============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. TYR 6 0.840 58.816 27.798 -7.921 -99.200 -91.000 PHE 11 1.000 65.861 38.521 -4.259 -99.200 -91.000 TYR 15 0.840 73.243 36.652 -14.080 -99.200 -91.000 PHE 22 1.000 59.991 32.301 -10.824 -99.200 -91.000 PHE 26 1.000 50.064 34.710 -9.187 -99.200 -91.000 TYR 33 0.840 42.057 25.966 -9.988 -99.200 -91.000 HIS 50 0.900 41.431 52.608 -9.513 -99.200 -91.000 PHE 69 1.000 27.211 38.897 5.000 -99.200 -91.000 PHE 71 1.000 38.271 44.155 3.292 -99.200 -91.000 TYR 80 0.840 39.999 53.406 -4.676 -99.200 -91.000 PHE 87 1.000 27.017 49.918 -0.929 -99.200 -91.000 TYR 94 0.840 27.121 32.925 4.499 -99.200 -91.000 HIS 119 0.900 31.130 34.656 -7.068 -99.200 -91.000 TYR 121 0.840 32.492 34.876 5.160 -99.200 -91.000 PHE 152 1.000 36.363 25.137 -10.469 -99.200 -91.000 TYR 153 0.840 26.181 28.484 -10.957 -99.200 -91.000 PHE 161 1.000 30.029 31.208 -13.910 -99.200 -91.000 PHE 164 1.000 36.694 43.790 -17.460 -99.200 -91.000 TYR 167 0.840 40.277 34.053 -9.732 -99.200 -91.000 TYR 169 0.840 46.235 34.719 -6.081 -99.200 -91.000 PHE 196 1.000 48.186 52.745 -21.904 -99.200 -91.000 TYR 197 0.840 44.088 52.956 -18.459 -99.200 -91.000 HIS 207 0.900 60.150 59.951 -26.449 -99.200 -91.000 TYR 208 0.840 59.762 56.318 -18.835 -99.200 -91.000 HIS 210 0.900 53.841 58.634 -19.623 -99.200 -91.000 TYR 213 0.840 44.655 59.459 -14.845 -99.200 -91.000 TYR 215 0.840 45.314 53.885 -12.215 -99.200 -91.000 TYR 217 0.840 46.494 50.245 -9.125 -99.200 -91.000 TYR 245 0.840 31.106 24.211 5.666 -99.200 -91.000 TRP 247 1.040 37.252 16.550 9.739 -99.200 -91.000 TRP6 247 1.020 39.473 17.156 9.209 -99.200 -91.000 TYR 248 0.840 35.613 24.430 12.551 -99.200 -91.000 PHE 251 1.000 34.548 16.988 15.011 -99.200 -91.000 TYR 255 0.840 24.177 22.160 21.102 -99.200 -91.000 PHE 256 1.000 27.557 27.267 16.782 -99.200 -91.000 PHE 258 1.000 28.539 24.196 10.627 -99.200 -91.000 TRP 270 1.040 40.965 30.812 1.382 -99.200 -91.000 TRP6 270 1.020 41.962 29.040 0.167 -99.200 -91.000 PHE 278 1.000 19.429 30.837 9.637 -99.200 -91.000 HIS 300 0.900 22.235 34.444 20.135 -99.200 -91.000 TRP 321 1.040 33.264 39.679 5.050 -99.200 -91.000 TRP6 321 1.020 35.310 40.823 5.351 -99.200 -91.000 HIS 325 0.900 22.416 46.907 5.003 -99.200 -91.000 PHE 330 1.000 30.361 52.525 1.004 -99.200 -91.000 TYR 336 0.840 16.731 48.925 -4.078 -99.200 -91.000 PHE 344 1.000 22.655 35.015 6.456 -99.200 -91.000 PHE 345 1.000 28.232 42.065 12.822 -99.200 -91.000 TYR 363 0.840 36.354 16.093 19.505 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o61A1 GLY 12 HA2 -0.03 0.06 0.15 -0.51 4.01 3.68 1o61A1 GLY 12 HA3 -0.03 -0.04 0.22 -0.51 4.01 3.66 1o61A1 ASN 13 H -0.14 0.20 0.09 -0.55 8.53 8.14 1o61A1 ASN 13 HA -0.24 0.21 0.77 -0.75 4.76 4.75 1o61A1 ASN 13 HB2 -0.72 0.04 0.08 -0.04 2.88 2.24 1o61A1 ASN 13 HB3 -1.11 -0.07 0.17 -0.04 2.79 1.75 1o61A1 ASN 13 HD21 -0.01 0.06 -0.02 -0.04 7.03 7.02 1o61A1 ASN 13 HD22 -0.04 0.01 0.01 -0.04 7.74 7.68 1o61A1 GLU 14 H -0.11 0.24 -0.37 -0.55 8.60 7.82 1o61A1 GLU 14 HA -0.07 0.06 0.30 -0.75 4.29 3.82 1o61A1 GLU 14 HB2 -0.04 0.05 0.06 -0.04 2.09 2.12 1o61A1 GLU 14 HB3 -0.03 0.02 -0.04 -0.04 1.99 1.89 1o61A1 GLU 14 HG2 -0.02 0.03 0.01 -0.04 2.34 2.32 1o61A1 GLU 14 HG3 -0.03 -0.02 0.07 -0.04 2.34 2.31 1o61A1 LEU 15 H -0.07 0.22 -0.13 -0.55 8.37 7.85 1o61A1 LEU 15 HA -0.02 0.05 0.40 -0.75 4.35 4.04 1o61A1 LEU 15 HB2 -0.04 0.04 0.07 -0.04 1.64 1.67 1o61A1 LEU 15 HB3 -0.02 0.05 -0.04 -0.04 1.64 1.58 1o61A1 LEU 15 HG -0.02 -0.03 0.02 -0.04 1.64 1.56 1o61A1 LEU 15 HD13 -0.02 0.03 0.00 -0.04 0.93 0.90 1o61A1 LEU 15 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 1o61A1 LYS 16 H -0.13 0.11 -0.29 -0.55 8.42 7.56 1o61A1 LYS 16 HA -0.00 0.07 0.40 -0.75 4.32 4.03 1o61A1 LYS 16 HB2 -0.09 0.02 0.10 -0.04 1.87 1.85 1o61A1 LYS 16 HB3 -0.32 0.09 0.16 -0.04 1.79 1.68 1o61A1 LYS 16 HG2 0.13 -0.02 -0.23 -0.04 1.46 1.30 1o61A1 LYS 16 HG3 0.04 0.01 0.02 -0.04 1.46 1.48 1o61A1 LYS 16 HD2 -0.03 0.02 0.00 -0.04 1.69 1.65 1o61A1 LYS 16 HD3 -0.10 -0.01 -0.01 -0.04 1.68 1.52 1o61A1 LYS 16 HE2 0.21 -0.02 -0.05 -0.04 2.99 3.09 1o61A1 LYS 16 HE3 0.09 0.01 -0.02 -0.04 2.99 3.02 1o61A1 TYR 17 H -0.18 0.68 -0.07 -0.55 8.29 8.17 1o61A1 TYR 17 HA -0.09 0.05 0.47 -0.75 4.56 4.23 1o61A1 TYR 17 HB2 -0.18 0.10 0.06 -0.04 3.06 3.00 1o61A1 TYR 17 HB3 -0.64 -0.10 0.03 -0.04 2.98 2.22 1o61A1 TYR 17 HD2 0.07 0.04 -0.09 -0.04 7.15 7.14 1o61A1 TYR 17 HE2 0.09 0.02 -0.11 -0.04 6.85 6.81 1o61A1 ILE 18 H -0.03 0.62 -0.06 -0.55 8.25 8.22 1o61A1 ILE 18 HA -0.14 -0.04 0.47 -0.75 4.18 3.71 1o61A1 ILE 18 HB 0.04 0.10 0.15 -0.04 1.89 2.13 1o61A1 ILE 18 HG12 -0.04 -0.06 0.08 -0.04 1.49 1.42 1o61A1 ILE 18 HG13 -0.05 0.15 0.07 -0.04 1.21 1.35 1o61A1 ILE 18 HG23 0.25 -0.02 -0.09 -0.04 0.93 1.03 1o61A1 ILE 18 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.76 1o61A1 GLU 19 H 0.05 0.60 -0.18 -0.55 8.60 8.52 1o61A1 GLU 19 HA 0.16 0.00 0.43 -0.75 4.29 4.13 1o61A1 GLU 19 HB2 0.06 0.17 0.18 -0.04 2.09 2.46 1o61A1 GLU 19 HB3 0.07 -0.04 0.03 -0.04 1.99 2.01 1o61A1 GLU 19 HG2 0.03 -0.06 0.04 -0.04 2.34 2.31 1o61A1 GLU 19 HG3 0.03 0.24 0.13 -0.04 2.34 2.70 1o61A1 GLU 20 H 0.07 0.42 -0.24 -0.55 8.60 8.31 1o61A1 GLU 20 HA 0.12 0.02 0.41 -0.75 4.29 4.09 1o61A1 GLU 20 HB2 0.14 0.12 0.22 -0.04 2.09 2.53 1o61A1 GLU 20 HB3 0.28 -0.06 -0.01 -0.04 1.99 2.15 1o61A1 GLU 20 HG2 0.16 -0.03 0.03 -0.04 2.34 2.46 1o61A1 GLU 20 HG3 0.17 0.16 0.07 -0.04 2.34 2.69 1o61A1 VAL 21 H -0.11 0.49 -0.19 -0.55 8.24 7.88 1o61A1 VAL 21 HA 0.03 -0.02 0.38 -0.75 4.13 3.76 1o61A1 VAL 21 HB -0.29 0.19 0.21 -0.04 2.12 2.18 1o61A1 VAL 21 HG13 -0.34 -0.05 -0.18 -0.04 0.97 0.37 1o61A1 VAL 21 HG23 -0.43 0.04 -0.02 -0.04 0.95 0.49 1o61A1 PHE 22 H 0.11 0.49 -0.06 -0.55 8.34 8.34 1o61A1 PHE 22 HA 0.04 0.00 0.46 -0.75 4.62 4.37 1o61A1 PHE 22 HB2 0.02 0.10 0.17 -0.04 3.15 3.39 1o61A1 PHE 22 HB3 0.03 0.00 0.03 -0.04 3.06 3.08 1o61A1 PHE 22 HD2 0.00 0.13 0.03 -0.04 7.28 7.40 1o61A1 PHE 22 HE2 -0.00 -0.02 0.01 -0.04 7.38 7.32 1o61A1 PHE 22 HZ 0.00 -0.02 0.01 -0.04 7.32 7.26 1o61A1 LYS 23 H 0.18 0.55 -0.14 -0.55 8.42 8.46 1o61A1 LYS 23 HA 0.17 0.05 0.47 -0.75 4.32 4.26 1o61A1 LYS 23 HB2 0.13 0.07 0.12 -0.04 1.87 2.15 1o61A1 LYS 23 HB3 0.13 0.01 0.12 -0.04 1.79 2.01 1o61A1 LYS 23 HG2 0.15 -0.01 -0.08 -0.04 1.46 1.48 1o61A1 LYS 23 HG3 0.11 -0.02 0.08 -0.04 1.46 1.59 1o61A1 LYS 23 HD2 0.08 -0.01 -0.02 -0.04 1.69 1.71 1o61A1 LYS 23 HD3 0.09 -0.01 -0.03 -0.04 1.68 1.68 1o61A1 LYS 23 HE2 0.08 -0.00 -0.01 -0.04 2.99 3.02 1o61A1 LYS 23 HE3 0.06 -0.00 0.00 -0.04 2.99 3.01 1o61A1 SER 24 H 0.13 0.56 -0.11 -0.55 8.46 8.49 1o61A1 SER 24 HA 0.09 0.20 0.92 -0.75 4.49 4.94 1o61A1 SER 24 HB2 -0.03 -0.09 0.17 -0.04 3.95 3.95 1o61A1 SER 24 HB3 0.07 -0.00 0.04 -0.04 3.93 3.99 1o61A1 ASN 25 H 0.13 0.35 -0.25 -0.55 8.53 8.21 1o61A1 ASN 25 HA 0.02 -0.01 0.39 -0.75 4.76 4.40 1o61A1 ASN 25 HB2 0.01 0.14 0.18 -0.04 2.88 3.17 1o61A1 ASN 25 HB3 0.12 0.05 0.11 -0.04 2.79 3.03 1o61A1 ASN 25 HD21 0.05 -0.03 -0.06 -0.04 7.03 6.95 1o61A1 ASN 25 HD22 0.09 0.03 -0.09 -0.04 7.74 7.73 1o61A1 TYR 26 H 0.37 0.16 -0.26 -0.55 8.29 8.01 1o61A1 TYR 26 HA 0.03 0.06 0.37 -0.75 4.56 4.27 1o61A1 TYR 26 HB2 0.03 -0.00 0.10 -0.04 3.06 3.14 1o61A1 TYR 26 HB3 0.04 -0.02 0.09 -0.04 2.98 3.05 1o61A1 TYR 26 HD2 0.03 -0.00 -0.07 -0.04 7.15 7.07 1o61A1 TYR 26 HE2 0.03 0.09 0.05 -0.04 6.85 6.98 1o61A1 ILE 27 H -0.44 0.28 -0.38 -0.55 8.25 7.16 1o61A1 ILE 27 HA -0.23 0.21 1.02 -0.75 4.18 4.43 1o61A1 ILE 27 HB -1.36 -0.05 -0.17 -0.04 1.89 0.27 1o61A1 ILE 27 HG12 -0.17 -0.02 -0.02 -0.04 1.49 1.24 1o61A1 ILE 27 HG13 -0.17 0.03 0.08 -0.04 1.21 1.11 1o61A1 ILE 27 HG23 -0.43 -0.01 -0.05 -0.04 0.93 0.40 1o61A1 ILE 27 HD13 -0.09 -0.02 -0.02 -0.04 0.88 0.71 1o61A1 ALA 28 H -0.16 0.53 0.19 -0.55 8.40 8.42 1o61A1 ALA 28 HA -0.09 0.09 0.54 -0.75 4.34 4.13 1o61A1 ALA 28 HB3 -0.05 -0.03 0.10 -0.04 1.41 1.39 1o61A1 PRO 29 HA -0.03 0.08 0.47 -0.51 4.44 4.45 1o61A1 PRO 29 HB2 -0.05 -0.05 -0.01 -0.04 2.28 2.13 1o61A1 PRO 29 HB3 -0.03 0.04 0.10 -0.04 2.02 2.09 1o61A1 PRO 29 HG2 -0.05 0.02 0.08 -0.04 2.03 2.03 1o61A1 PRO 29 HG3 -0.04 0.09 0.09 -0.04 2.03 2.12 1o61A1 PRO 29 HD2 -0.06 0.02 0.19 -0.04 3.68 3.79 1o61A1 PRO 29 HD3 -0.06 0.16 0.22 -0.04 3.65 3.93 1o61A1 LEU 30 H -0.02 0.13 0.16 -0.55 8.37 8.09 1o61A1 LEU 30 HA -0.00 0.07 0.48 -0.75 4.35 4.15 1o61A1 LEU 30 HB2 -0.00 0.08 0.15 -0.04 1.64 1.83 1o61A1 LEU 30 HB3 -0.00 0.00 0.12 -0.04 1.64 1.72 1o61A1 LEU 30 HG 0.01 -0.05 -0.12 -0.04 1.64 1.45 1o61A1 LEU 30 HD13 0.01 -0.01 0.07 -0.04 0.93 0.96 1o61A1 LEU 30 HD23 0.01 0.02 0.00 -0.04 0.89 0.88 1o61A1 GLY 31 H 0.01 0.16 0.20 -0.55 8.43 8.25 1o61A1 GLY 31 HA2 0.04 -0.08 0.35 -0.51 4.01 3.82 1o61A1 GLY 31 HA3 0.02 0.12 0.34 -0.51 4.01 3.98 1o61A1 GLU 32 H 0.00 0.34 -0.26 -0.55 8.60 8.14 1o61A1 GLU 32 HA -0.09 0.13 0.28 -0.75 4.29 3.86 1o61A1 GLU 32 HB2 -0.07 0.25 0.03 -0.04 2.09 2.26 1o61A1 GLU 32 HB3 -0.04 -0.10 0.07 -0.04 1.99 1.87 1o61A1 GLU 32 HG2 -0.55 -0.04 -0.17 -0.04 2.34 1.54 1o61A1 GLU 32 HG3 -0.23 -0.00 -0.01 -0.04 2.34 2.06 1o61A1 PHE 33 H 0.21 0.11 -0.14 -0.55 8.34 7.96 1o61A1 PHE 33 HA -0.06 0.14 0.48 -0.75 4.62 4.43 1o61A1 PHE 33 HB2 -0.06 0.03 0.04 -0.04 3.15 3.12 1o61A1 PHE 33 HB3 -0.08 -0.02 -0.31 -0.04 3.06 2.61 1o61A1 PHE 33 HD2 -0.15 -0.03 -0.01 -0.04 7.28 7.05 1o61A1 PHE 33 HE2 -0.51 0.04 -0.07 -0.04 7.38 6.79 1o61A1 PHE 33 HZ -0.12 0.04 -0.01 -0.04 7.32 7.18 1o61A1 VAL 34 H 0.10 0.16 -0.36 -0.55 8.24 7.58 1o61A1 VAL 34 HA 0.19 0.02 0.46 -0.75 4.13 4.05 1o61A1 VAL 34 HB 0.06 0.18 0.13 -0.04 2.12 2.46 1o61A1 VAL 34 HG13 0.08 0.01 -0.07 -0.04 0.97 0.95 1o61A1 VAL 34 HG23 0.09 -0.01 -0.19 -0.04 0.95 0.80 1o61A1 ASN 35 H 0.02 0.61 -0.07 -0.55 8.53 8.54 1o61A1 ASN 35 HA 0.01 0.03 0.39 -0.75 4.76 4.44 1o61A1 ASN 35 HB2 -0.05 0.15 0.15 -0.04 2.88 3.09 1o61A1 ASN 35 HB3 -0.03 -0.02 0.01 -0.04 2.79 2.71 1o61A1 ASN 35 HD21 -0.02 0.08 -0.07 -0.04 7.03 6.99 1o61A1 ASN 35 HD22 -0.04 -0.05 -0.07 -0.04 7.74 7.53 1o61A1 ARG 36 H -0.05 0.46 -0.12 -0.55 8.46 8.20 1o61A1 ARG 36 HA -0.03 0.05 0.40 -0.75 4.34 4.01 1o61A1 ARG 36 HB2 -0.14 0.00 0.10 -0.04 1.90 1.83 1o61A1 ARG 36 HB3 -0.09 -0.02 -0.01 -0.04 1.80 1.63 1o61A1 ARG 36 HG2 -0.16 -0.00 0.01 -0.04 1.67 1.48 1o61A1 ARG 36 HG3 -0.22 0.14 0.05 -0.04 1.67 1.60 1o61A1 ARG 36 HD2 -0.44 0.01 -0.06 -0.04 3.22 2.70 1o61A1 ARG 36 HD3 -0.89 -0.07 -0.12 -0.04 3.22 2.11 1o61A1 PHE 37 H 0.19 0.45 -0.38 -0.55 8.34 8.04 1o61A1 PHE 37 HA -0.01 0.01 0.37 -0.75 4.62 4.23 1o61A1 PHE 37 HB2 0.00 0.19 0.18 -0.04 3.15 3.49 1o61A1 PHE 37 HB3 -0.01 0.09 0.19 -0.04 3.06 3.28 1o61A1 PHE 37 HD2 -0.06 -0.01 -0.05 -0.04 7.28 7.12 1o61A1 PHE 37 HE2 -0.30 0.02 -0.11 -0.04 7.38 6.95 1o61A1 PHE 37 HZ -1.86 -0.01 -0.17 -0.04 7.32 5.23 1o61A1 GLU 38 H 0.05 0.57 -0.11 -0.55 8.60 8.56 1o61A1 GLU 38 HA -0.18 -0.05 0.31 -0.75 4.29 3.61 1o61A1 GLU 38 HB2 -0.01 0.16 0.13 -0.04 2.09 2.33 1o61A1 GLU 38 HB3 -0.03 0.01 -0.04 -0.04 1.99 1.89 1o61A1 GLU 38 HG2 -0.10 -0.17 -0.13 -0.04 2.34 1.91 1o61A1 GLU 38 HG3 -0.02 0.26 0.10 -0.04 2.34 2.64 1o61A1 GLN 39 H 0.02 0.53 -0.21 -0.55 8.47 8.26 1o61A1 GLN 39 HA 0.01 0.04 0.37 -0.75 4.36 4.03 1o61A1 GLN 39 HB2 0.00 0.06 0.09 -0.04 2.15 2.26 1o61A1 GLN 39 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 1o61A1 GLN 39 HG2 -0.00 -0.00 -0.03 -0.04 2.40 2.33 1o61A1 GLN 39 HG3 0.02 -0.02 -0.13 -0.04 2.39 2.21 1o61A1 GLN 39 HE21 0.01 0.05 -0.03 -0.04 6.97 6.96 1o61A1 GLN 39 HE22 0.02 -0.03 -0.00 -0.04 7.69 7.63 1o61A1 SER 40 H 0.08 0.54 -0.22 -0.55 8.46 8.31 1o61A1 SER 40 HA 0.09 0.03 0.41 -0.75 4.49 4.27 1o61A1 SER 40 HB2 0.12 -0.05 0.04 -0.04 3.95 4.03 1o61A1 SER 40 HB3 0.11 0.06 0.12 -0.04 3.93 4.18 1o61A1 VAL 41 H 0.03 0.44 -0.29 -0.55 8.24 7.87 1o61A1 VAL 41 HA 0.09 0.03 0.49 -0.75 4.13 3.99 1o61A1 VAL 41 HB -0.04 0.14 0.06 -0.04 2.12 2.24 1o61A1 VAL 41 HG13 0.16 -0.03 -0.16 -0.04 0.97 0.90 1o61A1 VAL 41 HG23 -0.09 0.03 -0.06 -0.04 0.95 0.79 1o61A1 LYS 42 H 0.04 0.50 -0.16 -0.55 8.42 8.25 1o61A1 LYS 42 HA 0.06 -0.05 0.39 -0.75 4.32 3.96 1o61A1 LYS 42 HB2 0.03 0.07 0.13 -0.04 1.87 2.06 1o61A1 LYS 42 HB3 0.02 0.10 -0.04 -0.04 1.79 1.84 1o61A1 LYS 42 HG2 0.02 -0.00 -0.34 -0.04 1.46 1.09 1o61A1 LYS 42 HG3 0.02 0.04 -0.09 -0.04 1.46 1.38 1o61A1 LYS 42 HD2 0.00 -0.13 -0.19 -0.04 1.69 1.33 1o61A1 LYS 42 HD3 0.01 -0.05 -0.20 -0.04 1.68 1.40 1o61A1 LYS 42 HE2 0.00 0.01 -0.07 -0.04 2.99 2.89 1o61A1 LYS 42 HE3 0.00 0.11 -0.34 -0.04 2.99 2.72 1o61A1 ASP 43 H 0.07 0.61 -0.14 -0.55 8.40 8.39 1o61A1 ASP 43 HA 0.04 0.04 0.37 -0.75 4.63 4.33 1o61A1 ASP 43 HB2 0.10 0.06 0.13 -0.04 2.71 2.95 1o61A1 ASP 43 HB3 0.07 -0.04 0.00 -0.04 2.70 2.69 1o61A1 TYR 44 H 0.20 0.33 -0.31 -0.55 8.29 7.96 1o61A1 TYR 44 HA 0.08 0.08 0.50 -0.75 4.56 4.46 1o61A1 TYR 44 HB2 0.05 0.08 0.13 -0.04 3.06 3.28 1o61A1 TYR 44 HB3 0.02 -0.02 0.15 -0.04 2.98 3.09 1o61A1 TYR 44 HD2 0.00 0.01 -0.10 -0.04 7.15 7.03 1o61A1 TYR 44 HE2 0.05 -0.10 -0.01 -0.04 6.85 6.75 1o61A1 SER 45 H 0.17 0.66 0.04 -0.55 8.46 8.79 1o61A1 SER 45 HA 0.01 0.05 0.58 -0.75 4.49 4.37 1o61A1 SER 45 HB2 0.14 -0.05 -0.01 -0.04 3.95 3.98 1o61A1 SER 45 HB3 0.19 -0.06 0.06 -0.04 3.93 4.08 1o61A1 LYS 46 H 0.05 0.48 -0.24 -0.55 8.42 8.15 1o61A1 LYS 46 HA 0.01 0.13 0.27 -0.75 4.32 3.98 1o61A1 LYS 46 HB2 -0.01 0.16 0.28 -0.04 1.87 2.26 1o61A1 LYS 46 HB3 -0.01 -0.08 0.17 -0.04 1.79 1.83 1o61A1 LYS 46 HG2 0.01 0.04 -0.57 -0.04 1.46 0.90 1o61A1 LYS 46 HG3 0.00 -0.07 -0.06 -0.04 1.46 1.29 1o61A1 LYS 46 HD2 -0.00 -0.11 0.01 -0.04 1.69 1.55 1o61A1 LYS 46 HD3 0.01 0.16 -0.05 -0.04 1.68 1.76 1o61A1 LYS 46 HE2 -0.04 0.10 -0.00 -0.04 2.99 3.01 1o61A1 LYS 46 HE3 -0.02 -0.12 -0.00 -0.04 2.99 2.81 1o61A1 SER 47 H 0.04 -0.02 -0.24 -0.55 8.46 7.69 1o61A1 SER 47 HA -0.02 0.12 0.52 -0.75 4.49 4.36 1o61A1 SER 47 HB2 0.02 0.02 -0.08 -0.04 3.95 3.87 1o61A1 SER 47 HB3 0.04 -0.03 -0.06 -0.04 3.93 3.84 1o61A1 GLU 48 H -0.03 0.17 0.17 -0.55 8.60 8.37 1o61A1 GLU 48 HA -0.01 0.18 0.59 -0.75 4.29 4.30 1o61A1 GLU 48 HB2 -0.03 0.03 0.10 -0.04 2.09 2.14 1o61A1 GLU 48 HB3 -0.02 -0.04 0.12 -0.04 1.99 2.01 1o61A1 GLU 48 HG2 -0.02 0.06 -0.03 -0.04 2.34 2.31 1o61A1 GLU 48 HG3 -0.03 0.02 0.09 -0.04 2.34 2.39 1o61A1 ASN 49 H -0.01 0.14 -0.06 -0.55 8.53 8.05 1o61A1 ASN 49 HA -0.00 0.19 0.87 -0.75 4.76 5.06 1o61A1 ASN 49 HB2 -0.01 0.02 -0.03 -0.04 2.88 2.82 1o61A1 ASN 49 HB3 0.01 -0.02 -0.10 -0.04 2.79 2.64 1o61A1 ASN 49 HD21 -0.03 -0.01 -0.24 -0.04 7.03 6.70 1o61A1 ASN 49 HD22 -0.04 0.31 -0.30 -0.04 7.74 7.67 1o61A1 ALA 50 H 0.00 0.28 0.12 -0.55 8.40 8.26 1o61A1 ALA 50 HA 0.01 0.27 0.87 -0.75 4.34 4.73 1o61A1 ALA 50 HB3 -0.01 -0.01 -0.10 -0.04 1.41 1.24 1o61A1 LEU 51 H -0.00 0.56 0.24 -0.55 8.37 8.62 1o61A1 LEU 51 HA 0.01 0.14 0.89 -0.75 4.35 4.63 1o61A1 LEU 51 HB2 0.04 0.07 -0.12 -0.04 1.64 1.58 1o61A1 LEU 51 HB3 0.03 0.01 0.13 -0.04 1.64 1.77 1o61A1 LEU 51 HG 0.05 -0.08 -0.35 -0.04 1.64 1.22 1o61A1 LEU 51 HD13 0.05 0.01 -0.03 -0.04 0.93 0.92 1o61A1 LEU 51 HD23 0.07 0.03 -0.23 -0.04 0.89 0.72 1o61A1 ALA 52 H -0.00 0.20 0.13 -0.55 8.40 8.17 1o61A1 ALA 52 HA -0.04 0.16 0.79 -0.75 4.34 4.49 1o61A1 ALA 52 HB3 0.03 0.00 0.11 -0.04 1.41 1.51 1o61A1 LEU 53 H 0.05 0.71 0.42 -0.55 8.37 9.00 1o61A1 LEU 53 HA 0.07 0.24 1.01 -0.75 4.35 4.92 1o61A1 LEU 53 HB2 -0.01 -0.06 -0.05 -0.04 1.64 1.47 1o61A1 LEU 53 HB3 -0.03 -0.05 0.10 -0.04 1.64 1.63 1o61A1 LEU 53 HG 0.03 0.04 -0.55 -0.04 1.64 1.11 1o61A1 LEU 53 HD13 -0.02 -0.02 -0.19 -0.04 0.93 0.66 1o61A1 LEU 53 HD23 0.10 0.03 -0.23 -0.04 0.89 0.75 1o61A1 ASN 54 H 0.05 0.59 0.23 -0.55 8.53 8.86 1o61A1 ASN 54 HA 0.07 0.05 0.36 -0.75 4.76 4.49 1o61A1 ASN 54 HB2 0.04 -0.04 0.09 -0.04 2.88 2.93 1o61A1 ASN 54 HB3 0.06 -0.01 0.03 -0.04 2.79 2.83 1o61A1 ASN 54 HD21 0.14 0.09 -0.14 -0.04 7.03 7.08 1o61A1 ASN 54 HD22 0.21 0.00 0.10 -0.04 7.74 8.01 1o61A1 SER 55 H -0.04 0.23 -0.16 -0.55 8.46 7.94 1o61A1 SER 55 HA 0.06 0.15 0.26 -0.75 4.49 4.20 1o61A1 SER 55 HB2 0.03 -0.05 0.14 -0.04 3.95 4.03 1o61A1 SER 55 HB3 0.02 0.30 -0.22 -0.04 3.93 3.99 1o61A1 ALA 56 H 0.04 0.25 0.12 -0.55 8.40 8.26 1o61A1 ALA 56 HA -0.01 0.15 0.51 -0.75 4.34 4.23 1o61A1 ALA 56 HB3 0.01 0.04 -0.03 -0.04 1.41 1.39 1o61A1 THR 57 H 0.00 0.08 -0.11 -0.55 8.28 7.71 1o61A1 THR 57 HA -0.04 0.21 0.39 -0.75 4.39 4.19 1o61A1 THR 57 HB 0.01 -0.04 0.02 -0.04 4.32 4.26 1o61A1 THR 57 HG23 0.08 0.05 -0.13 -0.04 1.22 1.19 1o61A1 ALA 58 H -0.16 0.01 -0.39 -0.55 8.40 7.32 1o61A1 ALA 58 HA -0.45 0.14 0.35 -0.75 4.34 3.62 1o61A1 ALA 58 HB3 -0.94 0.03 0.02 -0.04 1.41 0.48 1o61A1 ALA 59 H -0.12 0.23 -0.39 -0.55 8.40 7.56 1o61A1 ALA 59 HA -0.08 0.07 0.34 -0.75 4.34 3.92 1o61A1 ALA 59 HB3 -0.05 0.02 -0.01 -0.04 1.41 1.34 1o61A1 LEU 60 H -0.07 0.52 -0.20 -0.55 8.37 8.07 1o61A1 LEU 60 HA -0.10 0.02 0.35 -0.75 4.35 3.87 1o61A1 LEU 60 HB2 -0.07 0.12 0.11 -0.04 1.64 1.75 1o61A1 LEU 60 HB3 -0.09 0.02 -0.06 -0.04 1.64 1.47 1o61A1 LEU 60 HG -0.07 0.04 0.01 -0.04 1.64 1.58 1o61A1 LEU 60 HD13 -0.08 0.02 -0.03 -0.04 0.93 0.80 1o61A1 LEU 60 HD23 -0.08 -0.01 -0.12 -0.04 0.89 0.63 1o61A1 HIS 61 H 0.02 0.45 -0.26 -0.55 8.41 8.07 1o61A1 HIS 61 HA -0.06 0.04 0.34 -0.75 4.63 4.20 1o61A1 HIS 61 HB2 0.07 0.01 0.05 -0.04 3.26 3.36 1o61A1 HIS 61 HB3 -0.08 0.08 0.10 -0.04 3.20 3.25 1o61A1 HIS 61 HD2 0.02 -0.01 -0.01 -0.04 6.97 6.92 1o61A1 HIS 61 HE1 0.05 0.03 -0.10 -0.04 7.75 7.68 1o61A1 LEU 62 H -0.09 0.51 -0.19 -0.55 8.37 8.06 1o61A1 LEU 62 HA -0.21 0.06 0.39 -0.75 4.35 3.84 1o61A1 LEU 62 HB2 -0.06 0.08 0.09 -0.04 1.64 1.70 1o61A1 LEU 62 HB3 -0.00 -0.04 -0.02 -0.04 1.64 1.53 1o61A1 LEU 62 HG -0.02 0.10 -0.00 -0.04 1.64 1.68 1o61A1 LEU 62 HD13 0.14 -0.02 -0.10 -0.04 0.93 0.91 1o61A1 LEU 62 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.68 1o61A1 ALA 63 H -0.18 0.50 -0.25 -0.55 8.40 7.92 1o61A1 ALA 63 HA -0.78 0.00 0.31 -0.75 4.34 3.12 1o61A1 ALA 63 HB3 -0.40 0.01 0.02 -0.04 1.41 1.00 1o61A1 LEU 64 H -0.14 0.58 -0.21 -0.55 8.37 8.05 1o61A1 LEU 64 HA -0.11 0.00 0.31 -0.75 4.35 3.79 1o61A1 LEU 64 HB2 -0.01 0.13 0.04 -0.04 1.64 1.76 1o61A1 LEU 64 HB3 -0.03 -0.00 -0.11 -0.04 1.64 1.46 1o61A1 LEU 64 HG -0.09 0.10 -0.06 -0.04 1.64 1.55 1o61A1 LEU 64 HD13 -0.08 -0.02 -0.30 -0.04 0.93 0.49 1o61A1 LEU 64 HD23 -0.08 -0.02 -0.15 -0.04 0.89 0.61 1o61A1 ARG 65 H -0.09 0.44 -0.24 -0.55 8.46 8.02 1o61A1 ARG 65 HA -0.02 0.16 0.43 -0.75 4.34 4.16 1o61A1 ARG 65 HB2 -0.10 0.02 0.06 -0.04 1.90 1.84 1o61A1 ARG 65 HB3 -0.17 -0.01 0.10 -0.04 1.80 1.68 1o61A1 ARG 65 HG2 -0.13 -0.02 -0.23 -0.04 1.67 1.25 1o61A1 ARG 65 HG3 -0.08 0.06 0.03 -0.04 1.67 1.64 1o61A1 ARG 65 HD2 -0.18 -0.00 -0.04 -0.04 3.22 2.96 1o61A1 ARG 65 HD3 -0.69 -0.06 -0.05 -0.04 3.22 2.37 1o61A1 VAL 66 H -0.08 0.66 -0.04 -0.55 8.24 8.23 1o61A1 VAL 66 HA 0.13 0.07 0.45 -0.75 4.13 4.03 1o61A1 VAL 66 HB 0.14 -0.09 0.07 -0.04 2.12 2.21 1o61A1 VAL 66 HG13 0.22 0.01 -0.03 -0.04 0.97 1.13 1o61A1 VAL 66 HG23 -0.16 0.07 -0.06 -0.04 0.95 0.75 1o61A1 ALA 67 H -0.09 0.32 -0.54 -0.55 8.40 7.55 1o61A1 ALA 67 HA 0.15 -0.01 0.49 -0.75 4.34 4.21 1o61A1 ALA 67 HB3 0.01 -0.00 0.04 -0.04 1.41 1.42 1o61A1 GLY 68 H 0.02 0.35 -0.51 -0.55 8.43 7.74 1o61A1 GLY 68 HA2 0.03 0.03 0.22 -0.51 4.01 3.79 1o61A1 GLY 68 HA3 0.03 0.10 0.65 -0.51 4.01 4.28 1o61A1 VAL 69 H -0.00 0.41 0.02 -0.55 8.24 8.13 1o61A1 VAL 69 HA 0.00 0.02 0.46 -0.75 4.13 3.86 1o61A1 VAL 69 HB -0.01 0.00 -0.06 -0.04 2.12 2.01 1o61A1 VAL 69 HG13 -0.01 -0.02 -0.25 -0.04 0.97 0.65 1o61A1 VAL 69 HG23 -0.02 -0.02 -0.11 -0.04 0.95 0.76 1o61A1 LYS 70 H 0.01 0.11 0.18 -0.55 8.42 8.16 1o61A1 LYS 70 HA 0.03 0.19 0.87 -0.75 4.32 4.66 1o61A1 LYS 70 HB2 0.02 0.05 -0.01 -0.04 1.87 1.89 1o61A1 LYS 70 HB3 0.03 -0.08 0.13 -0.04 1.79 1.83 1o61A1 LYS 70 HG2 0.02 0.20 -0.12 -0.04 1.46 1.52 1o61A1 LYS 70 HG3 0.02 -0.04 -0.02 -0.04 1.46 1.38 1o61A1 LYS 70 HD2 0.04 -0.07 -0.04 -0.04 1.69 1.57 1o61A1 LYS 70 HD3 0.03 0.18 -0.41 -0.04 1.68 1.45 1o61A1 LYS 70 HE2 0.03 0.15 -0.13 -0.04 2.99 3.00 1o61A1 LYS 70 HE3 0.03 -0.06 -0.05 -0.04 2.99 2.87 1o61A1 GLN 71 