164 HD22 0.00 -0.01 0.09 -0.04 7.74 7.78 1oa3D1 THR 165 H 0.45 0.81 0.29 -0.55 8.28 9.28 1oa3D1 THR 165 HA 0.09 0.07 0.64 -0.75 4.39 4.44 1oa3D1 THR 165 HB 0.40 -0.04 0.28 -0.04 4.32 4.92 1oa3D1 THR 165 HG23 0.31 -0.01 -0.03 -0.04 1.22 1.45 1oa3D1 THR 166 H -0.23 0.27 0.09 -0.55 8.28 7.87 1oa3D1 THR 166 HA -2.00 0.05 0.35 -0.75 4.39 2.03 1oa3D1 THR 166 HB -0.73 0.26 0.26 -0.04 4.32 4.07 1oa3D1 THR 166 HG23 -1.00 -0.02 -0.05 -0.04 1.22 0.11 1oa3D1 SER 167 H -0.03 0.13 -0.23 -0.55 8.46 7.79 1oa3D1 SER 167 HA 0.06 0.30 1.04 -0.75 4.49 5.13 1oa3D1 SER 167 HB2 -0.02 -0.00 0.05 -0.04 3.95 3.93 1oa3D1 SER 167 HB3 0.01 -0.05 0.16 -0.04 3.93 4.01 1oa3D1 TYR 168 H 0.30 0.72 0.30 -0.55 8.29 9.05 1oa3D1 TYR 168 HA 0.19 0.17 1.00 -0.75 4.56 5.16 1oa3D1 TYR 168 HB2 0.41 0.11 -0.12 -0.04 3.06 3.41 1oa3D1 TYR 168 HB3 0.40 -0.04 0.03 -0.04 2.98 3.33 1oa3D1 TYR 168 HD2 0.37 0.00 -0.13 -0.04 7.15 7.35 1oa3D1 TYR 168 HE2 0.32 -0.02 -0.14 -0.04 6.85 6.96 1oa3D1 SER 169 H -0.52 0.33 0.22 -0.55 8.46 7.94 1oa3D1 SER 169 HA -0.20 0.27 0.88 -0.75 4.49 4.68 1oa3D1 SER 169 HB2 -0.08 -0.01 -0.00 -0.04 3.95 3.82 1oa3D1 SER 169 HB3 -0.13 -0.02 0.09 -0.04 3.93 3.83 1oa3D1 GLY 170 H -0.15 0.65 0.38 -0.55 8.43 8.76 1oa3D1 GLY 170 HA2 -0.08 0.12 0.61 -0.51 4.01 4.16 1oa3D1 GLY 170 HA3 -0.01 0.03 0.25 -0.51 4.01 3.76 1oa3D1 ASP 171 H 0.10 0.25 0.10 -0.55 8.40 8.30 1oa3D1 ASP 171 HA 0.06 0.26 0.75 -0.75 4.63 4.95 1oa3D1 ASP 171 HB2 0.02 0.12 -0.09 -0.04 2.71 2.71 1oa3D1 ASP 171 HB3 0.02 -0.00 0.16 -0.04 2.70 2.83 1oa3D1 VAL 172 H 0.08 0.77 0.20 -0.55 8.24 8.74 1oa3D1 VAL 172 HA 0.11 0.05 0.32 -0.75 4.13 3.85 1oa3D1 VAL 172 HB -0.14 0.11 0.14 -0.04 2.12 2.19 1oa3D1 VAL 172 HG13 -0.32 0.00 -0.06 -0.04 0.97 0.54 1oa3D1 VAL 172 HG23 -0.25 0.03 -0.04 -0.04 0.95 0.64 1oa3D1 LYS 173 H 0.07 0.01 -0.29 -0.55 8.42 7.66 1oa3D1 LYS 173 HA 0.21 0.09 0.39 -0.75 4.32 4.25 1oa3D1 LYS 173 HB2 0.06 -0.05 -0.06 -0.04 1.87 1.78 1oa3D1 LYS 173 HB3 0.04 -0.03 -0.00 -0.04 1.79 1.76 1oa3D1 LYS 173 HG2 0.02 0.25 -0.11 -0.04 1.46 1.58 1oa3D1 LYS 173 HG3 0.03 -0.09 -0.11 -0.04 1.46 1.26 1oa3D1 LYS 173 HD2 0.07 -0.21 0.01 -0.04 1.69 1.52 1oa3D1 LYS 173 HD3 0.02 0.00 -0.11 -0.04 1.68 1.55 1oa3D1 LYS 173 HE2 -0.03 0.04 -0.04 -0.04 2.99 2.93 1oa3D1 LYS 173 HE3 -0.01 0.56 0.10 -0.04 2.99 3.60 1oa3D1 ASN 174 H -0.00 0.42 -0.28 -0.55 8.53 8.11 1oa3D1 ASN 174 HA -0.07 0.08 0.36 -0.75 4.76 4.38 1oa3D1 ASN 174 HB2 -0.28 0.11 0.07 -0.04 2.88 2.74 1oa3D1 ASN 174 HB3 -0.25 -0.06 0.05 -0.04 2.79 2.49 1oa3D1 ASN 174 HD21 -0.02 0.03 0.07 -0.04 7.03 7.07 1oa3D1 ASN 174 HD22 -0.05 -0.02 0.10 -0.04 7.74 7.73 1oa3D1 PHE 175 H -0.03 0.29 -0.26 -0.55 8.34 7.79 1oa3D1 PHE 175 HA -0.52 0.08 0.58 -0.75 4.62 4.00 1oa3D1 PHE 175 HB2 -0.64 0.14 0.11 -0.04 3.15 2.71 1oa3D1 PHE 175 HB3 -0.92 0.01 -0.04 -0.04 3.06 2.06 1oa3D1 PHE 175 HD2 -1.65 0.01 -0.02 -0.04 7.28 5.58 1oa3D1 PHE 175 HE2 -1.22 -0.01 -0.14 -0.04 7.38 5.97 1oa3D1 PHE 175 HZ -0.75 0.05 -0.12 -0.04 7.32 6.47 1oa3D1 PHE 176 H -0.06 0.41 -0.06 -0.55 8.34 8.09 1oa3D1 PHE 176 HA -0.22 0.01 0.37 -0.75 4.62 4.03 1oa3D1 PHE 176 HB2 -0.06 0.10 0.13 -0.04 3.15 3.28 1oa3D1 PHE 176 HB3 -0.04 -0.03 -0.04 -0.04 3.06 2.91 1oa3D1 PHE 176 HD2 -0.29 -0.03 -0.12 -0.04 7.28 6.80 1oa3D1 PHE 176 HE2 -0.14 -0.00 -0.14 -0.04 7.38 7.06 1oa3D1 PHE 176 HZ -0.06 0.04 -0.15 -0.04 7.32 7.11 1oa3D1 ASN 177 H 0.06 0.70 -0.16 -0.55 8.53 8.58 1oa3D1 ASN 177 HA 0.04 -0.00 0.29 -0.75 4.76 4.33 1oa3D1 ASN 177 HB2 -0.01 0.05 0.12 -0.04 2.88 3.00 1oa3D1 ASN 177 HB3 -0.00 -0.03 0.00 -0.04 2.79 2.72 1oa3D1 ASN 177 HD21 0.00 0.03 -0.07 -0.04 7.03 6.95 1oa3D1 ASN 177 HD22 -0.01 -0.06 -0.07 -0.04 7.74 7.56 1oa3D1 TYR 178 H 0.05 0.41 -0.33 -0.55 8.29 7.88 1oa3D1 TYR 178 HA -0.04 0.04 0.43 -0.75 4.56 4.24 1oa3D1 