H 0.03 0.06 0.14 -0.55 8.47 8.15 1o61A1 GLN 71 HA 0.02 0.26 0.27 -0.75 4.36 4.16 1o61A1 GLN 71 HB2 0.03 0.05 0.15 -0.04 2.15 2.34 1o61A1 GLN 71 HB3 0.03 -0.10 0.15 -0.04 2.02 2.06 1o61A1 GLN 71 HG2 0.02 -0.06 -0.15 -0.04 2.40 2.17 1o61A1 GLN 71 HG3 0.02 0.20 0.15 -0.04 2.39 2.72 1o61A1 GLN 71 HE21 0.02 -0.06 0.01 -0.04 6.97 6.90 1o61A1 GLN 71 HE22 0.02 0.03 0.03 -0.04 7.69 7.73 1o61A1 ASP 72 H 0.01 0.76 0.42 -0.55 8.40 9.05 1o61A1 ASP 72 HA 0.00 0.01 0.38 -0.75 4.63 4.27 1o61A1 ASP 72 HB2 0.01 0.26 0.08 -0.04 2.71 3.01 1o61A1 ASP 72 HB3 0.00 -0.07 0.17 -0.04 2.70 2.76 1o61A1 ASP 73 H -0.00 0.47 -0.27 -0.55 8.40 8.05 1o61A1 ASP 73 HA -0.01 0.10 0.55 -0.75 4.63 4.53 1o61A1 ASP 73 HB2 -0.01 0.11 0.11 -0.04 2.71 2.88 1o61A1 ASP 73 HB3 -0.01 -0.03 0.05 -0.04 2.70 2.66 1o61A1 ILE 74 H -0.02 0.19 0.19 -0.55 8.25 8.06 1o61A1 ILE 74 HA -0.05 0.28 0.91 -0.75 4.18 4.57 1o61A1 ILE 74 HB -0.03 -0.02 0.01 -0.04 1.89 1.81 1o61A1 ILE 74 HG12 -0.02 0.01 -0.06 -0.04 1.49 1.38 1o61A1 ILE 74 HG13 -0.02 0.04 -0.08 -0.04 1.21 1.12 1o61A1 ILE 74 HG23 -0.05 0.00 -0.16 -0.04 0.93 0.68 1o61A1 ILE 74 HD13 -0.02 0.01 -0.14 -0.04 0.88 0.69 1o61A1 VAL 75 H -0.11 0.74 0.25 -0.55 8.24 8.57 1o61A1 VAL 75 HA -0.08 0.16 1.02 -0.75 4.13 4.48 1o61A1 VAL 75 HB -0.14 -0.04 -0.06 -0.04 2.12 1.84 1o61A1 VAL 75 HG13 -0.12 0.00 -0.26 -0.04 0.97 0.56 1o61A1 VAL 75 HG23 -0.07 0.00 -0.31 -0.04 0.95 0.53 1o61A1 LEU 76 H -0.10 0.61 0.35 -0.55 8.37 8.68 1o61A1 LEU 76 HA -0.17 0.20 0.73 -0.75 4.35 4.36 1o61A1 LEU 76 HB2 -0.09 -0.07 0.17 -0.04 1.64 1.61 1o61A1 LEU 76 HB3 -0.09 -0.07 0.05 -0.04 1.64 1.49 1o61A1 LEU 76 HG -0.08 0.05 0.01 -0.04 1.64 1.58 1o61A1 LEU 76 HD13 -0.07 -0.00 -0.09 -0.04 0.93 0.73 1o61A1 LEU 76 HD23 -0.09 0.01 -0.07 -0.04 0.89 0.70 1o61A1 ALA 77 H -0.20 0.63 0.41 -0.55 8.40 8.69 1o61A1 ALA 77 HA -0.12 0.20 0.75 -0.75 4.34 4.43 1o61A1 ALA 77 HB3 -0.27 0.01 -0.11 -0.04 1.41 1.00 1o61A1 SER 78 H -0.04 0.25 0.22 -0.55 8.46 8.35 1o61A1 SER 78 HA 0.06 0.13 0.64 -0.75 4.49 4.56 1o61A1 SER 78 HB2 -0.01 0.01 -0.02 -0.04 3.95 3.88 1o61A1 SER 78 HB3 0.07 0.02 0.07 -0.04 3.93 4.05 1o61A1 SER 79 H 0.17 0.48 0.23 -0.55 8.46 8.80 1o61A1 SER 79 HA 0.12 0.19 0.58 -0.75 4.49 4.63 1o61A1 SER 79 HB2 0.24 0.07 -0.19 -0.04 3.95 4.03 1o61A1 SER 79 HB3 0.24 -0.05 -0.08 -0.04 3.93 4.00 1o61A1 PHE 80 H 0.28 0.11 -0.02 -0.55 8.34 8.16 1o61A1 PHE 80 HA 0.09 0.09 0.47 -0.75 4.62 4.52 1o61A1 PHE 80 HB2 0.16 -0.19 0.10 -0.04 3.15 3.18 1o61A1 PHE 80 HB3 0.13 0.12 0.20 -0.04 3.06 3.47 1o61A1 PHE 80 HD2 0.20 0.09 0.02 -0.04 7.28 7.55 1o61A1 PHE 80 HE2 0.03 0.16 -0.03 -0.04 7.38 7.50 1o61A1 PHE 80 HZ 0.09 0.05 -0.09 -0.04 7.32 7.32 1o61A1 THR 81 H -0.13 0.44 0.04 -0.55 8.28 8.08 1o61A1 THR 81 HA -0.68 0.04 0.34 -0.75 4.39 3.34 1o61A1 THR 81 HB -0.16 0.08 -0.38 -0.04 4.32 3.82 1o61A1 THR 81 HG23 -0.13 0.03 -0.47 -0.04 1.22 0.61 1o61A1 PHE 82 H -0.68 0.11 0.09 -0.55 8.34 7.31 1o61A1 PHE 82 HA -0.84 0.21 0.69 -0.75 4.62 3.91 1o61A1 PHE 82 HB2 -2.29 0.08 0.03 -0.04 3.15 0.93 1o61A1 PHE 82 HB3 -0.71 -0.06 0.10 -0.04 3.06 2.34 1o61A1 PHE 82 HD2 -0.05 0.02 0.00 -0.04 7.28 7.20 1o61A1 PHE 82 HE2 0.10 0.08 -0.01 -0.04 7.38 7.52 1o61A1 PHE 82 HZ 0.08 0.14 -0.01 -0.04 7.32 7.48 1o61A1 ILE 83 H -0.49 0.27 0.13 -0.55 8.25 7.61 1o61A1 ILE 83 HA -0.17 0.10 0.28 -0.75 4.18 3.63 1o61A1 ILE 83 HB -0.15 0.08 0.10 -0.04 1.89 1.89 1o61A1 ILE 83 HG12 -0.12 -0.05 -0.05 -0.04 1.49 1.23 1o61A1 ILE 83 HG13 0.13 0.01 0.03 -0.04 1.21 1.34 1o61A1 ILE 83 HG23 -0.46 0.02 -0.05 -0.04 0.93 0.40 1o61A1 ILE 83 HD13 -0.18 0.03 -0.03 -0.04 0.88 0.66 1o61A1 ALA 84 H -1.52 0.07 -0.43 -0.55 8.40 5.98 1o61A1 ALA 84 HA -0.26 0.11 0.35 -0.75 4.34 3.79 1o61A1 ALA 84 HB3 0.01 0.00 0.00 -0.04 1.41 1.39 1o61A1 SER 85 H -0.23 0.49 -0.37 -0.55 8.46 7.81 1o61A1 SER 85 HA -0.10 0.07 0.44 -0.75 4.49 4.14 1o61A1 SER 85 HB2 -0.15 0.11 -0.03 -0.04 3.95 3.84 1o61A1 SER 85 HB3 -0.12 -0.01 -0.01 -0.04 3.93 3.75 1o61A1 VAL 86 H -0.13 0.29 -0.22 -0.55 8.24 7.63 1o61A1 VAL 86 HA -0.13 0.25 0.98 -0.75 4.13 4.48 1o61A1 VAL 86 HB -0.07 0.04 -0.00 -0.04 2.12 2.04 1o61A1 VAL 86 HG13 -0.03 -0.00 -0.21 -0.04 0.97 0.69 1o61A1 VAL 86 HG23 0.10 -0.01 -0.09 -0.04 0.95 0.91 1o61A1 ALA 87 H -0.17 0.36 0.00 -0.55 8.40 8.04 1o61A1 ALA 87 HA -0.15 0.05 0.36 -0.75 4.34 3.85 1o61A1 ALA 87 HB3 -0.22 0.02 0.01 -0.04 1.41 1.17 1o61A1 PRO 88 HA -1.16 0.04 0.32 -0.51 4.44 3.12 1o61A1 PRO 88 HB2 -0.19 0.08 -0.25 -0.04 2.28 1.88 1o61A1 PRO 88 HB3 -0.14 0.01 -0.14 -0.04 2.02 1.71 1o61A1 PRO 88 HG2 -0.14 0.02 -0.09 -0.04 2.03 1.77 1o61A1 PRO 88 HG3 -0.20 0.02 -0.05 -0.04 2.03 1.76 1o61A1 PRO 88 HD2 -0.23 0.11 -0.60 -0.04 3.68 2.92 1o61A1 PRO 88 HD3 -0.30 0.10 -0.09 -0.04 3.65 3.32 1o61A1 ILE 89 H -0.23 0.41 -0.49 -0.55 8.25 7.39 1o61A1 ILE 89 HA -0.10 0.05 0.28 -0.75 4.18 3.65 1o61A1 ILE 89 HB -0.10 0.14 0.02 -0.04 1.89 1.91 1o61A1 ILE 89 HG12 -0.13 -0.01 -0.13 -0.04 1.49 1.18 1o61A1 ILE 89 HG13 -0.15 -0.07 -0.05 -0.04 1.21 0.90 1o61A1 ILE 89 HG23 -0.10 0.03 -0.40 -0.04 0.93 0.42 1o61A1 ILE 89 HD13 -0.22 -0.00 -0.11 -0.04 0.88 0.50 1o61A1 CYS 90 H -0.15 0.23 -0.19 -0.55 8.50 7.84 1o61A1 CYS 90 HA 0.02 0.13 0.40 -0.75 4.58 4.37 1o61A1 CYS 90 HB2 -0.06 0.09 0.10 -0.04 2.97 3.06 1o61A1 CYS 90 HB3 0.04 -0.00 0.02 -0.04 2.97 2.99 1o61A1 TYR 91 H -0.31 0.30 -0.22 -0.55 8.29 7.50 1o61A1 TYR 91 HA -0.06 0.02 0.34 -0.75 4.56 4.12 1o61A1 TYR 91 HB2 -0.36 0.14 0.03 -0.04 3.06 2.82 1o61A1 TYR 91 HB3 -0.26 -0.02 -0.03 -0.04 2.98 2.63 1o61A1 TYR 91 HD2 -0.58 0.01 -0.09 -0.04 7.15 6.44 1o61A1 TYR 91 HE2 -0.11 -0.05 -0.14 -0.04 6.85 6.51 1o61A1 LEU 92 H 0.03 0.36 -0.38 -0.55 8.37 7.83 1o61A1 LEU 92 HA 0.12 0.12 0.58 -0.75 4.35 4.41 1o61A1 LEU 92 HB2 0.03 0.03 -0.10 -0.04 1.64 1.55 1o61A1 LEU 92 HB3 0.06 0.01 -0.12 -0.04 1.64 1.54 1o61A1 LEU 92 HG 0.13 0.01 -0.09 -0.04 1.64 1.65 1o61A1 LEU 92 HD13 0.06 0.03 -0.20 -0.04 0.93 0.78 1o61A1 LEU 92 HD23 0.21 0.01 -0.12 -0.04 0.89 0.96 1o61A1 LYS 93 H 0.04 0.30 -0.60 -0.55 8.42 7.61 1o61A1 LYS 93 HA 0.03 0.07 0.34 -0.75 4.32 4.01 1o61A1 LYS 93 HB2 0.04 0.13 -0.17 -0.04 1.87 1.83 1o61A1 LYS 93 HB3 0.03 -0.09 0.25 -0.04 1.79 1.93 1o61A1 LYS 93 HG2 0.03 -0.02 0.04 -0.04 1.46 1.47 1o61A1 LYS 93 HG3 0.05 0.12 -0.15 -0.04 1.46 1.44 1o61A1 LYS 93 HD2 0.03 0.01 -0.06 -0.04 1.69 1.62 1o61A1 LYS 93 HD3 0.02 -0.04 0.00 -0.04 1.68 1.62 1o61A1 LYS 93 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1o61A1 LYS 93 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 1o61A1 ALA 94 H -0.00 0.42 -0.16 -0.55 8.40 8.11 1o61A1 ALA 94 HA -0.00 -0.02 0.69 -0.75 4.34 4.25 1o61A1 ALA 94 HB3 -0.03 0.02 -0.10 -0.04 1.41 1.25 1o61A1 LYS 95 H -0.03 0.86 0.22 -0.55 8.42 8.91 1o61A1 LYS 95 HA -0.02 0.22 0.93 -0.75 4.32 4.70 1o61A1 LYS 95 HB2 -0.03 -0.04 0.03 -0.04 1.87 1.79 1o61A1 LYS 95 HB3 -0.02 0.01 -0.01 -0.04 1.79 1.73 1o61A1 LYS 95 HG2 -0.01 -0.01 -0.16 -0.04 1.46 1.24 1o61A1 LYS 95 HG3 -0.00 -0.01 -0.06 -0.04 1.46 1.35 1o61A1 LYS 95 HD2 0.02 -0.02 -0.08 -0.04 1.69 1.57 1o61A1 LYS 95 HD3 0.01 0.20 -0.49 -0.04 1.68 1.36 1o61A1 LYS 95 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.88 1o61A1 LYS 95 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 1o61A1 PRO 96 HA -0.33 0.35 0.73 -0.51 4.44 4.68 1o61A1 PRO 96 HB2 -1.31 -0.06 -0.10 -0.04 2.28 0.76 1o61A1 PRO 96 HB3 -0.40 -0.02 -0.02 -0.04 2.02 1.54 1o61A1 PRO 96 HG2 -0.08 0.00 0.08 -0.04 2.03 1.99 1o61A1 PRO 96 HG3 0.02 0.00 -0.01 -0.04 2.03 2.01 1o61A1 PRO 96 HD2 0.02 0.12 0.22 -0.04 3.68 3.99 1o61A1 PRO 96 HD3 -0.01 0.21 0.05 -0.04 3.65 3.86 1o61A1 VAL 97 H -0.42 0.49 0.27 -0.55 8.24 8.03 1o61A1 VAL 97 HA -0.13 0.29 0.87 -0.75 4.13 4.40 1o61A1 VAL 97 HB -0.11 -0.08 0.07 -0.04 2.12 1.95 1o61A1 VAL 97 HG13 0.10 -0.01 -0.18 -0.04 0.97 0.83 1o61A1 VAL 97 HG23 -0.05 0.03 -0.18 -0.04 0.95 0.71 1o61A1 PHE 98 H 0.08 0.63 0.25 -0.55 8.34 8.74 1o61A1 PHE 98 HA -0.05 0.33 0.86 -0.75 4.62 5.00 1o61A1 PHE 98 HB2 -0.01 0.00 0.04 -0.04 3.15 3.14 1o61A1 PHE 98 HB3 -0.01 -0.19 -0.11 -0.04 3.06 2.71 1o61A1 PHE 98 HD2 -0.14 0.14 -0.29 -0.04 7.28 6.95 1o61A1 PHE 98 HE2 -0.49 0.04 -0.14 -0.04 7.38 6.75 1o61A1 PHE 98 HZ -2.13 0.02 -0.13 -0.04 7.32 5.04 1o61A1 ILE 99 H 0.14 0.45 0.36 -0.55 8.25 8.65 1o61A1 ILE 99 HA 0.13 0.19 1.09 -0.75 4.18 4.84 1o61A1 ILE 99 HB 0.03 -0.09 0.12 -0.04 1.89 1.91 1o61A1 ILE 99 HG12 -0.00 0.09 -0.22 -0.04 1.49 1.32 1o61A1 ILE 99 HG13 0.01 0.05 -0.30 -0.04 1.21 0.92 1o61A1 ILE 99 HG23 0.01 0.04 -0.10 -0.04 0.93 0.84 1o61A1 ILE 99 HD13 -0.07 -0.01 -0.09 -0.04 0.88 0.68 1o61A1 ASP 100 H 0.07 0.64 0.33 -0.55 8.40 8.90 1o61A1 ASP 100 HA 0.11 -0.06 0.49 -0.75 4.63 4.41 1o61A1 ASP 100 HB2 -0.02 0.35 0.46 -0.04 2.71 3.45 1o61A1 ASP 100 HB3 0.01 0.09 0.09 -0.04 2.70 2.85 1o61A1 CYS 101 H 0.04 -0.06 0.18 -0.55 8.50 8.12 1o61A1 CYS 101 HA 0.10 0.20 0.79 -0.75 4.58 4.92 1o61A1 CYS 101 HB2 0.25 -0.01 -0.39 -0.04 2.97 2.78 1o61A1 CYS 101 HB3 0.22 -0.01 -0.19 -0.04 2.97 2.94 1o61A1 ASP 102 H 0.16 0.55 0.14 -0.55 8.40 8.69 1o61A1 ASP 102 HA 0.10 0.23 0.87 -0.75 4.63 5.08 1o61A1 ASP 102 HB2 0.09 -0.04 0.23 -0.04 2.71 2.95 1o61A1 ASP 102 HB3 0.07 -0.04 0.05 -0.04 2.70 2.74 1o61A1 GLU 103 H 0.13 0.20 0.15 -0.55 8.60 8.53 1o61A1 GLU 103 HA 0.29 0.13 0.36 -0.75 4.29 4.32 1o61A1 GLU 103 HB2 0.11 0.09 0.12 -0.04 2.09 2.37 1o61A1 GLU 103 HB3 0.16 0.02 0.13 -0.04 1.99 2.25 1o61A1 GLU 103 HG2 0.06 0.03 -0.22 -0.04 2.34 2.17 1o61A1 GLU 103 HG3 0.07 0.09 -0.03 -0.04 2.34 2.43 1o61A1 THR 104 H 0.11 -0.08 -0.46 -0.55 8.28 7.30 1o61A1 THR 104 HA -0.09 0.36 0.73 -0.75 4.39 4.63 1o61A1 THR 104 HB 0.06 0.17 0.08 -0.04 4.32 4.59 1o61A1 THR 104 HG23 0.05 -0.00 -0.05 -0.04 1.22 1.18 1o61A1 TYR 105 H 0.27 0.42 -0.22 -0.55 8.29 8.20 1o61A1 TYR 105 HA 0.28 0.03 0.24 -0.75 4.56 4.35 1o61A1 TYR 105 HB2 0.24 0.48 0.52 -0.04 3.06 4.27 1o61A1 TYR 105 HB3 0.50 -0.13 0.11 -0.04 2.98 3.41 1o61A1 TYR 105 HD2 0.03 0.00 -0.12 -0.04 7.15 7.01 1o61A1 TYR 105 HE2 -0.65 0.02 -0.10 -0.04 6.85 6.08 1o61A1 ASN 106 H 0.22 -0.06 -0.41 -0.55 8.53 7.73 1o61A1 ASN 106 HA 0.20 0.28 0.96 -0.75 4.76 5.44 1o61A1 ASN 106 HB2 0.10 -0.08 -0.05 -0.04 2.88 2.81 1o61A1 ASN 106 HB3 0.05 -0.02 0.14 -0.04 2.79 2.92 1o61A1 ASN 106 HD21 0.19 0.37 -0.47 -0.04 7.03 7.08 1o61A1 ASN 106 HD22 0.13 -0.04 -0.64 -0.04 7.74 7.16 1o61A1 ILE 107 H 0.05 0.16 0.15 -0.55 8.25 8.06 1o61A1 ILE 107 HA 0.07 0.21 0.37 -0.75 4.18 4.07 1o61A1 ILE 107 HB -0.02 -0.06 0.07 -0.04 1.89 1.84 1o61A1 ILE 107 HG12 0.04 0.12 0.08 -0.04 1.49 1.69 1o61A1 ILE 107 HG13 0.01 -0.10 0.16 -0.04 1.21 1.24 1o61A1 ILE 107 HG23 -0.01 0.02 -0.27 -0.04 0.93 0.62 1o61A1 ILE 107 HD13 -0.04 0.01 -0.14 -0.04 0.88 0.67 1o61A1 ASP 108 H 0.04 0.52 0.25 -0.55 8.40 8.67 1o61A1 ASP 108 HA 0.04 0.03 0.58 -0.75 4.63 4.52 1o61A1 ASP 108 HB2 0.04 0.07 -0.29 -0.04 2.71 2.49 1o61A1 ASP 108 HB3 0.03 0.03 0.01 -0.04 2.70 2.72 1o61A1 VAL 109 H 0.01 0.16 0.18 -0.55 8.24 8.04 1o61A1 VAL 109 HA -0.02 0.12 0.34 -0.75 4.13 3.82 1o61A1 VAL 109 HB 0.01 -0.02 0.13 -0.04 2.12 2.19 1o61A1 VAL 109 HG13 -0.01 0.04 -0.14 -0.04 0.97 0.82 1o61A1 VAL 109 HG23 0.00 0.01 0.07 -0.04 0.95 0.99 1o61A1 ASP 110 H 0.00 0.07 -0.08 -0.55 8.40 7.85 1o61A1 ASP 110 HA -0.01 0.15 0.37 -0.75 4.63 4.38 1o61A1 ASP 110 HB2 0.01 -0.09 0.06 -0.04 2.71 2.64 1o61A1 ASP 110 HB3 -0.00 0.11 -0.05 -0.04 2.70 2.72 1o61A1 LEU 111 H -0.01 0.02 -0.31 -0.55 8.37 7.53 1o61A1 LEU 111 HA -0.05 0.12 0.37 -0.75 4.35 4.04 1o61A1 LEU 111 HB2 0.00 0.05 0.02 -0.04 1.64 1.67 1o61A1 LEU 111 HB3 0.01 0.02 -0.03 -0.04 1.64 1.61 1o61A1 LEU 111 HG 0.02 -0.07 -0.06 -0.04 1.64 1.49 1o61A1 LEU 111 HD13 0.04 0.01 -0.25 -0.04 0.93 0.69 1o61A1 LEU 111 HD23 0.06 0.04 -0.12 -0.04 0.89 0.83 1o61A1 LEU 112 H -0.05 0.37 -0.28 -0.55 8.37 7.87 1o61A1 LEU 112 HA -0.12 0.03 0.37 -0.75 4.35 3.88 1o61A1 LEU 112 HB2 -0.05 -0.05 -0.02 -0.04 1.64 1.47 1o61A1 LEU 112 HB3 -0.05 0.09 0.10 -0.04 1.64 1.74 1o61A1 LEU 112 HG -0.06 0.08 -0.30 -0.04 1.64 1.31 1o61A1 LEU 112 HD13 -0.07 -0.01 -0.07 -0.04 0.93 0.74 1o61A1 LEU 112 HD23 -0.05 -0.02 -0.12 -0.04 0.89 0.66 1o61A1 LYS 113 H -0.07 0.47 -0.14 -0.55 8.42 8.14 1o61A1 LYS 113 HA -0.07 0.07 0.38 -0.75 4.32 3.95 1o61A1 LYS 113 HB2 -0.04 0.08 0.12 -0.04 1.87 1.98 1o61A1 LYS 113 HB3 -0.04 0.02 0.01 -0.04 1.79 1.74 1o61A1 LYS 113 HG2 -0.03 -0.00 -0.01 -0.04 1.46 1.37 1o61A1 LYS 113 HG3 -0.04 0.22 0.09 -0.04 1.46 1.70 1o61A1 LYS 113 HD2 -0.01 -0.11 -0.10 -0.04 1.69 1.42 1o61A1 LYS 113 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.55 1o61A1 LYS 113 HE2 -0.02 0.05 -0.03 -0.04 2.99 2.95 1o61A1 LYS 113 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.92 1o61A1 LEU 114 H -0.11 0.41 -0.19 -0.55 8.37 7.93 1o61A1 LEU 114 HA -0.09 0.05 0.36 -0.75 4.35 3.92 1o61A1 LEU 114 HB2 -0.06 0.02 0.07 -0.04 1.64 1.64 1o61A1 LEU 114 HB3 -0.19 0.02 0.12 -0.04 1.64 1.55 1o61A1 LEU 114 HG -0.01 0.01 -0.23 -0.04 1.64 1.37 1o61A1 LEU 114 HD13 0.02 0.00 -0.01 -0.04 0.93 0.90 1o61A1 LEU 114 HD23 0.12 -0.02 -0.10 -0.04 0.89 0.85 1o61A1 ALA 115 H -0.45 0.57 -0.17 -0.55 8.40 7.80 1o61A1 ALA 115 HA -0.93 0.00 0.32 -0.75 4.34 2.99 1o61A1 ALA 115 HB3 -0.53 -0.00 0.03 -0.04 1.41 0.86 1o61A1 ILE 116 H -0.17 0.47 -0.19 -0.55 8.25 7.81 1o61A1 ILE 116 HA -0.08 0.04 0.41 -0.75 4.18 3.81 1o61A1 ILE 116 HB -0.07 0.05 0.11 -0.04 1.89 1.93 1o61A1 ILE 116 HG12 -0.07 -0.00 -0.01 -0.04 1.49 1.36 1o61A1 ILE 116 HG13 -0.10 0.09 0.05 -0.04 1.21 1.21 1o61A1 ILE 116 HG23 -0.04 0.01 -0.11 -0.04 0.93 0.75 1o61A1 ILE 116 HD13 -0.05 -0.04 -0.14 -0.04 0.88 0.61 1o61A1 LYS 117 H -0.09 0.45 -0.20 -0.55 8.42 8.02 1o61A1 LYS 117 HA -0.03 0.05 0.40 -0.75 4.32 3.99 1o61A1 LYS 117 HB2 -0.04 -0.03 0.08 -0.04 1.87 1.84 1o61A1 LYS 117 HB3 -0.05 0.07 0.14 -0.04 1.79 1.91 1o61A1 LYS 117 HG2 -0.01 0.02 -0.22 -0.04 1.46 1.21 1o61A1 LYS 117 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 1o61A1 LYS 117 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.57 1o61A1 LYS 117 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.54 1o61A1 LYS 117 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.93 1o61A1 LYS 117 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.90 1o61A1 GLU 118 H -0.05 0.39 -0.23 -0.55 8.60 8.17 1o61A1 GLU 118 HA 0.02 0.13 0.64 -0.75 4.29 4.33 1o61A1 GLU 118 HB2 0.14 -0.00 0.00 -0.04 2.09 2.19 1o61A1 GLU 118 HB3 0.09 -0.08 0.09 -0.04 1.99 2.04 1o61A1 GLU 118 HG2 0.03 -0.02 -0.11 -0.04 2.34 2.20 1o61A1 GLU 118 HG3 0.01 0.33 0.05 -0.04 2.34 2.69 1o61A1 CYS 119 H -0.01 0.30 -0.37 -0.55 8.50 7.87 1o61A1 CYS 119 HA 0.03 -0.11 0.49 -0.75 4.58 4.23 1o61A1 CYS 119 HB2 -0.02 0.14 0.14 -0.04 2.97 3.19 1o61A1 CYS 119 HB3 -0.01 0.31 -0.04 -0.04 2.97 3.19 1o61A1 GLU 120 H 0.02 0.07 0.22 -0.55 8.60 8.36 1o61A1 GLU 120 HA 0.01 0.08 0.39 -0.75 4.29 4.02 1o61A1 LYS 121 H 0.00 0.05 -0.14 -0.55 8.42 7.78 1o61A1 LYS 121 HA -0.00 0.15 0.82 -0.75 4.32 4.52 1o61A1 LYS 121 HB2 -0.00 -0.03 -0.03 -0.04 1.87 1.77 1o61A1 LYS 121 HB3 -0.00 -0.05 0.03 -0.04 1.79 1.72 1o61A1 LYS 121 HG2 -0.01 0.13 -0.15 -0.04 1.46 1.39 1o61A1 LYS 121 HG3 -0.00 -0.01 0.06 -0.04 1.46 1.46 1o61A1 LYS 121 HD2 -0.00 -0.03 0.00 -0.04 1.69 1.62 1o61A1 LYS 121 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.63 1o61A1 LYS 121 HE2 -0.00 -0.05 0.04 -0.04 2.99 2.94 1o61A1 LYS 121 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 1o61A1 LYS 122 H -0.01 0.10 0.09 -0.55 8.42 8.04 1o61A1 LYS 122 HA -0.02 0.16 0.45 -0.75 4.32 4.16 1o61A1 PRO 123 HA -0.03 0.01 0.54 -0.51 4.44 4.44 1o61A1 PRO 123 HB2 -0.05 -0.03 -0.03 -0.04 2.28 2.13 1o61A1 PRO 123 HB3 -0.05 -0.05 0.01 -0.04 2.02 1.89 1o61A1 PRO 123 HG2 -0.04 0.06 0.05 -0.04 2.03 2.07 1o61A1 PRO 123 HG3 -0.05 -0.05 0.03 -0.04 2.03 1.91 1o61A1 PRO 123 HD2 -0.03 0.13 0.23 -0.04 3.68 3.97 1o61A1 PRO 123 HD3 -0.03 0.18 0.22 -0.04 3.65 3.98 1o61A1 LYS 124 H -0.03 0.49 0.42 -0.55 8.42 8.75 1o61A1 LYS 124 HA -0.01 0.19 0.65 -0.75 4.32 4.40 1o61A1 LYS 124 HB2 -0.02 0.01 0.16 -0.04 1.87 1.98 1o61A1 LYS 124 HB3 -0.01 -0.03 -0.03 -0.04 1.79 1.68 1o61A1 LYS 124 HG2 -0.00 0.09 0.07 -0.04 1.46 1.57 1o61A1 LYS 124 HG3 -0.01 -0.10 0.12 -0.04 1.46 1.43 1o61A1 LYS 124 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 1o61A1 LYS 124 HD3 0.00 -0.08 -0.05 -0.04 1.68 1.51 1o61A1 LYS 124 HE2 0.01 -0.07 -0.04 -0.04 2.99 2.85 1o61A1 LYS 124 HE3 0.01 0.00 0.05 -0.04 2.99 3.01 1o61A1 ALA 125 H -0.04 0.25 0.20 -0.55 8.40 8.27 1o61A1 ALA 125 HA -0.01 0.12 0.63 -0.75 4.34 4.33 1o61A1 ALA 125 HB3 -0.02 0.01 -0.07 -0.04 1.41 1.29 1o61A1 LEU 126 H -0.03 0.67 0.28 -0.55 8.37 8.74 1o61A1 LEU 126 HA -0.08 0.24 0.88 -0.75 4.35 4.64 1o61A1 LEU 126 HB2 -0.06 0.07 -0.13 -0.04 1.64 1.48 1o61A1 LEU 126 HB3 -0.04 0.01 -0.02 -0.04 1.64 1.55 1o61A1 LEU 126 HG -0.07 -0.12 -0.53 -0.04 1.64 0.88 1o61A1 LEU 126 HD13 -0.08 0.02 -0.30 -0.04 0.93 0.53 1o61A1 LEU 126 HD23 -0.06 -0.01 -0.17 -0.04 0.89 0.61 1o61A1 ILE 127 H -0.10 0.78 0.23 -0.55 8.25 8.60 1o61A1 ILE 127 HA -0.07 0.29 0.97 -0.75 4.18 4.61 1o61A1 ILE 127 HB -0.11 -0.03 0.22 -0.04 1.89 1.92 1o61A1 ILE 127 HG12 -0.08 0.00 -0.09 -0.04 1.49 1.28 1o61A1 ILE 127 HG13 -0.10 0.03 -0.18 -0.04 1.21 0.92 1o61A1 ILE 127 HG23 -0.10 0.01 -0.12 -0.04 0.93 0.68 1o61A1 ILE 127 HD13 -0.12 0.02 -0.06 -0.04 0.88 0.69 1o61A1 LEU 128 H -0.10 0.67 0.22 -0.55 8.37 8.62 1o61A1 LEU 128 HA -0.12 0.06 0.83 -0.75 4.35 4.36 1o61A1 LEU 128 HB2 -0.12 0.06 -0.09 -0.04 1.64 1.44 1o61A1 LEU 128 HB3 -0.17 0.01 0.06 -0.04 1.64 1.51 1o61A1 LEU 128 HG -0.51 -0.01 -0.45 -0.04 1.64 0.62 1o61A1 LEU 128 HD13 -0.12 -0.02 -0.01 -0.04 0.93 0.74 1o61A1 LEU 128 HD23 -0.17 -0.02 -0.15 -0.04 0.89 0.51 1o61A1 THR 129 H -0.12 0.13 0.22 -0.55 8.28 7.96 1o61A1 THR 129 HA -0.16 0.25 0.87 -0.75 4.39 4.59 1o61A1 THR 129 HB -0.09 0.01 0.15 -0.04 4.32 4.35 1o61A1 THR 129 HG23 -0.14 -0.02 -0.17 -0.04 1.22 0.84 1o61A1 HIS 130 H -0.03 0.48 0.16 -0.55 8.41 8.48 1o61A1 HIS 130 HA 0.03 0.15 0.69 -0.75 4.63 4.74 1o61A1 HIS 130 HB2 0.00 -0.11 0.16 -0.04 3.26 3.28 1o61A1 HIS 130 HB3 0.03 0.23 -0.12 -0.04 3.20 3.30 1o61A1 HIS 130 HD2 -0.02 -0.02 -0.22 -0.04 6.97 6.67 1o61A1 HIS 130 HE1 -0.21 -0.04 -0.05 -0.04 7.75 7.41 1o61A1 LEU 131 H 0.13 0.24 -0.19 -0.55 8.37 8.00 1o61A1 LEU 131 HA -0.04 -0.08 0.34 -0.75 4.35 3.81 1o61A1 LEU 131 HB2 0.13 0.09 0.02 -0.04 1.64 1.84 1o61A1 LEU 131 HB3 0.36 0.07 -0.04 -0.04 1.64 1.99 1o61A1 LEU 131 HG -0.57 -0.00 -0.10 -0.04 1.64 0.93 1o61A1 LEU 131 HD13 -0.45 0.00 -0.04 -0.04 0.93 0.40 1o61A1 LEU 131 HD23 -0.18 0.04 -0.08 -0.04 0.89 0.62 1o61A1 TYR 132 H -0.13 0.08 0.13 -0.55 8.29 7.82 1o61A1 TYR 132 HA 0.21 0.02 0.30 -0.75 4.56 4.34 1o61A1 TYR 132 HB2 0.29 0.15 -0.07 -0.04 3.06 3.39 1o61A1 TYR 132 HB3 0.18 0.14 0.20 -0.04 2.98 3.46 1o61A1 TYR 132 HD2 0.10 0.04 -0.14 -0.04 7.15 7.11 1o61A1 TYR 132 HE2 -0.23 0.02 -0.09 -0.04 6.85 6.51 1o61A1 GLY 133 H 0.17 0.23 -0.54 -0.55 8.43 7.74 1o61A1 GLY 133 HA2 0.11 -0.01 0.18 -0.51 4.01 3.78 1o61A1 GLY 133 HA3 0.18 -0.00 0.59 -0.51 4.01 4.26 1o61A1 ASN 134 H 0.23 0.56 -0.47 -0.55 8.53 8.31 1o61A1 ASN 134 HA 0.08 -0.05 0.48 -0.75 4.76 4.52 1o61A1 ASN 134 HB2 0.21 0.10 0.06 -0.04 2.88 3.21 1o61A1 ASN 134 HB3 0.08 -0.01 0.02 -0.04 2.79 2.84 1o61A1 ASN 134 HD21 -0.17 0.01 -0.05 -0.04 7.03 6.79 1o61A1 ASN 134 HD22 -0.15 0.22 -0.02 -0.04 7.74 7.75 1o61A1 ALA 135 H 0.07 0.08 0.17 -0.55 8.40 8.17 1o61A1 ALA 135 HA -0.01 0.03 0.52 -0.75 4.34 4.13 1o61A1 ALA 135 HB3 0.08 0.02 0.05 -0.04 1.41 1.51 1o61A1 ALA 136 H 0.18 0.07 0.11 -0.55 8.40 8.22 1o61A1 ALA 136 HA 0.06 0.10 0.53 -0.75 4.34 4.27 1o61A1 ALA 136 HB3 -0.02 0.02 -0.01 -0.04 1.41 1.36 1o61A1 LYS 137 H -0.02 0.18 0.04 -0.55 8.42 8.07 1o61A1 LYS 137 HA 0.02 0.17 0.56 -0.75 4.32 4.31 1o61A1 LYS 137 HB2 -0.01 -0.01 0.23 -0.04 1.87 2.04 1o61A1 LYS 137 HB3 0.03 0.01 0.13 -0.04 1.79 1.92 1o61A1 LYS 137 HG2 0.07 0.10 0.01 -0.04 1.46 1.60 1o61A1 LYS 137 HG3 0.04 -0.05 0.05 -0.04 1.46 1.46 1o61A1 LYS 137 HD2 0.03 -0.08 0.09 -0.04 1.69 1.69 1o61A1 LYS 137 HD3 0.04 0.06 0.05 -0.04 1.68 1.80 1o61A1 LYS 137 HE2 0.06 0.09 0.01 -0.04 2.99 