TYR 178 HB2 -0.12 0.06 0.15 -0.04 3.06 3.10 1oa3D1 TYR 178 HB3 -0.04 0.12 0.13 -0.04 2.98 3.15 1oa3D1 TYR 178 HD2 0.04 0.02 -0.15 -0.04 7.15 7.01 1oa3D1 TYR 178 HE2 0.01 0.01 -0.07 -0.04 6.85 6.76 1oa3D1 LEU 179 H 0.04 0.48 -0.18 -0.55 8.37 8.16 1oa3D1 LEU 179 HA -0.13 0.04 0.33 -0.75 4.35 3.84 1oa3D1 LEU 179 HB2 -0.28 0.11 0.11 -0.04 1.64 1.55 1oa3D1 LEU 179 HB3 -0.41 -0.07 -0.04 -0.04 1.64 1.09 1oa3D1 LEU 179 HG -0.02 0.22 0.01 -0.04 1.64 1.81 1oa3D1 LEU 179 HD13 -0.48 -0.02 -0.09 -0.04 0.93 0.30 1oa3D1 LEU 179 HD23 -0.54 -0.01 -0.09 -0.04 0.89 0.21 1oa3D1 ARG 180 H 0.01 0.63 -0.11 -0.55 8.46 8.44 1oa3D1 ARG 180 HA 0.08 0.05 0.53 -0.75 4.34 4.24 1oa3D1 ARG 180 HB2 0.12 -0.08 0.08 -0.04 1.90 1.99 1oa3D1 ARG 180 HB3 0.02 0.11 0.14 -0.04 1.80 2.03 1oa3D1 ARG 180 HG2 -0.01 0.04 -0.18 -0.04 1.67 1.48 1oa3D1 ARG 180 HG3 0.00 -0.06 0.10 -0.04 1.67 1.67 1oa3D1 ARG 180 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.10 1oa3D1 ARG 180 HD3 0.00 -0.07 -0.04 -0.04 3.22 3.08 1oa3D1 ASP 181 H -0.10 0.54 -0.20 -0.55 8.40 8.09 1oa3D1 ASP 181 HA -0.07 0.09 0.54 -0.75 4.63 4.44 1oa3D1 ASP 181 HB2 -0.17 0.09 0.15 -0.04 2.71 2.73 1oa3D1 ASP 181 HB3 -0.11 -0.05 0.05 -0.04 2.70 2.55 1oa3D1 ASN 182 H -0.26 0.32 -0.10 -0.55 8.53 7.95 1oa3D1 ASN 182 HA -0.16 0.20 0.98 -0.75 4.76 5.03 1oa3D1 ASN 182 HB2 -0.71 0.11 0.02 -0.04 2.88 2.26 1oa3D1 ASN 182 HB3 -0.27 -0.03 0.04 -0.04 2.79 2.50 1oa3D1 ASN 182 HD21 -0.50 -0.06 -0.02 -0.04 7.03 6.41 1oa3D1 ASN 182 HD22 -1.33 0.26 0.13 -0.04 7.74 6.76 1oa3D1 LYS 183 H -0.12 0.35 0.07 -0.55 8.42 8.16 1oa3D1 LYS 183 HA -0.04 0.21 0.88 -0.75 4.32 4.61 1oa3D1 LYS 183 HB2 -0.17 -0.02 0.13 -0.04 1.87 1.77 1oa3D1 LYS 183 HB3 -0.04 -0.05 0.11 -0.04 1.79 1.78 1oa3D1 LYS 183 HG2 -0.09 -0.05 -0.09 -0.04 1.46 1.19 1oa3D1 LYS 183 HG3 0.02 0.00 -0.01 -0.04 1.46 1.44 1oa3D1 LYS 183 HD2 -0.03 0.31 -0.18 -0.04 1.69 1.75 