3.11 1o61A1 LYS 137 HE3 0.06 -0.09 0.02 -0.04 2.99 2.94 1o61A1 MET 138 H -0.82 0.50 0.05 -0.55 8.47 7.65 1o61A1 MET 138 HA -0.35 -0.00 0.23 -0.75 4.52 3.65 1o61A1 MET 138 HB2 -1.88 0.06 0.05 -0.04 2.15 0.34 1o61A1 MET 138 HB3 -0.95 0.07 -0.06 -0.04 2.03 1.04 1o61A1 MET 138 HG2 -1.14 0.20 0.02 -0.04 2.63 1.67 1o61A1 MET 138 HG3 -1.60 0.05 -0.02 -0.04 2.56 0.95 1o61A1 MET 138 HE3 -0.28 0.01 -0.09 -0.04 2.10 1.71 1o61A1 ASP 139 H -0.01 0.14 -0.09 -0.55 8.40 7.89 1o61A1 ASP 139 HA 0.08 0.14 0.38 -0.75 4.63 4.47 1o61A1 ASP 139 HB2 0.15 -0.07 0.07 -0.04 2.71 2.81 1o61A1 ASP 139 HB3 0.09 0.08 -0.03 -0.04 2.70 2.80 1o61A1 GLU 140 H 0.00 0.07 -0.27 -0.55 8.60 7.86 1o61A1 GLU 140 HA 0.01 0.14 0.44 -0.75 4.29 4.12 1o61A1 GLU 140 HB2 -0.01 0.03 0.11 -0.04 2.09 2.18 1o61A1 GLU 140 HB3 -0.00 0.02 -0.00 -0.04 1.99 1.97 1o61A1 GLU 140 HG2 0.02 0.02 0.01 -0.04 2.34 2.35 1o61A1 GLU 140 HG3 0.03 0.06 -0.02 -0.04 2.34 2.36 1o61A1 ILE 141 H -0.06 0.43 -0.03 -0.55 8.25 8.04 1o61A1 ILE 141 HA -0.04 0.05 0.33 -0.75 4.18 3.77 1o61A1 ILE 141 HB -0.11 -0.01 -0.04 -0.04 1.89 1.70 1o61A1 ILE 141 HG12 -0.05 0.01 -0.08 -0.04 1.49 1.33 1o61A1 ILE 141 HG13 -0.06 0.09 0.02 -0.04 1.21 1.23 1o61A1 ILE 141 HG23 -0.06 0.00 -0.21 -0.04 0.93 0.62 1o61A1 ILE 141 HD13 -0.07 -0.02 -0.15 -0.04 0.88 0.59 1o61A1 VAL 142 H -0.05 0.73 -0.14 -0.55 8.24 8.24 1o61A1 VAL 142 HA 0.00 0.01 0.38 -0.75 4.13 3.77 1o61A1 VAL 142 HB 0.04 0.09 0.10 -0.04 2.12 2.32 1o61A1 VAL 142 HG13 0.06 0.01 -0.10 -0.04 0.97 0.90 1o61A1 VAL 142 HG23 0.09 -0.01 -0.03 -0.04 0.95 0.95 1o61A1 GLU 143 H 0.01 0.39 -0.24 -0.55 8.60 8.21 1o61A1 GLU 143 HA 0.01 0.04 0.42 -0.75 4.29 4.01 1o61A1 GLU 143 HB2 0.02 0.05 0.15 -0.04 2.09 2.27 1o61A1 GLU 143 HB3 0.01 0.06 0.16 -0.04 1.99 2.18 1o61A1 GLU 143 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.29 1o61A1 GLU 143 HG3 0.00 0.00 -0.16 -0.04 2.34 2.14 1o61A1 ILE 144 H -0.01 0.54 -0.09 -0.55 8.25 8.14 1o61A1 ILE 144 HA -0.01 0.04 0.37 -0.75 4.18 3.82 1o61A1 ILE 144 HB -0.03 0.02 0.08 -0.04 1.89 1.92 1o61A1 ILE 144 HG12 -0.02 0.01 -0.01 -0.04 1.49 1.43 1o61A1 ILE 144 HG13 -0.01 0.16 0.04 -0.04 1.21 1.36 1o61A1 ILE 144 HG23 -0.03 -0.00 -0.21 -0.04 0.93 0.64 1o61A1 ILE 144 HD13 -0.03 -0.05 -0.11 -0.04 0.88 0.65 1o61A1 CYS 145 H -0.02 0.45 -0.27 -0.55 8.50 8.11 1o61A1 CYS 145 HA -0.02 0.05 0.35 -0.75 4.58 4.20 1o61A1 CYS 145 HB2 -0.01 0.08 0.14 -0.04 2.97 3.14 1o61A1 CYS 145 HB3 -0.01 0.26 0.01 -0.04 2.97 3.19 1o61A1 LYS 146 H -0.00 0.47 -0.11 -0.55 8.42 8.22 1o61A1 LYS 146 HA -0.00 0.03 0.48 -0.75 4.32 4.07 1o61A1 LYS 146 HB2 0.00 0.02 0.14 -0.04 1.87 1.99 1o61A1 LYS 146 HB3 0.00 0.05 0.20 -0.04 1.79 2.00 1o61A1 LYS 146 HG2 -0.00 0.03 -0.20 -0.04 1.46 1.25 1o61A1 LYS 146 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.43 1o61A1 LYS 146 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.63 1o61A1 LYS 146 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 1o61A1 LYS 146 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1o61A1 LYS 146 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1o61A1 GLU 147 H -0.00 0.64 -0.04 -0.55 8.60 8.65 1o61A1 GLU 147 HA -0.00 0.02 0.39 -0.75 4.29 3.94 1o61A1 ASN 148 H -0.01 0.23 -0.58 -0.55 8.53 7.63 1o61A1 ASN 148 HA -0.01 0.17 0.85 -0.75 4.76 5.02 1o61A1 ASN 148 HB2 -0.02 0.06 0.03 -0.04 2.88 2.91 1o61A1 ASN 148 HB3 -0.02 0.00 0.09 -0.04 2.79 2.81 1o61A1 ASN 148 HD21 -0.02 -0.13 -0.07 -0.04 7.03 6.77 1o61A1 ASN 148 HD22 -0.02 0.51 0.06 -0.04 7.74 8.25 1o61A1 ASP 149 H -0.01 0.32 -0.30 -0.55 8.40 7.86 1o61A1 ASP 149 HA -0.00 -0.02 0.34 -0.75 4.63 4.19 1o61A1 ASP 149 HB2 -0.00 -0.03 -0.10 -0.04 2.71 2.53 1o61A1 ASP 149 HB3 -0.00 0.14 0.09 -0.04 2.70 2.88 1o61A1 ILE 150 H -0.01 0.63 0.02 -0.55 8.25 8.34 1o61A1 ILE 150 HA -0.01 0.36 0.81 -0.75 4.18 4.58 1o61A1 ILE 150 HB -0.02 -0.17 -0.02 -0.04 1.89 1.64 1o61A1 ILE 150 HG12 -0.02 0.35 -0.18 -0.04 1.49 1.60 1o61A1 ILE 150 HG13 -0.02 0.10 -0.46 -0.04 1.21 0.79 1o61A1 ILE 150 HG23 -0.03 -0.03 -0.47 -0.04 0.93 0.37 1o61A1 ILE 150 HD13 -0.04 -0.06 -0.14 -0.04 0.88 0.61 1o61A1 VAL 151 H 0.01 0.63 0.22 -0.55 8.24 8.55 1o61A1 VAL 151 HA 0.03 0.01 0.53 -0.75 4.13 3.95 1o61A1 VAL 151 HB 0.05 0.01 0.22 -0.04 2.12 2.36 1o61A1 VAL 151 HG13 0.18 -0.04 -0.15 -0.04 0.97 0.92 1o61A1 VAL 151 HG23 0.05 0.07 0.09 -0.04 0.95 1.13 1o61A1 LEU 152 H 0.02 0.13 0.26 -0.55 8.37 8.24 1o61A1 LEU 152 HA 0.00 0.18 0.83 -0.75 4.35 4.61 1o61A1 LEU 152 HB2 0.00 0.13 0.04 -0.04 1.64 1.77 1o61A1 LEU 152 HB3 0.02 -0.07 0.24 -0.04 1.64 1.79 1o61A1 LEU 152 HG 0.02 -0.11 -0.31 -0.04 1.64 1.20 1o61A1 LEU 152 HD13 -0.04 0.02 -0.11 -0.04 0.93 0.76 1o61A1 LEU 152 HD23 0.02 0.02 -0.22 -0.04 0.89 0.67 1o61A1 ILE 153 H -0.00 0.77 0.36 -0.55 8.25 8.83 1o61A1 ILE 153 HA 0.10 0.20 0.96 -0.75 4.18 4.69 1o61A1 ILE 153 HB -0.03 0.02 0.13 -0.04 1.89 1.97 1o61A1 ILE 153 HG12 0.18 0.00 -0.19 -0.04 1.49 1.44 1o61A1 ILE 153 HG13 0.08 0.01 -0.41 -0.04 1.21 0.84 1o61A1 ILE 153 HG23 -0.02 -0.02 -0.24 -0.04 0.93 0.60 1o61A1 ILE 153 HD13 -0.08 0.02 -0.23 -0.04 0.88 0.54 1o61A1 GLU 154 H 0.03 0.72 0.31 -0.55 8.60 9.11 1o61A1 GLU 154 HA -0.08 0.15 0.90 -0.75 4.29 4.51 1o61A1 GLU 154 HB2 0.04 0.04 0.30 -0.04 2.09 2.42 1o61A1 GLU 154 HB3 0.13 -0.02 -0.03 -0.04 1.99 2.03 1o61A1 GLU 154 HG2 0.05 0.04 -0.06 -0.04 2.34 2.33 1o61A1 GLU 154 HG3 0.06 0.07 -0.06 -0.04 2.34 2.37 1o61A1 ASP 155 H -0.13 0.95 0.27 -0.55 8.40 8.95 1o61A1 ASP 155 HA -0.07 0.12 0.73 -0.75 4.63 4.65 1o61A1 ASP 155 HB2 -0.09 0.13 -0.03 -0.04 2.71 2.67 1o61A1 ASP 155 HB3 -0.12 0.01 -0.01 -0.04 2.70 2.54 1o61A1 ALA 156 H -0.05 0.49 0.13 -0.55 8.40 8.43 1o61A1 ALA 156 HA 0.15 0.09 0.82 -0.75 4.34 4.65 1o61A1 ALA 156 HB3 0.12 0.03 -0.05 -0.04 1.41 1.47 1o61A1 ALA 157 H -0.02 0.08 -0.40 -0.55 8.40 7.51 1o61A1 ALA 157 HA -0.04 -0.05 0.32 -0.75 4.34 3.81 1o61A1 ALA 157 HB3 -0.04 0.00 -0.04 -0.04 1.41 1.30 1o61A1 GLU 158 H -0.03 0.09 -0.27 -0.55 8.60 7.84 1o61A1 GLU 158 HA -0.24 0.28 0.87 -0.75 4.29 4.45 1o61A1 ALA 159 H -0.04 0.50 -0.36 -0.55 8.40 7.96 1o61A1 ALA 159 HA -0.02 0.21 0.95 -0.75 4.34 4.73 1o61A1 ALA 159 HB3 0.04 0.00 0.07 -0.04 1.41 1.48 1o61A1 LEU 160 H -0.33 0.13 -0.12 -0.55 8.37 7.50 1o61A1 LEU 160 HA -0.46 0.07 0.56 -0.75 4.35 3.77 1o61A1 LEU 160 HB2 -0.67 -0.03 0.14 -0.04 1.64 1.04 1o61A1 LEU 160 HB3 -0.64 0.03 0.14 -0.04 1.64 1.13 1o61A1 LEU 160 HG -0.50 0.04 -0.22 -0.04 1.64 0.91 1o61A1 LEU 160 HD13 -0.96 -0.01 0.02 -0.04 0.93 -0.07 1o61A1 LEU 160 HD23 -0.43 -0.00 -0.04 -0.04 0.89 0.37 1o61A1 GLY 161 H -0.12 0.20 0.24 -0.55 8.43 8.20 1o61A1 GLY 161 HA2 0.41 0.01 0.29 -0.51 4.01 4.21 1o61A1 GLY 161 HA3 0.10 0.18 0.76 -0.51 4.01 4.53 1o61A1 SER 162 H -0.06 0.44 0.00 -0.55 8.46 8.30 1o61A1 SER 162 HA 0.18 0.37 0.91 -0.75 4.49 5.20 1o61A1 SER 162 HB2 -0.05 0.06 0.24 -0.04 3.95 4.17 1o61A1 SER 162 HB3 0.01 -0.04 0.13 -0.04 3.93 3.99 1o61A1 PHE 163 H 0.27 0.61 0.37 -0.55 8.34 9.04 1o61A1 PHE 163 HA 0.12 0.20 0.96 -0.75 4.62 5.15 1o61A1 PHE 163 HB2 0.04 -0.02 -0.04 -0.04 3.15 3.10 1o61A1 PHE 163 HB3 0.06 -0.12 -0.24 -0.04 3.06 2.73 1o61A1 PHE 163 HD2 0.04 0.01 -0.68 -0.04 7.28 6.62 1o61A1 PHE 163 HE2 -0.01 0.06 -0.13 -0.04 7.38 7.25 1o61A1 PHE 163 HZ -0.57 0.12 -0.06 -0.04 7.32 6.76 1o61A1 TYR 164 H 0.42 0.93 0.21 -0.55 8.29 9.29 1o61A1 TYR 164 HA 0.08 0.08 0.94 -0.75 4.56 4.91 1o61A1 TYR 164 HB2 -0.10 -0.07 -0.02 -0.04 3.06 2.82 1o61A1 TYR 164 HB3 0.12 0.07 0.14 -0.04 2.98 3.27 1o61A1 TYR 164 HD2 0.10 0.05 -0.04 -0.04 7.15 7.22 1o61A1 TYR 164 HE2 0.02 0.03 -0.01 -0.04 6.85 6.85 1o61A1 LYS 165 H -0.16 0.76 0.40 -0.55 8.42 8.86 1o61A1 LYS 165 HA -0.08 0.11 0.43 -0.75 4.32 4.03 1o61A1 LYS 165 HB2 0.02 0.07 -0.08 -0.04 1.87 1.84 1o61A1 LYS 165 HB3 -0.02 0.02 0.22 -0.04 1.79 1.97 1o61A1 LYS 165 HG2 -0.23 0.05 0.12 -0.04 1.46 1.36 1o61A1 LYS 165 HG3 -0.84 -0.07 -0.03 -0.04 1.46 0.48 1o61A1 LYS 165 HD2 -0.03 -0.05 -0.02 -0.04 1.69 1.54 1o61A1 LYS 165 HD3 -0.05 0.04 0.02 -0.04 1.68 1.65 1o61A1 LYS 165 HE2 -0.13 0.05 0.00 -0.04 2.99 2.87 1o61A1 LYS 165 HE3 -0.31 -0.06 -0.01 -0.04 2.99 2.57 1o61A1 ASN 166 H 0.08 0.05 -0.22 -0.55 8.53 7.89 1o61A1 ASN 166 HA 0.00 -0.02 0.18 -0.75 4.76 4.17 1o61A1 ASN 166 HB2 0.02 0.24 -0.00 -0.04 2.88 3.10 1o61A1 ASN 166 HB3 -0.02 0.01 0.14 -0.04 2.79 2.88 1o61A1 ASN 166 HD21 -0.03 -0.02 -0.10 -0.04 7.03 6.83 1o61A1 ASN 166 HD22 -0.01 0.11 -0.21 -0.04 7.74 7.59 1o61A1 LYS 167 H 0.31 0.28 -0.68 -0.55 8.42 7.77 1o61A1 LYS 167 HA 0.14 0.21 0.88 -0.75 4.32 4.80 1o61A1 LYS 167 HB2 0.03 0.08 -0.04 -0.04 1.87 1.90 1o61A1 LYS 167 HB3 0.27 0.03 0.08 -0.04 1.79 2.13 1o61A1 LYS 167 HG2 -0.62 -0.02 -0.22 -0.04 1.46 0.55 1o61A1 LYS 167 HG3 -0.22 0.07 0.02 -0.04 1.46 1.29 1o61A1 LYS 167 HD2 -0.29 0.03 -0.03 -0.04 1.69 1.36 1o61A1 LYS 167 HD3 -0.93 -0.09 -0.07 -0.04 1.68 0.56 1o61A1 LYS 167 HE2 -0.55 -0.02 -0.05 -0.04 2.99 2.32 1o61A1 LYS 167 HE3 -1.38 -0.17 -0.38 -0.04 2.99 1.03 1o61A1 ALA 168 H 0.00 0.30 0.12 -0.55 8.40 8.27 1o61A1 ALA 168 HA -1.00 0.11 0.55 -0.75 4.34 3.24 1o61A1 ALA 168 HB3 -0.30 0.07 0.13 -0.04 1.41 1.26 1o61A1 LEU 169 H -0.23 0.61 0.34 -0.55 8.37 8.54 1o61A1 LEU 169 HA 0.16 -0.06 0.45 -0.75 4.35 4.14 1o61A1 LEU 169 HB2 -0.14 0.15 0.14 -0.04 1.64 1.75 1o61A1 LEU 169 HB3 -0.49 -0.12 0.01 -0.04 1.64 1.01 1o61A1 LEU 169 HG -0.12 0.10 -0.35 -0.04 1.64 1.22 1o61A1 LEU 169 HD13 -0.52 -0.02 -0.12 -0.04 0.93 0.23 1o61A1 LEU 169 HD23 -0.26 -0.01 -0.08 -0.04 0.89 0.50 1o61A1 GLY 170 H 0.23 0.02 0.15 -0.55 8.43 8.28 1o61A1 GLY 170 HA2 0.02 -0.09 0.36 -0.51 4.01 3.79 1o61A1 GLY 170 HA3 -0.05 0.25 0.74 -0.51 4.01 4.44 1o61A1 THR 171 H 0.10 0.47 -0.15 -0.55 8.28 8.15 1o61A1 THR 171 HA -0.04 0.21 0.73 -0.75 4.39 4.53 1o61A1 THR 171 HB -0.12 0.02 0.06 -0.04 4.32 4.24 1o61A1 THR 171 HG23 0.00 0.07 -0.21 -0.04 1.22 1.04 1o61A1 PHE 172 H 0.30 -0.18 -0.16 -0.55 8.34 7.75 1o61A1 PHE 172 HA -0.01 0.25 0.72 -0.75 4.62 4.82 1o61A1 PHE 172 HB2 -0.01 -0.15 0.01 -0.04 3.15 2.96 1o61A1 PHE 172 HB3 -0.03 0.02 -0.05 -0.04 3.06 2.97 1o61A1 