1oa3D1 LYS 183 HD3 -0.06 -0.12 -0.48 -0.04 1.68 0.98 1oa3D1 LYS 183 HE2 0.14 -0.03 -0.13 -0.04 2.99 2.94 1oa3D1 LYS 183 HE3 0.09 -0.05 -0.11 -0.04 2.99 2.87 1oa3D1 GLY 184 H -0.04 0.16 -0.11 -0.55 8.43 7.89 1oa3D1 GLY 184 HA2 -0.01 0.08 0.27 -0.51 4.01 3.84 1oa3D1 GLY 184 HA3 0.01 0.02 0.31 -0.51 4.01 3.84 1oa3D1 TYR 185 H 0.08 0.34 -0.21 -0.55 8.29 7.95 1oa3D1 TYR 185 HA -0.10 0.07 0.40 -0.75 4.56 4.17 1oa3D1 TYR 185 HB2 -0.17 0.09 -0.16 -0.04 3.06 2.77 1oa3D1 TYR 185 HB3 -0.11 -0.06 -0.45 -0.04 2.98 2.31 1oa3D1 TYR 185 HD2 -0.37 0.02 -0.17 -0.04 7.15 6.58 1oa3D1 TYR 185 HE2 -0.50 -0.01 -0.16 -0.04 6.85 6.14 1oa3D1 ASN 186 H -0.54 0.18 0.09 -0.55 8.53 7.72 1oa3D1 ASN 186 HA -0.19 0.16 0.51 -0.75 4.76 4.48 1oa3D1 ASN 186 HB2 -0.14 0.15 0.12 -0.04 2.88 2.97 1oa3D1 ASN 186 HB3 -0.29 -0.01 0.17 -0.04 2.79 2.61 1oa3D1 ASN 186 HD21 -0.07 0.07 -0.00 -0.04 7.03 6.98 1oa3D1 ASN 186 HD22 -0.07 0.05 0.01 -0.04 7.74 7.69 1oa3D1 ALA 187 H -0.14 0.59 0.07 -0.55 8.40 8.38 1oa3D1 ALA 187 HA -0.17 0.05 0.31 -0.75 4.34 3.78 1oa3D1 ALA 187 HB3 0.02 0.03 0.00 -0.04 1.41 1.42 1oa3D1 GLY 188 H -0.13 0.13 -0.28 -0.55 8.43 7.59 1oa3D1 GLY 188 HA2 -0.13 0.04 0.50 -0.51 4.01 3.91 1oa3D1 GLY 188 HA3 -0.10 0.07 0.26 -0.51 4.01 3.73 1oa3D1 GLY 189 H -0.19 0.29 -0.27 -0.55 8.43 7.71 1oa3D1 GLY 189 HA2 -0.13 0.21 0.86 -0.51 4.01 4.44 1oa3D1 GLY 189 HA3 -0.10 -0.02 0.27 -0.51 4.01 3.65 1oa3D1 GLN 190 H -0.25 0.19 -0.04 -0.55 8.47 7.82 1oa3D1 GLN 190 HA -0.02 0.17 0.62 -0.75 4.36 4.38 1oa3D1 GLN 190 HB2 -0.28 -0.02 -0.00 -0.04 2.15 1.80 1oa3D1 GLN 190 HB3 -0.00 -0.01 -0.16 -0.04 2.02 1.81 1oa3D1 GLN 190 HG2 -0.27 0.03 -0.17 -0.04 2.40 1.95 1oa3D1 GLN 190 HG3 -0.67 -0.05 -0.17 -0.04 2.39 1.46 1oa3D1 GLN 190 HE21 0.16 -0.12 -0.06 -0.04 6.97 6.91 1oa3D1 GLN 190 HE22 0.05 0.05 -0.15 -0.04 7.69 7.60 1oa3D1 TYR 191 H 0.18 0.57 0.23 -0.55 8.29 8.72 1oa3D1 