PHE 172 HD2 -0.01 -0.11 -0.02 -0.04 7.28 7.09 1o61A1 PHE 172 HE2 0.11 0.05 -0.25 -0.04 7.38 7.25 1o61A1 PHE 172 HZ 0.29 0.27 0.02 -0.04 7.32 7.86 1o61A1 GLY 173 H 0.12 -0.09 -0.15 -0.55 8.43 7.76 1o61A1 GLY 173 HA2 0.03 0.14 0.64 -0.51 4.01 4.32 1o61A1 GLY 173 HA3 0.04 0.05 0.26 -0.51 4.01 3.85 1o61A1 GLU 174 H -0.02 0.26 0.32 -0.55 8.60 8.61 1o61A1 GLU 174 HA -0.23 0.05 0.54 -0.75 4.29 3.90 1o61A1 GLU 174 HB2 -0.13 0.04 0.17 -0.04 2.09 2.12 1o61A1 GLU 174 HB3 -0.08 0.05 0.14 -0.04 1.99 2.06 1o61A1 GLU 174 HG2 -1.44 0.04 -0.11 -0.04 2.34 0.79 1o61A1 GLU 174 HG3 -0.68 -0.20 0.18 -0.04 2.34 1.59 1o61A1 PHE 175 H 0.07 0.32 0.06 -0.55 8.34 8.23 1o61A1 PHE 175 HA -0.04 0.30 1.04 -0.75 4.62 5.16 1o61A1 PHE 175 HB2 -0.04 -0.10 0.02 -0.04 3.15 2.99 1o61A1 PHE 175 HB3 -0.05 0.04 0.06 -0.04 3.06 3.07 1o61A1 PHE 175 HD2 -0.02 0.02 -0.11 -0.04 7.28 7.13 1o61A1 PHE 175 HE2 0.00 0.01 -0.16 -0.04 7.38 7.19 1o61A1 PHE 175 HZ 0.01 0.03 -0.16 -0.04 7.32 7.16 1o61A1 GLY 176 H 0.04 0.73 0.39 -0.55 8.43 9.05 1o61A1 GLY 176 HA2 -0.06 0.06 1.00 -0.51 4.01 4.50 1o61A1 GLY 176 HA3 -0.15 0.20 0.43 -0.51 4.01 3.98 1o61A1 VAL 177 H -0.20 0.29 0.34 -0.55 8.24 8.12 1o61A1 VAL 177 HA -0.21 0.45 1.19 -0.75 4.13 4.81 1o61A1 VAL 177 HB -0.09 -0.13 0.14 -0.04 2.12 2.00 1o61A1 VAL 177 HG13 -0.05 0.01 -0.07 -0.04 0.97 0.82 1o61A1 VAL 177 HG23 -0.07 0.01 -0.27 -0.04 0.95 0.57 1o61A1 TYR 178 H -0.07 0.53 0.35 -0.55 8.29 8.56 1o61A1 TYR 178 HA -0.16 0.20 0.71 -0.75 4.56 4.56 1o61A1 TYR 178 HB2 -0.07 -0.05 0.02 -0.04 3.06 2.92 1o61A1 TYR 178 HB3 -0.43 0.12 0.05 -0.04 2.98 2.68 1o61A1 TYR 178 HD2 -0.07 0.08 -0.09 -0.04 7.15 7.02 1o61A1 TYR 178 HE2 -0.04 0.08 -0.12 -0.04 6.85 6.73 1o61A1 SER 179 H -0.21 0.51 0.38 -0.55 8.46 8.59 1o61A1 SER 179 HA 0.07 0.19 0.98 -0.75 4.49 4.98 1o61A1 SER 179 HB2 -0.01 -0.15 0.03 -0.04 3.95 3.77 1o61A1 SER 179 HB3 -0.08 0.19 0.08 -0.04 3.93 4.08 1o61A1 TYR 180 H 0.19 0.15 0.20 -0.55 8.29 8.28 1o61A1 TYR 180 HA -0.04 0.31 1.11 -0.75 4.56 5.19 1o61A1 TYR 180 HB2 0.09 0.00 -0.13 -0.04 3.06 2.98 1o61A1 TYR 180 HB3 0.05 0.03 0.02 -0.04 2.98 3.04 1o61A1 TYR 180 HD2 0.10 0.05 -0.27 -0.04 7.15 6.99 1o61A1 TYR 180 HE2 0.09 -0.02 -0.27 -0.04 6.85 6.61 1o61A1 ASN 181 H 0.11 0.02 0.11 -0.55 8.53 8.21 1o61A1 ASN 181 HA 0.15 0.30 1.03 -0.75 4.76 5.49 1o61A1 ASN 181 HB2 0.10 0.05 0.00 -0.04 2.88 2.99 1o61A1 ASN 181 HB3 0.10 -0.03 0.15 -0.04 2.79 2.96 1o61A1 ASN 181 HD21 0.12 0.07 -0.38 -0.04 7.03 6.80 1o61A1 ASN 181 HD22 0.15 -0.07 -0.30 -0.04 7.74 7.48 1o61A1 GLY 182 H 0.09 0.04 -0.05 -0.55 8.43 7.96 1o61A1 GLY 182 HA2 0.11 0.02 0.29 -0.51 4.01 3.92 1o61A1 GLY 182 HA3 0.11 0.13 0.46 -0.51 4.01 4.19 1o61A1 ASN 183 H 0.02 0.14 0.07 -0.55 8.53 8.22 1o61A1 ASN 183 HA -0.01 0.32 1.00 -0.75 4.76 5.31 1o61A1 ASN 183 HB2 -0.21 0.04 0.13 -0.04 2.88 2.80 1o61A1 ASN 183 HB3 -0.45 -0.04 0.01 -0.04 2.79 2.26 1o61A1 ASN 183 HD21 0.12 -0.00 -0.11 -0.04 7.03 6.99 1o61A1 ASN 183 HD22 -0.23 -0.02 -0.17 -0.04 7.74 7.28 1o61A1 LYS 184 H 0.03 0.11 -0.09 -0.55 8.42 7.91 1o61A1 LYS 184 HA 0.03 0.06 0.46 -0.75 4.32 4.12 1o61A1 LYS 184 HB2 0.04 0.10 -0.03 -0.04 1.87 1.94 1o61A1 LYS 184 HB3 0.03 -0.02 0.09 -0.04 1.79 1.86 1o61A1 LYS 184 HG2 0.03 -0.11 0.05 -0.04 1.46 1.39 1o61A1 LYS 184 HG3 0.03 0.06 0.05 -0.04 1.46 1.56 1o61A1 LYS 184 HD2 0.01 0.03 0.05 -0.04 1.69 1.74 1o61A1 LYS 184 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 1o61A1 LYS 184 HE2 0.00 -0.06 -0.03 -0.04 2.99 2.86 1o61A1 LYS 184 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 1o61A1 ILE 185 H 0.05 0.12 0.15 -0.55 8.25 8.01 1o61A1 ILE 185 HA 0.08 0.06 0.35 -0.75 4.18 3.92 1o61A1 ILE 185 HB 0.05 -0.02 0.16 -0.04 1.89 2.03 1o61A1 ILE 185 HG12 0.07 0.01 0.07 -0.04 1.49 1.59 1o61A1 ILE 185 HG13 0.08 -0.01 0.06 -0.04 1.21 1.30 1o61A1 ILE 185 HG23 0.04 -0.00 -0.18 -0.04 0.93 0.75 1o61A1 ILE 185 HD13 0.05 0.00 0.02 -0.04 0.88 0.91 1o61A1 ILE 186 H 0.04 0.09 -0.23 -0.55 8.25 7.60 1o61A1 ILE 186 HA 0.05 0.19 0.85 -0.75 4.18 4.52 1o61A1 ILE 186 HB 0.03 -0.05 0.03 -0.04 1.89 1.86 1o61A1 ILE 186 HG12 0.04 -0.12 -0.38 -0.04 1.49 0.99 1o61A1 ILE 186 HG13 0.03 0.01 -0.07 -0.04 1.21 1.13 1o61A1 ILE 186 HG23 0.03 0.01 -0.15 -0.04 0.93 0.78 1o61A1 ILE 186 HD13 0.04 0.06 0.01 -0.04 0.88 0.95 1o61A1 THR 187 H 0.05 0.23 0.09 -0.55 8.28 8.10 1o61A1 THR 187 HA 0.05 0.16 0.98 -0.75 4.39 4.82 1o61A1 THR 187 HB 0.06 -0.11 0.13 -0.04 4.32 4.37 1o61A1 THR 187 HG23 0.06 0.03 -0.23 -0.04 1.22 1.03 1o61A1 THR 188 H 0.05 0.11 0.16 -0.55 8.28 8.05 1o61A1 THR 188 HA 0.03 0.08 0.43 -0.75 4.39 4.18 1o61A1 THR 188 HB 0.04 -0.07 0.15 -0.04 4.32 4.41 1o61A1 THR 188 HG23 0.02 -0.00 -0.08 -0.04 1.22 1.13 1o61A1 SER 189 H 0.05 0.04 -0.02 -0.55 8.46 7.99 1o61A1 SER 189 HA 0.03 0.22 0.84 -0.75 4.49 4.82 1o61A1 SER 189 HB2 0.02 -0.00 -0.05 -0.04 3.95 3.87 1o61A1 SER 189 HB3 0.05 0.00 -0.04 -0.04 3.93 3.90 1o61A1 GLY 190 H 0.04 0.29 0.21 -0.55 8.43 8.42 1o61A1 GLY 190 HA2 0.09 0.05 0.57 -0.51 4.01 4.21 1o61A1 GLY 190 HA3 0.07 0.10 0.33 -0.51 4.01 4.00 1o61A1 GLY 191 H 0.12 0.10 0.19 -0.55 8.43 8.29 1o61A1 GLY 191 HA2 0.11 0.15 0.24 -0.51 4.01 4.01 1o61A1 GLY 191 HA3 0.15 0.17 0.78 -0.51 4.01 4.59 1o61A1 GLY 192 H 0.14 0.80 0.19 -0.55 8.43 9.01 1o61A1 GLY 192 HA2 0.27 0.25 0.75 -0.51 4.01 4.77 1o61A1 GLY 192 HA3 0.10 -0.12 -0.17 -0.51 4.01 3.31 1o61A1 MET 193 H 0.14 0.48 0.29 -0.55 8.47 8.83 1o61A1 MET 193 HA 0.00 0.26 0.96 -0.75 4.52 5.00 1o61A1 MET 193 HB2 0.08 0.01 -0.24 -0.04 2.15 1.96 1o61A1 MET 193 HB3 0.25 -0.08 0.03 -0.04 2.03 2.19 1o61A1 MET 193 HG2 0.02 0.02 -0.16 -0.04 2.63 2.47 1o61A1 MET 193 HG3 0.01 0.06 -0.29 -0.04 2.56 2.29 1o61A1 MET 193 HE3 -1.12 0.02 -0.25 -0.04 2.10 0.71 1o61A1 LEU 194 H -0.00 0.69 0.32 -0.55 8.37 8.83 1o61A1 LEU 194 HA -0.04 0.24 1.08 -0.75 4.35 4.87 1o61A1 LEU 194 HB2 -0.01 -0.10 0.09 -0.04 1.64 1.57 1o61A1 LEU 194 HB3 0.02 -0.00 0.19 -0.04 1.64 1.81 1o61A1 LEU 194 HG 0.12 0.03 -0.29 -0.04 1.64 1.45 1o61A1 LEU 194 HD13 0.02 0.06 0.03 -0.04 0.93 1.00 1o61A1 LEU 194 HD23 0.01 0.00 -0.08 -0.04 0.89 0.78 1o61A1 ILE 195 H -0.06 0.72 0.40 -0.55 8.25 8.77 1o61A1 ILE 195 HA 0.01 0.30 0.99 -0.75 4.18 4.73 1o61A1 ILE 195 HB -0.01 0.05 0.11 -0.04 1.89 2.01 1o61A1 ILE 195 HG12 -0.27 -0.04 -0.09 -0.04 1.49 1.04 1o61A1 ILE 195 HG13 -0.08 -0.02 -0.17 -0.04 1.21 0.90 1o61A1 ILE 195 HG23 0.05 -0.03 -0.20 -0.04 0.93 0.71 1o61A1 ILE 195 HD13 -0.03 -0.02 -0.25 -0.04 0.88 0.54 1o61A1 GLY 196 H -0.02 0.39 0.24 -0.55 8.43 8.50 1o61A1 GLY 196 HA2 -0.13 0.18 0.51 -0.51 4.01 4.05 1o61A1 GLY 196 HA3 -0.14 0.02 0.39 -0.51 4.01 3.78 1o61A1 LYS 197 H -0.29 0.51 0.30 -0.55 8.42 8.38 1o61A1 LYS 197 HA -0.10 0.09 0.61 -0.75 4.32 4.17 1o61A1 LYS 197 HB2 -0.18 -0.04 0.13 -0.04 1.87 1.74 1o61A1 LYS 197 HB3 -0.10 0.00 0.08 -0.04 1.79 1.72 1o61A1 LYS 197 HG2 -0.16 0.07 0.09 -0.04 1.46 1.42 1o61A1 LYS 197 HG3 -0.12 -0.01 -0.03 -0.04 1.46 1.26 1o61A1 LYS 197 HD2 -0.08 -0.05 0.02 -0.04 1.69 1.53 1o61A1 LYS 197 HD3 -0.09 -0.06 -0.06 -0.04 1.68 1.42 1o61A1 LYS 197 HE2 -0.08 0.15 -0.27 -0.04 2.99 2.75 1o61A1 LYS 197 HE3 -0.07 -0.07 -0.10 -0.04 2.99 2.71 1o61A1 ASN 198 H -0.24 0.15 0.03 -0.55 8.53 7.93 1o61A1 ASN 198 HA -0.07 0.19 0.86 -0.75 4.76 4.99 1o61A1 ASN 198 HB2 -0.12 0.11 0.08 -0.04 2.88 2.90 1o61A1 ASN 198 HB3 -0.11 -0.02 0.17 -0.04 2.79 2.79 1o61A1 ASN 198 HD21 -0.02 0.05 0.02 -0.04 7.03 7.03 1o61A1 ASN 198 HD22 -0.05 0.08 0.02 -0.04 7.74 7.74 1o61A1 LYS 199 H -0.04 0.31 0.16 -0.55 8.42 8.30 1o61A1 LYS 199 HA -0.01 0.08 0.28 -0.75 4.32 3.92 1o61A1 LYS 199 HB2 -0.02 0.11 0.10 -0.04 1.87 2.02 1o61A1 LYS 199 HB3 -0.02 -0.02 0.11 -0.04 1.79 1.82 1o61A1 LYS 199 HG2 -0.01 -0.02 -0.17 -0.04 1.46 1.21 1o61A1 LYS 199 HG3 -0.01 0.01 0.02 -0.04 1.46 1.43 1o61A1 LYS 199 HD2 -0.02 0.05 0.01 -0.04 1.69 1.70 1o61A1 LYS 199 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.61 1o61A1 LYS 199 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 1o61A1 LYS 199 HE3 -0.02 0.03 -0.00 -0.04 2.99 2.96 1o61A1 GLU 200 H -0.02 0.12 -0.14 -0.55 8.60 8.02 1o61A1 GLU 200 HA -0.02 0.11 0.38 -0.75 4.29 4.01 1o61A1 GLU 200 HB2 -0.02 0.03 0.08 -0.04 2.09 2.13 1o61A1 GLU 200 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.96 1o61A1 GLU 200 HG2 -0.02 0.04 -0.21 -0.04 2.34 2.10 1o61A1 GLU 200 HG3 -0.04 0.00 0.01 -0.04 2.34 2.28 1o61A1 LYS 201 H 0.03 0.09 -0.27 -0.55 8.42 7.72 1o61A1 LYS 201 HA 0.09 0.13 0.46 -0.75 4.32 4.24 1o61A1 LYS 201 HB2 0.11 0.02 0.08 -0.04 1.87 2.03 1o61A1 LYS 201 HB3 0.37 0.04 -0.06 -0.04 1.79 2.09 1o61A1 LYS 201 HG2 0.13 0.15 0.00 -0.04 1.46 1.70 1o61A1 LYS 201 HG3 0.06 -0.12 -0.01 -0.04 1.46 1.35 1o61A1 LYS 201 HD2 0.00 -0.11 0.02 -0.04 1.69 1.56 1o61A1 LYS 201 HD3 0.30 0.07 -0.06 -0.04 1.68 1.95 1o61A1 LYS 201 HE2 0.09 0.15 0.00 -0.04 2.99 3.19 1o61A1 LYS 201 HE3 0.03 -0.07 -0.00 -0.04 2.99 2.91 1o61A1 ILE 202 H 0.07 0.54 -0.16 -0.55 8.25 8.14 1o61A1 ILE 202 HA 0.16 0.04 0.35 -0.75 4.18 3.97 1o61A1 ILE 202 HB 0.04 0.09 -0.00 -0.04 1.89 1.97 1o61A1 ILE 202 HG12 0.06 0.11 -0.15 -0.04 1.49 1.47 1o61A1 ILE 202 HG13 0.03 -0.01 -0.26 -0.04 1.21 0.93 1o61A1 ILE 202 HG23 0.05 -0.02 -0.29 -0.04 0.93 0.62 1o61A1 ILE 202 HD13 0.22 0.02 -0.35 -0.04 0.88 0.72 1o61A1 GLU 203 H 0.03 0.63 -0.19 -0.55 8.60 8.53 1o61A1 GLU 203 HA 0.03 0.01 0.46 -0.75 4.29 4.04 1o61A1 GLU 203 HB2 -0.01 0.09 0.11 -0.04 2.09 2.24 1o61A1 GLU 203 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 1o61A1 GLU 203 HG2 0.00 0.23 0.06 -0.04 2.34 2.58 1o61A1 GLU 203 HG3 -0.01 -0.04 -0.02 -0.04 2.34 2.23 1o61A1 LYS 204 H 0.03 0.36 -0.40 -0.55 8.42 7.85 1o61A1 LYS 204 HA -0.09 0.05 0.47 -0.75 4.32 4.00 1o61A1 LYS 204 HB2 -0.03 0.07 0.12 -0.04 1.87 1.99 1o61A1 LYS 204 HB3 0.07 0.16 0.16 -0.04 1.79 2.14 1o61A1 LYS 204 HG2 0.03 0.05 -0.01 -0.04 1.46 1.49 1o61A1 LYS 204 HG3 -0.11 -0.06 -0.15 -0.04 1.46 1.10 1o61A1 LYS 204 HD2 -0.34 -0.06 0.07 -0.04 1.69 1.32 1o61A1 LYS 204 HD3 -0.22 0.01 0.00 -0.04 1.68 1.43 1o61A1 LYS 204 HE2 -0.60 -0.02 -0.05 -0.04 2.99 2.28 1o61A1 LYS 204 HE3 -0.33 -0.01 -0.04 -0.04 2.99 2.56 1o61A1 ALA 205 H 0.11 0.44 -0.26 -0.55 8.40 8.15 1o61A1 ALA 205 HA 0.28 0.02 0.42 -0.75 4.34 4.31 1o61A1 ALA 205 HB3 0.11 0.05 0.03 -0.04 1.41 1.56 1o61A1 ARG 206 H 0.09 0.47 -0.24 -0.55 8.46 8.22 1o61A1 ARG 206 HA 0.09 -0.03 0.36 -0.75 4.34 4.00 1o61A1 ARG 206 HB2 0.06 0.06 0.10 -0.04 1.90 2.08 1o61A1 ARG 206 HB3 0.07 0.16 0.05 -0.04 1.80 2.04 1o61A1 ARG 206 HG2 0.06 -0.00 0.00 -0.04 1.67 1.69 1o61A1 ARG 206 HG3 0.05 -0.07 0.05 -0.04 1.67 1.66 1o61A1 ARG 206 HD2 0.03 0.04 -0.01 -0.04 3.22 3.23 1o61A1 ARG 206 HD3 0.03 -0.03 0.00 -0.04 3.22 3.18 1o61A1 PHE 207 H 0.17 0.31 -0.61 -0.55 8.34 7.66 1o61A1 PHE 207 HA -0.03 0.06 0.43 -0.75 4.62 4.32 1o61A1 PHE 207 HB2 -0.11 0.01 0.08 -0.04 3.15 3.09 1o61A1 PHE 207 HB3 -0.22 0.25 0.22 -0.04 3.06 3.27 1o61A1 PHE 207 HD2 -0.48 0.10 -0.03 -0.04 7.28 6.83 1o61A1 PHE 207 HE2 -0.23 0.06 -0.32 -0.04 7.38 6.85 1o61A1 PHE 207 HZ -0.06 -0.05 -0.14 -0.04 7.32 7.02 1o61A1 TYR 208 H 0.11 0.48 -0.04 -0.55 8.29 8.29 1o61A1 TYR 208 HA -0.35 0.02 0.49 -0.75 4.56 3.96 1o61A1 TYR 208 HB2 0.09 0.08 0.17 -0.04 3.06 3.36 1o61A1 TYR 208 HB3 0.19 -0.09 0.00 -0.04 2.98 3.04 1o61A1 TYR 208 HD2 -0.12 -0.07 -0.06 -0.04 7.15 6.87 1o61A1 TYR 208 HE2 -0.02 0.01 -0.08 -0.04 6.85 6.72 1o61A1 SER 209 H 0.15 0.58 -0.31 -0.55 8.46 8.34 1o61A1 SER 209 HA 0.20 -0.09 0.29 -0.75 4.49 4.14 1o61A1 SER 209 HB2 0.17 -0.19 -0.05 -0.04 3.95 3.83 1o61A1 SER 209 HB3 0.15 0.14 0.01 -0.04 3.93 4.19 1o61A1 THR 210 H 0.00 0.28 -0.65 -0.55 8.28 7.36 1o61A1 THR 210 HA 0.04 0.16 1.05 -0.75 4.39 4.88 1o61A1 THR 210 HB 0.04 -0.01 0.20 -0.04 4.32 4.52 1o61A1 THR 210 HG23 0.06 -0.03 -0.12 -0.04 1.22 1.09 1o61A1 GLN 211 H -0.06 0.46 0.07 -0.55 8.47 8.39 1o61A1 GLN 211 HA -0.14 -0.12 0.23 -0.75 4.36 3.57 1o61A1 GLN 211 HB2 0.07 0.21 -0.05 -0.04 2.15 2.34 1o61A1 GLN 211 HB3 -0.05 -0.02 0.13 -0.04 2.02 2.04 1o61A1 GLN 211 HG2 -0.01 -0.00 -0.29 -0.04 2.40 2.05 1o61A1 GLN 211 HG3 -0.01 -0.01 -0.12 -0.04 2.39 2.20 1o61A1 GLN 211 HE21 -0.09 -0.01 -0.19 -0.04 6.97 6.64 1o61A1 GLN 211 HE22 -0.04 -0.02 -0.33 -0.04 7.69 7.26 1o61A1 ALA 212 H -0.32 0.21 -0.12 -0.55 8.40 7.62 1o61A1 ALA 212 HA -1.53 0.12 0.17 -0.75 4.34 2.34 1o61A1 ALA 212 HB3 -0.36 0.00 -0.32 -0.04 1.41 0.69 1o61A1 ARG 213 H -0.09 0.13 -0.08 -0.55 8.46 7.87 1o61A1 ARG 213 HA -0.09 0.18 0.75 -0.75 4.34 4.42 1o61A1 ARG 213 HB2 -0.04 -0.05 0.05 -0.04 1.90 1.83 1o61A1 ARG 213 HB3 -0.17 0.00 0.11 -0.04 1.80 1.71 1o61A1 ARG 213 HG2 0.26 -0.02 -0.04 -0.04 1.67 1.83 1o61A1 ARG 213 HG3 0.06 0.12 -0.02 -0.04 1.67 1.78 1o61A1 ARG 213 HD2 -0.01 -0.06 0.04 -0.04 3.22 3.15 1o61A1 ARG 213 HD3 -0.11 -0.03 0.02 -0.04 3.22 3.05 1o61A1 GLU 214 H -0.16 0.52 0.39 -0.55 8.60 8.79 1o61A1 GLU 214 HA 0.04 0.07 0.56 -0.75 4.29 4.20 1o61A1 GLU 214 HB2 -0.12 -0.02 0.06 -0.04 2.09 1.97 1o61A1 GLU 214 HB3 -0.07 -0.04 -0.01 -0.04 1.99 1.83 1o61A1 GLU 214 HG2 0.03 0.07 -0.05 -0.04 2.34 2.36 1o61A1 GLU 214 HG3 -0.01 -0.04 -0.12 -0.04 2.34 2.12 1o61A1 ASN 215 H -0.07 0.11 0.09 -0.55 8.53 8.11 1o61A1 ASN 215 HA -0.09 0.17 0.63 -0.75 4.76 4.71 1o61A1 ASN 215 HB2 -0.06 0.01 0.11 -0.04 2.88 2.90 1o61A1 ASN 215 HB3 -0.07 -0.04 0.23 -0.04 2.79 2.88 1o61A1 ASN 215 HD21 -0.05 -0.01 -0.02 -0.04 7.03 6.91 1o61A1 ASN 215 HD22 -0.05 -0.03 0.05 -0.04 7.74 7.67 1o61A1 CYS 216 H -0.20 0.52 0.15 -0.55 8.50 8.43 1o61A1 CYS 216 HA -0.16 0.12 0.77 -0.75 4.58 4.56 1o61A1 CYS 216 HB2 -0.53 0.30 -0.06 -0.04 2.97 2.64 1o61A1 CYS 216 HB3 -0.56 -0.17 0.06 -0.04 2.97 2.27 1o61A1 LEU 217 H -0.13 0.09 0.14 -0.55 8.37 7.92 1o61A1 LEU 217 HA -0.07 0.09 0.46 -0.75 4.35 4.08 1o61A1 LEU 217 HB2 -0.00 0.00 0.12 -0.04 1.64 1.72 1o61A1 LEU 217 HB3 0.08 -0.06 0.13 -0.04 1.64 1.74 1o61A1 LEU 217 HG 0.06 0.01 -0.19 -0.04 1.64 1.48 1o61A1 LEU 217 HD13 0.01 0.01 0.06 -0.04 0.93 0.96 1o61A1 LEU 217 HD23 0.05 -0.00 -0.01 -0.04 0.89 0.89 1o61A1 HIS 218 H -0.42 -0.04 -0.13 -0.55 8.41 7.28 1o61A1 HIS 218 HA 0.03 0.20 0.74 -0.75 4.63 4.85 1o61A1 HIS 218 HB2 0.07 -0.02 0.10 -0.04 3.26 3.38 1o61A1 HIS 218 HB3 0.03 -0.00 -0.01 -0.04 3.20 3.18 1o61A1 HIS 218 HD2 0.02 0.26 -0.48 -0.04 6.97 6.73 1o61A1 HIS 218 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.67 1o61A1 TYR 219 H 0.40 0.12 0.10 -0.55 8.29 8.36 1o61A1 TYR 219 HA -0.13 0.16 0.69 -0.75 4.56 4.53 1o61A1 TYR 219 HB2 0.11 -0.04 0.18 -0.04 3.06 3.26 1o61A1 TYR 219 HB3 0.18 0.05 -0.01 -0.04 2.98 3.16 1o61A1 TYR 219 HD2 0.14 -0.01 0.01 -0.04 7.15 7.24 1o61A1 TYR 219 HE2 0.05 0.01 -0.01 -0.04 6.85 6.86 1o61A1 GLU 220 H -0.34 0.28 0.25 -0.55 8.60 8.24 1o61A1 GLU 220 HA 0.02 0.16 0.87 -0.75 4.29 4.59 1o61A1 GLU 220 HB2 -0.13 -0.01 -0.19 -0.04 2.09 1.71 1o61A1 GLU 220 HB3 -0.15 -0.06 0.02 -0.04 1.99 1.76 1o61A1 GLU 220 HG2 0.02 -0.02 -0.09 -0.04 2.34 2.20 1o61A1 GLU 220 HG3 0.03 0.03 -0.12 -0.04 2.34 2.24 1o61A1 HIS 221 H 0.09 0.22 0.14 -0.55 8.41 8.32 1o61A1 HIS 221 HA 0.08 0.20 1.14 -0.75 4.63 5.30 1o61A1 HIS 221 HB2 0.06 -0.07 0.09 -0.04 3.26 3.30 1o61A1 HIS 221 HB3 0.05 0.29 0.12 -0.04 3.20 3.62 1o61A1 HIS 221 HD2 0.10 -0.01 -0.18 -0.04 6.97 6.84 1o61A1 HIS 221 HE1 0.15 -0.01 -0.11 -0.04 7.75 7.74 1o61A1 LEU 222 H 0.18 0.19 0.19 -0.55 8.37 8.39 1o61A1 LEU 222 HA 0.10 0.15 0.75 -0.75 4.35 4.59 1o61A1 LEU 222 HB2 0.11 0.02 0.01 -0.04 1.64 1.74 1o61A1 LEU 222 HB3 0.07 0.01 0.08 -0.04 1.64 1.76 1o61A1 LEU 222 HG 0.05 -0.04 -0.09 -0.04 1.64 1.52 1o61A1 LEU 222 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.86 1o61A1 LEU 222 HD23 0.04 0.02 -0.10 -0.04 0.89 0.81 1o61A1 ASP 223 H 0.19 0.21 0.14 -0.55 8.40 8.39 1o61A1 ASP 223 HA 0.12 0.15 0.62 -0.75 4.63 4.76 1o61A1 ASP 223 HB2 0.21 -0.05 -0.23 -0.04 2.71 2.60 1o61A1 ASP 223 HB3 0.21 0.03 -0.11 -0.04 2.70 2.78 1o61A1 TYR 224 H -0.19 0.18 0.14 -0.55 8.29 7.88 1o61A1 TYR 224 HA -0.14 0.23 0.86 -0.75 4.56 4.75 1o61A1 TYR 224 HB2 -0.20 0.02 0.07 -0.04 3.06 2.91 1o61A1 TYR 224 HB3 -0.10 -0.01 -0.04 -0.04 2.98 2.79 1o61A1 TYR 224 HD2 -0.25 0.08 -0.11 -0.04 7.15 6.84 1o61A1 TYR 224 HE2 -0.13 -0.00 -0.05 -0.04 6.85 6.64 1o61A1 GLY 225 H -0.17 0.16 -0.03 -0.55 8.43 7.84 1o61A1 GLY 225 HA2 -0.63 0.20 0.87 -0.51 4.01 3.93 1o61A1 GLY 225 HA3 -0.25 -0.06 0.38 -0.51 4.01 3.56 1o61A1 TYR 226 H -0.11 0.71 0.35 -0.55 8.29 8.70 1o61A1 TYR 226 HA -0.23 0.22 0.82 -0.75 4.56 4.61 1o61A1 TYR 226 HB2 -0.82 -0.05 -0.11 -0.04 3.06 2.03 1o61A1 TYR 226 HB3 -1.04 -0.06 0.02 -0.04 2.98 1.85 1o61A1 TYR 226 HD2 -0.25 0.03 -0.14 -0.04 7.15 6.74 1o61A1 TYR 226 HE2 -0.25 0.03 -0.10 -0.04 6.85 6.49 1o61A1 ASN 227 H -0.15 0.20 0.00 -0.55 8.53 8.04 1o61A1 ASN 227 HA 0.03 0.21 0.85 -0.75 4.76 5.11 1o61A1 ASN 227 HB2 -0.01 0.04 0.01 -0.04 2.88 2.88 1o61A1 ASN 227 HB3 0.03 -0.02 0.22 -0.04 2.79 2.98 1o61A1 ASN 227 HD21 0.04 -0.01 0.01 -0.04 7.03 7.03 1o61A1 ASN 227 HD22 0.02 0.02 0.01 -0.04 7.74 7.75 1o61A1 TYR 228 H 0.15 0.61 0.04 -0.55 8.29 8.54 1o61A1 TYR 228 HA 0.06 0.17 0.96 -0.75 4.56 4.99 1o61A1 TYR 228 HB2 0.05 0.10 0.03 -0.04 3.06 3.20 1o61A1 TYR 228 HB3 0.02 -0.15 0.07 -0.04 2.98 2.88 1o61A1 TYR 228 HD2 -0.07 0.13 -0.11 -0.04 7.15 7.06 1o61A1 TYR 228 HE2 -0.36 0.05 -0.08 -0.04 6.85 6.42 1o61A1 ARG 229 H 0.14 0.28 0.12 -0.55 8.46 8.45 1o61A1 ARG 229 HA 0.11 0.09 0.53 -0.75 4.34 4.31 1o61A1 ARG 229 HB2 0.09 0.08 0.06 -0.04 1.90 2.09 1o61A1 ARG 229 HB3 0.08 -0.03 0.04 -0.04 1.80 1.85 1o61A1 ARG 229 HG2 0.06 -0.02 -0.01 -0.04 1.67 1.66 1o61A1 ARG 229 HG3 0.07 0.10 -0.00 -0.04 1.67 1.80 1o61A1 ARG 229 HD2 0.07 0.12 0.12 -0.04 3.22 3.49 1o61A1 ARG 229 HD3 0.08 -0.00 -0.01 -0.04 3.22 3.25 1o61A1 LEU 230 H 0.08 0.42 0.17 -0.55 8.37 8.50 1o61A1 LEU 230 HA 0.08 0.02 0.26 -0.75 4.35 3.96 1o61A1 LEU 230 HB2 0.11 0.01 -0.33 -0.04 1.64 1.38 1o61A1 LEU 230 HB3 0.11 -0.02 -0.08 -0.04 1.64 1.61 1o61A1 LEU 230 HG 0.08 0.04 -0.07 -0.04 1.64 1.65 1o61A1 LEU 230 HD13 0.08 0.07 -0.03 -0.04 0.93 1.01 1o61A1 LEU 230 HD23 0.22 0.00 -0.15 -0.04 0.89 0.92 1o61A1 SER 231 H 0.05 0.07 0.14 -0.55 8.46 8.18 1o61A1 SER 231 HA 0.03 0.25 0.64 -0.75 4.49 4.65 1o61A1 SER 231 HB2 0.00 -0.02 0.16 -0.04 3.95 4.05 1o61A1 SER 231 HB3 0.03 0.18 0.12 -0.04 3.93 4.22 1o61A1 ASN 232 H -0.00 0.26 0.18 -0.55 8.53 8.42 1o61A1 ASN 232 HA 0.05 0.03 0.37 -0.75 4.76 4.45 1o61A1 ASN 232 HB2 -0.00 0.09 0.19 -0.04 2.88 3.12 1o61A1 ASN 232 HB3 -0.07 0.10 0.06 -0.04 2.79 2.84 1o61A1 ASN 232 HD21 0.17 -0.00 0.03 -0.04 7.03 7.19 1o61A1 ASN 232 HD22 0.01 0.16 0.03 -0.04 7.74 7.90 1o61A1 VAL 233 H -0.08 0.14 -0.10 -0.55 8.24 7.65 1o61A1 VAL 233 HA -0.18 0.12 0.44 -0.75 4.13 3.76 1o61A1 VAL 233 HB -0.05 -0.02 0.09 -0.04 2.12 2.10 1o61A1 VAL 233 HG13 0.01 0.03 -0.12 -0.04 0.97 0.84 1o61A1 VAL 233 HG23 -0.26 0.03 0.05 -0.04 0.95 0.73 1o61A1 LEU 234 H -0.03 0.09 -0.22 -0.55 8.37 7.67 1o61A1 LEU 234 HA -0.06 0.09 0.52 -0.75 4.35 4.15 1o61A1 LEU 234 HB2 0.01 -0.02 0.09 -0.04 1.64 1.69 1o61A1 LEU 234 HB3 -0.01 0.17 0.14 -0.04 1.64 1.89 1o61A1 LEU 234 HG 0.01 -0.07 0.05 -0.04 1.64 1.59 1o61A1 LEU 234 HD13 0.04 0.05 0.04 -0.04 0.93 1.02 1o61A1 LEU 234 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 1o61A1 GLY 235 H -0.02 0.32 -0.41 -0.55 8.43 7.77 1o61A1 GLY 235 HA2 -0.11 0.05 0.36 -0.51 4.01 3.81 1o61A1 GLY 235 HA3 0.07 0.02 0.04 -0.51 4.01 3.63 1o61A1 ALA 236 H -0.11 0.44 -0.29 -0.55 8.40 7.89 1o61A1 ALA 236 HA -0.01 0.03 0.38 -0.75 4.34 3.98 1o61A1 ALA 236 HB3 -0.48 0.04 -0.00 -0.04 1.41 0.93 1o61A1 ILE 237 H -0.14 0.37 -0.21 -0.55 8.25 7.72 1o61A1 ILE 237 HA -0.06 -0.02 0.43 -0.75 4.18 3.78 1o61A1 ILE 237 HB -0.12 0.13 0.14 -0.04 1.89 2.00 1o61A1 ILE 237 HG12 -0.04 -0.06 0.02 -0.04 1.49 1.37 1o61A1 ILE 237 HG13 -0.07 0.12 0.09 -0.04 1.21 1.32 1o61A1 ILE 237 HG23 -0.05 -0.02 -0.10 -0.04 0.93 0.72 1o61A1 ILE 237 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.79 1o61A1 GLY 238 H -0.47 0.46 -0.33 -0.55 8.43 7.55 1o61A1 GLY 238 HA2 -0.71 -0.00 0.32 -0.51 4.01 3.11 1o61A1 GLY 238 HA3 -2.13 0.08 0.27 -0.51 4.01 1.72 1o61A1 VAL 239 H -0.26 0.52 -0.17 -0.55 8.24 7.77 1o61A1 VAL 