TYR 191 HA -0.05 0.21 0.62 -0.75 4.56 4.59 1oa3D1 TYR 191 HB2 0.00 0.05 -0.06 -0.04 3.06 3.01 1oa3D1 TYR 191 HB3 0.00 0.06 -0.23 -0.04 2.98 2.77 1oa3D1 TYR 191 HD2 -0.01 0.05 -0.40 -0.04 7.15 6.75 1oa3D1 TYR 191 HE2 -0.01 0.09 -0.02 -0.04 6.85 6.86 1oa3D1 VAL 192 H 0.05 0.51 0.25 -0.55 8.24 8.49 1oa3D1 VAL 192 HA 0.08 0.10 0.72 -0.75 4.13 4.28 1oa3D1 VAL 192 HB 0.03 0.00 0.15 -0.04 2.12 2.27 1oa3D1 VAL 192 HG13 0.10 -0.01 -0.14 -0.04 0.97 0.89 1oa3D1 VAL 192 HG23 -0.19 -0.01 -0.06 -0.04 0.95 0.65 1oa3D1 LEU 193 H 0.16 0.64 0.41 -0.55 8.37 9.03 1oa3D1 LEU 193 HA 0.11 0.14 0.59 -0.75 4.35 4.44 1oa3D1 LEU 193 HB2 0.20 -0.03 0.01 -0.04 1.64 1.78 1oa3D1 LEU 193 HB3 0.11 -0.01 -0.02 -0.04 1.64 1.68 1oa3D1 LEU 193 HG 0.11 0.02 -0.10 -0.04 1.64 1.62 1oa3D1 LEU 193 HD13 -0.04 -0.00 -0.23 -0.04 0.93 0.62 1oa3D1 LEU 193 HD23 0.06 0.03 -0.20 -0.04 0.89 0.74 1oa3D1 SER 194 H 0.19 0.21 0.23 -0.55 8.46 8.55 1oa3D1 SER 194 HA 0.21 0.20 0.69 -0.75 4.49 4.84 1oa3D1 SER 194 HB2 0.24 -0.02 0.07 -0.04 3.95 4.20 1oa3D1 SER 194 HB3 0.28 0.22 -0.15 -0.04 3.93 4.24 1oa3D1 TYR 195 H 0.32 0.26 0.06 -0.55 8.29 8.39 1oa3D1 TYR 195 HA 0.23 0.10 0.78 -0.75 4.56 4.92 1oa3D1 TYR 195 HB2 0.19 0.03 -0.27 -0.04 3.06 2.97 1oa3D1 TYR 195 HB3 0.26 -0.03 0.13 -0.04 2.98 3.30 1oa3D1 TYR 195 HD2 0.29 0.05 -0.14 -0.04 7.15 7.31 1oa3D1 TYR 195 HE2 0.18 0.05 -0.07 -0.04 6.85 6.98 1oa3D1 GLN 196 H 0.44 0.50 0.31 -0.55 8.47 9.17 1oa3D1 GLN 196 HA 0.13 0.29 1.12 -0.75 4.36 5.14 1oa3D1 GLN 196 HB2 0.28 -0.04 0.01 -0.04 2.15 2.36 1oa3D1 GLN 196 HB3 0.10 0.04 0.00 -0.04 2.02 2.12 1oa3D1 GLN 196 HG2 0.18 0.01 -0.21 -0.04 2.40 2.34 1oa3D1 GLN 196 HG3 0.22 -0.07 -0.16 -0.04 2.39 2.34 1oa3D1 GLN 196 HE21 0.29 0.00 -0.13 -0.04 6.97 7.09 1oa3D1 GLN 196 HE22 0.13 0.03 -0.17 -0.04 7.69 7.64 1oa3D1 PHE 197 H -0.28 0.65 0.38 -0.55 8.34 8.54 1oa3D1 PHE 197 HA -0.20 0.18 0.88 -0.75 4.62 4.73 1oa3D1 PHE 197 HB2 -0.44 0.02 -0.19 -0.04 3.15 2.49 1oa3D1 PHE 197 HB3 -1.50 -0.01 0.05 -0.04 3.06 1.57 1oa3D1 PHE 197 HD2 -0.95 -0.03 -0.16 -0.04 7.28 6.10 1oa3D1 PHE 197 HE2 -0.26 -0.03 -0.15 -0.04 7.38 6.90 1oa3D1 PHE 197 HZ -0.62 -0.01 -0.15 -0.04 7.32 6.49 1oa3D1 GLY 198 H -0.66 0.59 0.24 -0.55 8.43 8.05 1oa3D1 GLY 198 HA2 -0.34 0.00 0.47 -0.51 4.01 3.63 1oa3D1 GLY 198 HA3 -0.56 0.30 0.51 -0.51 4.01 3.75 1oa3D1 THR 199 H -0.25 0.59 0.19 -0.55 8.28 8.26 1oa3D1 THR 199 HA -0.20 0.08 0.82 -0.75 4.39 4.33 1oa3D1 THR 199 HB -0.22 -0.04 -0.08 -0.04 4.32 3.93 1oa3D1 THR 199 HG23 -0.07 -0.02 -0.06 -0.04 1.22 1.03 1oa3D1 GLU 200 H -0.21 0.11 0.02 -0.55 8.60 7.98 1oa3D1 GLU 200 HA -0.20 0.48 0.96 -0.75 4.29 4.78 1oa3D1 GLU 200 HB2 -0.30 -0.13 0.14 -0.04 2.09 1.75 1oa3D1 GLU 200 HB3 -0.35 0.04 0.02 -0.04 1.99 1.66 1oa3D1 GLU 200 HG2 -0.05 0.15 -0.03 -0.04 2.34 2.37 1oa3D1 GLU 200 HG3 -0.19 -0.09 -0.20 -0.04 2.34 1.83 1oa3D1 PRO 201 HA -0.41 0.14 0.94 -0.51 4.44 4.60 1oa3D1 PRO 201 HB2 -1.39 0.09 -0.28 -0.04 2.28 0.66 1oa3D1 PRO 201 HB3 -2.46 -0.01 -0.15 -0.04 2.02 -0.64 1oa3D1 PRO 201 HG2 -0.86 0.02 -0.11 -0.04 2.03 1.04 1oa3D1 PRO 201 HG3 -1.30 0.02 -0.17 -0.04 2.03 0.54 1oa3D1 PRO 201 HD2 -0.59 0.01 0.23 -0.04 3.68 3.28 1oa3D1 PRO 201 HD3 -0.43 0.35 -0.13 -0.04 3.65 3.40 1oa3D1 PHE 202 H 0.04 0.69 0.32 -0.55 8.34 8.83 1oa3D1 PHE 202 HA -0.27 0.25 0.79 -0.75 4.62 4.64 1oa3D1 PHE 202 HB2 -0.06 -0.08 0.16 -0.04 3.15 3.13 1oa3D1 PHE 202 HB3 -0.07 0.22 -0.03 -0.04 3.06 3.13 1oa3D1 PHE 202 HD2 -0.10 0.05 -0.36 -0.04 7.28 6.82 1oa3D1 PHE 202 HE2 -0.07 0.04 -0.23 -0.04 7.38 7.09 1oa3D1 PHE 202 HZ 0.04 0.01 -0.14 -0.04 7.32 7.19 1oa3D1 THR 203 H 0.21 0.22 0.31 -0.55 8.28 8.48 1oa3D1 THR 203 HA 0.30 0.25 0.67 -0.75 4.39 4.84 1oa3D1 THR 203 HB 0.16 -0.03 0.22 -0.04 4.32 4.63 1oa3D1 THR 203 HG23 0.12 -0.00 -0.30 -0.04 1.22 0.99 1oa3D1 GLY 204 H 0.27 0.58 0.39 -0.55 8.43 9.13 1oa3D1 GLY 204 HA2 0.10 -0.02 0.35 -0.51 4.01 3.92 1oa3D1 GLY 204 HA3 0.18 0.22 0.76 -0.51 4.01 4.66 1oa3D1 SER 205 H -0.20 0.61 0.27 -0.55 8.46 8.59 1oa3D1 SER 205 HA -0.62 0.23 0.90 -0.75 4.49 4.24 1oa3D1 SER 205 HB2 -0.28 0.06 0.17 -0.04 3.95 3.86 1oa3D1 SER 205 HB3 -0.17 0.02 0.06 -0.04 3.93 3.79 1oa3D1 GLY 206 H -1.39 0.70 0.32 -0.55 8.43 7.51 1oa3D1 GLY 206 HA2 -0.45 0.26 0.93 -0.51 4.01 4.24 1oa3D1 GLY 206 HA3 -0.89 -0.02 0.22 -0.51 4.01 2.81 1oa3D1 THR 207 H -0.05 0.60 0.33 -0.55 8.28 8.62 1oa3D1 THR 207 HA -0.13 0.39 1.03 -0.75 4.39 4.93 1oa3D1 THR 207 HB -0.10 -0.09 0.17 -0.04 4.32 4.26 1oa3D1 THR 207 HG23 -0.14 -0.00 -0.22 -0.04 1.22 0.82 1oa3D1 LEU 208 H -0.20 0.51 0.25 -0.55 8.37 8.39 1oa3D1 LEU 208 HA -0.62 0.27 1.09 -0.75 4.35 4.34 1oa3D1 LEU 208 HB2 -1.15 0.00 0.01 -0.04 1.64 0.47 1oa3D1 LEU 208 HB3 -0.46 -0.04 0.17 -0.04 1.64 1.27 1oa3D1 LEU 208 HG -0.58 -0.03 -0.39 -0.04 1.64 0.60 1oa3D1 LEU 208 HD13 -0.50 0.06 -0.10 -0.04 0.93 0.34 1oa3D1 LEU 208 HD23 -0.60 0.00 -0.18 -0.04 0.89 0.07 1oa3D1 ASN 209 H -0.14 0.61 0.29 -0.55 8.53 8.74 1oa3D1 ASN 209 HA -0.21 0.17 1.09 -0.75 4.76 5.06 1oa3D1 ASN 209 HB2 -0.13 -0.00 -0.01 -0.04 2.88 2.69 1oa3D1 ASN 209 HB3 -0.06 -0.08 0.16 -0.04 2.79 2.77 1oa3D1 ASN 209 HD21 -0.02 0.04 -0.18 -0.04 7.03 6.82 1oa3D1 ASN 209 HD22 -0.03 -0.08 -0.16 -0.04 7.74 7.43 1oa3D1 VAL 210 H -0.47 0.77 0.31 -0.55 8.24 8.30 1oa3D1 VAL 210 HA 0.05 0.15 1.05 -0.75 4.13 4.62 1oa3D1 VAL 210 HB -0.94 -0.01 0.16 -0.04 2.12 1.29 1oa3D1 VAL 210 HG13 0.24 -0.00 -0.18 -0.04 0.97 0.99 1oa3D1 VAL 210 HG23 -0.46 -0.01 -0.18 -0.04 0.95 0.27 1oa3D1 ALA 211 H 0.07 0.39 0.24 -0.55 8.40 8.55 1oa3D1 ALA 211 HA 0.03 0.01 0.40 -0.75 4.34 4.02 1oa3D1 ALA 211 HB3 0.04 -0.01 0.04 -0.04 1.41 1.43 1oa3D1 SER 212 H 0.14 0.32 0.03 -0.55 8.46 8.41 1oa3D1 SER 212 HA 0.13 0.31 0.57 -0.75 4.49 4.75 1oa3D1 SER 212 HB2 0.07 0.10 -0.22 -0.04 3.95 3.87 1oa3D1 SER 212 HB3 0.09 -0.10 -0.05 -0.04 3.93 3.82 1oa3D1 TRP 213 H 0.22 0.42 0.18 -0.55 7.97 8.25 1oa3D1 TRP 213 HA 0.01 0.28 0.88 -0.75 4.62 5.03 1oa3D1 TRP 213 HB2 0.10 -0.02 -0.08 -0.04 3.23 3.18 1oa3D1 TRP 213 HB3 0.06 -0.05 0.07 -0.04 3.23 3.27 1oa3D1 TRP 213 HD1 -0.59 -0.06 0.10 -0.04 7.22 6.63 1oa3D1 TRP 213 HE1 -0.39 -0.07 -0.11 -0.04 10.20 9.59 1oa3D1 TRP 213 HE3 -0.01 -0.05 -0.19 -0.04 7.59 7.31 1oa3D1 TRP 213 HZ2 0.17 -0.03 -0.26 -0.04 7.44 7.28 1oa3D1 TRP 213 HZ3 0.24 0.01 -0.29 -0.04 7.13 7.06 1oa3D1 TRP 213 HH2 -0.04 0.10 -0.12 -0.04 7.19 7.09 1oa3D1 THR 214 H -0.52 0.58 0.38 -0.55 8.28 8.17 1oa3D1 THR 214 HA -0.18 0.21 0.87 -0.75 4.39 4.53 1oa3D1 THR 214 HB -0.13 0.04 0.05 -0.04 4.32 4.24 1oa3D1 THR 214 HG23 -0.00 0.01 -0.17 -0.04 1.22 1.01 1oa3D1 ALA 215 H -0.39 0.34 0.20 -0.55 8.40 8.01 1oa3D1 ALA 215 HA -0.43 0.28 0.70 -0.75 4.34 4.14 1oa3D1 ALA 215 HB3 -1.18 0.02 -0.03 -0.04 1.41 0.17 1oa3D1 SER 216 H -0.06 0.58 0.24 -0.55 8.46 8.68 1oa3D1 SER 216 HA -0.03 0.16 0.57 -0.75 4.49 4.43 1oa3D1 SER 216 HB2 -0.01 -0.00 0.06 -0.04 3.95 3.95 1oa3D1 SER 216 HB3 -0.07 0.09 -0.08 -0.04 3.93 3.83 1oa3D1 ILE 217 H 0.06 0.26 0.15 -0.55 8.25 8.17 1oa3D1 ILE 217 HA 0.11 0.20 1.03 -0.75 4.18 4.77 1oa3D1 ILE 217 HB 0.10 0.02 0.18 -0.04 1.89 2.14 1oa3D1 ILE 217 HG12 0.21 0.01 -0.05 -0.04 1.49 1.63 1oa3D1 ILE 217 HG13 0.31 -0.08 -0.37 -0.04 1.21 1.02 1oa3D1 ILE 217 HG23 0.06 -0.00 -0.08 -0.04 0.93 0.87 1oa3D1 ILE 217 HD13 0.19 0.01 -0.10 -0.04 0.88 0.95 1oa3D1 ASN 218 H 0.05 0.71 0.22 -0.55 8.53 8.96 1oa3D1 ASN 218 HA 0.02 0.27 0.77 -0.75 4.76 5.07 1oa3D1 ASN 218 HB2 0.02 -0.04 0.09 -0.04 2.88 2.90 1oa3D1 ASN 218 HB3 0.01 0.04 0.07 -0.04 2.79 2.86 1oa3D1 ASN 218 HD21 0.01 0.01 -0.16 -0.04 7.03 6.85 1oa3D1 ASN 218 HD22 0.02 -0.04 -0.13 -0.04 7.74 7.55