239 HA 0.07 0.04 0.39 -0.75 4.13 3.88 1o61A1 VAL 239 HB 0.14 0.11 0.12 -0.04 2.12 2.45 1o61A1 VAL 239 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.85 1o61A1 VAL 239 HG23 0.09 0.06 -0.08 -0.04 0.95 0.99 1o61A1 ALA 240 H 0.10 0.47 -0.23 -0.55 8.40 8.20 1o61A1 ALA 240 HA 0.16 -0.00 0.38 -0.75 4.34 4.12 1o61A1 ALA 240 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 1o61A1 GLN 241 H -0.04 0.53 -0.19 -0.55 8.47 8.23 1o61A1 GLN 241 HA 0.06 0.03 0.45 -0.75 4.36 4.15 1o61A1 GLN 241 HB2 0.01 0.10 0.12 -0.04 2.15 2.34 1o61A1 GLN 241 HB3 0.14 -0.02 0.02 -0.04 2.02 2.11 1o61A1 GLN 241 HG2 0.06 -0.04 0.00 -0.04 2.40 2.38 1o61A1 GLN 241 HG3 -0.02 0.24 0.03 -0.04 2.39 2.59 1o61A1 GLN 241 HE21 0.11 -0.04 -0.11 -0.04 6.97 6.89 1o61A1 GLN 241 HE22 0.09 -0.02 -0.03 -0.04 7.69 7.69 1o61A1 MET 242 H 0.06 0.57 -0.11 -0.55 8.47 8.44 1o61A1 MET 242 HA 0.04 -0.00 0.44 -0.75 4.52 4.25 1o61A1 MET 242 HB2 0.13 0.11 0.14 -0.04 2.15 2.49 1o61A1 MET 242 HB3 0.09 -0.01 -0.00 -0.04 2.03 2.06 1o61A1 MET 242 HG2 0.30 0.16 0.02 -0.04 2.63 3.07 1o61A1 MET 242 HG3 0.29 -0.02 -0.08 -0.04 2.56 2.71 1o61A1 MET 242 HE3 -0.09 -0.00 -0.12 -0.04 2.10 1.85 1o61A1 GLU 243 H 0.09 0.40 -0.31 -0.55 8.60 8.24 1o61A1 GLU 243 HA 0.09 0.05 0.42 -0.75 4.29 4.08 1o61A1 GLU 243 HB2 0.08 0.11 0.11 -0.04 2.09 2.35 1o61A1 GLU 243 HB3 0.09 -0.05 0.08 -0.04 1.99 2.07 1o61A1 GLU 243 HG2 0.13 -0.03 0.03 -0.04 2.34 2.42 1o61A1 GLU 243 HG3 0.15 0.45 0.10 -0.04 2.34 3.00 1o61A1 VAL 244 H 0.07 0.35 -0.40 -0.55 8.24 7.71 1o61A1 VAL 244 HA 0.06 0.18 0.97 -0.75 4.13 4.60 1o61A1 VAL 244 HB 0.06 -0.07 0.18 -0.04 2.12 2.25 1o61A1 VAL 244 HG13 0.04 0.01 -0.07 -0.04 0.97 0.91 1o61A1 VAL 244 HG23 0.08 0.04 0.00 -0.04 0.95 1.03 1o61A1 LEU 245 H 0.04 0.40 -0.21 -0.55 8.37 8.06 1o61A1 LEU 245 HA 0.12 0.06 0.44 -0.75 4.35 4.21 1o61A1 LEU 245 HB2 -0.08 0.05 0.14 -0.04 1.64 1.72 1o61A1 LEU 245 HB3 -0.17 0.07 0.18 -0.04 1.64 1.69 1o61A1 LEU 245 HG -0.17 -0.01 -0.32 -0.04 1.64 1.10 1o61A1 LEU 245 HD13 -0.11 0.01 -0.04 -0.04 0.93 0.75 1o61A1 LEU 245 HD23 -0.87 -0.01 -0.09 -0.04 0.89 -0.12 1o61A1 GLU 246 H 0.08 0.23 -0.05 -0.55 8.60 8.30 1o61A1 GLU 246 HA 0.17 0.08 0.39 -0.75 4.29 4.18 1o61A1 GLU 246 HB2 0.24 0.05 0.11 -0.04 2.09 2.45 1o61A1 GLU 246 HB3 0.12 0.01 0.05 -0.04 1.99 2.13 1o61A1 GLU 246 HG2 0.10 0.04 -0.01 -0.04 2.34 2.43 1o61A1 GLU 246 HG3 0.09 -0.02 -0.11 -0.04 2.34 2.26 1o61A1 GLN 247 H 0.08 0.12 -0.32 -0.55 8.47 7.80 1o61A1 GLN 247 HA 0.05 0.03 0.40 -0.75 4.36 4.08 1o61A1 GLN 247 HB2 0.06 0.16 0.13 -0.04 2.15 2.45 1o61A1 GLN 247 HB3 0.04 0.00 0.03 -0.04 2.02 2.05 1o61A1 GLN 247 HG2 0.04 0.00 0.05 -0.04 2.40 2.45 1o61A1 GLN 247 HG3 0.06 -0.06 0.06 -0.04 2.39 2.41 1o61A1 GLN 247 HE21 0.05 -0.00 0.05 -0.04 6.97 7.02 1o61A1 GLN 247 HE22 0.05 0.03 0.12 -0.04 7.69 7.86 1o61A1 ARG 248 H 0.10 0.54 -0.11 -0.55 8.46 8.44 1o61A1 ARG 248 HA 0.01 0.01 0.53 -0.75 4.34 4.14 1o61A1 ARG 248 HB2 0.26 0.13 0.23 -0.04 1.90 2.48 1o61A1 ARG 248 HB3 0.06 -0.05 0.06 -0.04 1.80 1.83 1o61A1 ARG 248 HG2 0.03 -0.07 0.07 -0.04 1.67 1.66 1o61A1 ARG 248 HG3 0.09 0.12 0.09 -0.04 1.67 1.93 1o61A1 ARG 248 HD2 0.22 0.04 -0.03 -0.04 3.22 3.40 1o61A1 ARG 248 HD3 0.18 -0.05 0.04 -0.04 3.22 3.35 1o61A1 VAL 249 H 0.19 0.63 -0.00 -0.55 8.24 8.51 1o61A1 VAL 249 HA 0.25 0.08 0.46 -0.75 4.13 4.16 1o61A1 VAL 249 HB 0.18 0.08 0.20 -0.04 2.12 2.53 1o61A1 VAL 249 HG13 0.18 0.00 -0.09 -0.04 0.97 1.02 1o61A1 VAL 249 HG23 0.31 0.02 0.07 -0.04 0.95 1.31 1o61A1 LEU 250 H 0.06 0.55 -0.15 -0.55 8.37 8.29 1o61A1 LEU 250 HA -0.00 0.01 0.43 -0.75 4.35 4.03 1o61A1 LEU 250 HB2 0.01 0.15 0.17 -0.04 1.64 1.93 1o61A1 LEU 250 HB3 -0.02 -0.07 0.05 -0.04 1.64 1.56 1o61A1 LEU 250 HG 0.05 0.24 0.09 -0.04 1.64 1.98 1o61A1 LEU 250 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.86 1o61A1 LEU 250 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.83 1o61A1 LYS 251 H -0.02 0.44 -0.18 -0.55 8.42 8.10 1o61A1 LYS 251 HA -0.13 -0.02 0.50 -0.75 4.32 3.92 1o61A1 LYS 251 HB2 -0.02 0.02 0.17 -0.04 1.87 1.99 1o61A1 LYS 251 HB3 -0.06 0.08 0.23 -0.04 1.79 1.99 1o61A1 LYS 251 HG2 -0.00 0.16 0.14 -0.04 1.46 1.71 1o61A1 LYS 251 HG3 -0.05 -0.05 -0.08 -0.04 1.46 1.25 1o61A1 LYS 251 HD2 -0.11 -0.12 0.14 -0.04 1.69 1.55 1o61A1 LYS 251 HD3 0.02 -0.03 0.06 -0.04 1.68 1.69 1o61A1 LYS 251 HE2 0.19 -0.04 -0.01 -0.04 2.99 3.09 1o61A1 LYS 251 HE3 0.33 -0.16 0.02 -0.04 2.99 3.14 1o61A1 LYS 252 H -0.09 0.67 -0.03 -0.55 8.42 8.42 1o61A1 LYS 252 HA -0.13 0.01 0.43 -0.75 4.32 3.87 1o61A1 LYS 252 HB2 -0.04 0.14 0.19 -0.04 1.87 2.12 1o61A1 LYS 252 HB3 -0.09 0.17 -0.06 -0.04 1.79 1.77 1o61A1 LYS 252 HG2 -0.43 0.04 0.09 -0.04 1.46 1.12 1o61A1 LYS 252 HG3 -0.69 -0.09 -0.03 -0.04 1.46 0.61 1o61A1 LYS 252 HD2 -0.44 0.13 0.06 -0.04 1.69 1.39 1o61A1 LYS 252 HD3 -0.36 0.01 0.10 -0.04 1.68 1.39 1o61A1 LYS 252 HE2 -1.01 -0.17 0.09 -0.04 2.99 1.86 1o61A1 LYS 252 HE3 -2.78 -0.11 0.09 -0.04 2.99 0.14 1o61A1 ARG 253 H -0.05 0.55 -0.22 -0.55 8.46 8.18 1o61A1 ARG 253 HA -0.01 -0.02 0.42 -0.75 4.34 3.98 1o61A1 ARG 253 HB2 -0.05 0.14 0.14 -0.04 1.90 2.08 1o61A1 ARG 253 HB3 -0.04 -0.10 0.03 -0.04 1.80 1.64 1o61A1 ARG 253 HG2 -0.01 -0.08 -0.04 -0.04 1.67 1.50 1o61A1 ARG 253 HG3 0.02 0.18 -0.02 -0.04 1.67 1.81 1o61A1 ARG 253 HD2 0.05 0.08 -0.05 -0.04 3.22 3.26 1o61A1 ARG 253 HD3 0.02 -0.01 -0.08 -0.04 3.22 3.11 1o61A1 GLU 254 H -0.24 0.46 -0.21 -0.55 8.60 8.06 1o61A1 GLU 254 HA -0.56 -0.01 0.44 -0.75 4.29 3.41 1o61A1 GLU 254 HB2 -0.53 0.18 0.22 -0.04 2.09 1.92 1o61A1 GLU 254 HB3 -1.53 -0.08 -0.04 -0.04 1.99 0.30 1o61A1 GLU 254 HG2 -0.40 -0.07 0.05 -0.04 2.34 1.89 1o61A1 GLU 254 HG3 -0.25 0.18 0.07 -0.04 2.34 2.29 1o61A1 ILE 255 H -0.32 0.63 -0.17 -0.55 8.25 7.84 1o61A1 ILE 255 HA 0.02 -0.05 0.40 -0.75 4.18 3.80 1o61A1 ILE 255 HB -0.01 0.23 0.17 -0.04 1.89 2.25 1o61A1 ILE 255 HG12 0.25 -0.12 -0.07 -0.04 1.49 1.51 1o61A1 ILE 255 HG13 -0.08 0.17 0.05 -0.04 1.21 1.31 1o61A1 ILE 255 HG23 0.14 -0.04 -0.11 -0.04 0.93 0.88 1o61A1 ILE 255 HD13 0.02 -0.01 -0.20 -0.04 0.88 0.65 1o61A1 TYR 256 H 0.06 0.60 -0.14 -0.55 8.29 8.26 1o61A1 TYR 256 HA 0.17 -0.02 0.41 -0.75 4.56 4.37 1o61A1 TYR 256 HB2 0.03 0.12 0.12 -0.04 3.06 3.28 1o61A1 TYR 256 HB3 -0.05 0.13 0.17 -0.04 2.98 3.19 1o61A1 TYR 256 HD2 0.05 -0.01 -0.00 -0.04 7.15 7.15 1o61A1 TYR 256 HE2 0.12 0.02 0.03 -0.04 6.85 6.99 1o61A1 GLU 257 H -0.13 0.61 -0.16 -0.55 8.60 8.37 1o61A1 GLU 257 HA -0.27 -0.02 0.42 -0.75 4.29 3.68 1o61A1 GLU 257 HB2 -0.37 0.15 0.18 -0.04 2.09 2.01 1o61A1 GLU 257 HB3 -0.21 -0.07 0.04 -0.04 1.99 1.71 1o61A1 GLU 257 HG2 -0.04 0.20 0.10 -0.04 2.34 2.56 1o61A1 GLU 257 HG3 -0.11 -0.05 0.03 -0.04 2.34 2.17 1o61A1 TRP 258 H -0.26 0.49 -0.28 -0.55 7.97 7.37 1o61A1 TRP 258 HA -0.59 0.02 0.52 -0.75 4.62 3.81 1o61A1 TRP 258 HB2 -0.28 0.15 0.18 -0.04 3.23 3.24 1o61A1 TRP 258 HB3 -0.33 -0.07 -0.01 -0.04 3.23 2.78 1o61A1 TRP 258 HD1 -0.26 -0.01 -0.02 -0.04 7.22 6.88 1o61A1 TRP 258 HE1 -0.06 -0.02 -0.01 -0.04 10.20 10.07 1o61A1 TRP 258 HE3 -0.12 0.03 -0.09 -0.04 7.59 7.37 1o61A1 TRP 258 HZ2 -0.03 -0.01 -0.01 -0.04 7.44 7.36 1o61A1 TRP 258 HZ3 -0.05 0.13 -0.26 -0.04 7.13 6.91 1o61A1 TRP 258 HH2 -0.02 0.01 -0.02 -0.04 7.19 7.12 1o61A1 TYR 259 H -0.05 0.64 -0.05 -0.55 8.29 8.28 1o61A1 TYR 259 HA 0.03 0.01 0.38 -0.75 4.56 4.22 1o61A1 TYR 259 HB2 -0.12 0.17 0.18 -0.04 3.06 3.24 1o61A1 TYR 259 HB3 0.07 -0.05 -0.10 -0.04 2.98 2.86 1o61A1 TYR 259 HD2 0.08 -0.02 -0.06 -0.04 7.15 7.10 1o61A1 TYR 259 HE2 0.04 0.07 -0.04 -0.04 6.85 6.88 1o61A1 LYS 260 H -0.57 0.60 -0.19 -0.55 8.42 7.71 1o61A1 LYS 260 HA -1.64 -0.02 0.33 -0.75 4.32 2.24 1o61A1 LYS 260 HB2 -1.09 0.06 0.09 -0.04 1.87 0.89 1o61A1 LYS 260 HB3 -0.49 0.13 0.14 -0.04 1.79 1.52 1o61A1 LYS 260 HG2 -0.30 0.00 -0.09 -0.04 1.46 1.03 1o61A1 LYS 260 HG3 -0.59 -0.04 0.07 -0.04 1.46 0.86 1o61A1 LYS 260 HD2 -0.26 0.00 -0.00 -0.04 1.69 1.39 1o61A1 LYS 260 HD3 -0.19 -0.00 0.01 -0.04 1.68 1.46 1o61A1 LYS 260 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.91 1o61A1 LYS 260 HE3 0.01 0.00 0.05 -0.04 2.99 3.02 1o61A1 GLU 261 H -0.37 0.46 -0.27 -0.55 8.60 7.88 1o61A1 GLU 261 HA -0.13 0.00 0.44 -0.75 4.29 3.86 1o61A1 GLU 261 HB2 -0.23 0.07 0.18 -0.04 2.09 2.08 1o61A1 GLU 261 HB3 -0.71 0.09 0.20 -0.04 1.99 1.53 1o61A1 GLU 261 HG2 0.01 0.00 -0.11 -0.04 2.34 2.20 1o61A1 GLU 261 HG3 -0.04 -0.04 0.06 -0.04 2.34 2.28 1o61A1 PHE 262 H -0.33 0.55 -0.08 -0.55 8.34 7.93 1o61A1 PHE 262 HA 0.10 0.10 0.61 -0.75 4.62 4.67 1o61A1 PHE 262 HB2 0.08 0.04 0.05 -0.04 3.15 3.28 1o61A1 PHE 262 HB3 0.07 -0.05 0.07 -0.04 3.06 3.12 1o61A1 PHE 262 HD2 0.07 0.03 -0.19 -0.04 7.28 7.15 1o61A1 PHE 262 HE2 -0.11 -0.04 -0.08 -0.04 7.38 7.12 1o61A1 PHE 262 HZ -0.31 -0.07 -0.01 -0.04 7.32 6.89 1o61A1 LEU 263 H 0.11 0.58 -0.06 -0.55 8.37 8.45 1o61A1 LEU 263 HA 0.30 0.19 1.00 -0.75 4.35 5.09 1o61A1 LEU 263 HB2 0.38 0.10 -0.04 -0.04 1.64 2.03 1o61A1 LEU 263 HB3 0.24 -0.12 0.06 -0.04 1.64 1.78 1o61A1 LEU 263 HG 0.25 0.01 -0.11 -0.04 1.64 1.75 1o61A1 LEU 263 HD13 -0.14 -0.02 -0.10 -0.04 0.93 0.63 1o61A1 LEU 263 HD23 0.07 0.02 -0.05 -0.04 0.89 0.89 1o61A1 GLY 264 H 0.08 0.47 -0.06 -0.55 8.43 8.38 1o61A1 GLY 264 HA2 0.31 0.05 0.40 -0.51 4.01 4.25 1o61A1 GLY 264 HA3 0.08 0.13 0.40 -0.51 4.01 4.11 1o61A1 GLU 265 H 0.26 0.09 -0.58 -0.55 8.60 7.82 1o61A1 GLU 265 HA 0.04 0.10 0.57 -0.75 4.29 4.24 1o61A1 TYR 266 H 0.47 0.44 0.04 -0.55 8.29 8.68 1o61A1 TYR 266 HA -0.01 0.19 1.02 -0.75 4.56 5.01 1o61A1 TYR 266 HB2 0.20 0.04 0.06 -0.04 3.06 3.31 1o61A1 TYR 266 HB3 -0.18 -0.06 0.07 -0.04 2.98 2.76 1o61A1 TYR 266 HD2 0.05 -0.04 -0.05 -0.04 7.15 7.07 1o61A1 TYR 266 HE2 0.04 -0.01 -0.04 -0.04 6.85 6.80 1o61A1 PHE 267 H 0.51 0.48 0.13 -0.55 8.34 8.91 1o61A1 PHE 267 HA 0.03 0.25 1.07 -0.75 4.62 5.21 1o61A1 PHE 267 HB2 0.14 0.01 -0.13 -0.04 3.15 3.14 1o61A1 PHE 267 HB3 -0.31 -0.08 -0.13 -0.04 3.06 2.49 1o61A1 PHE 267 HD2 -0.00 -0.01 -0.28 -0.04 7.28 6.95 1o61A1 PHE 267 HE2 -0.05 0.02 -0.17 -0.04 7.38 7.14 1o61A1 PHE 267 HZ -0.05 0.02 -0.14 -0.04 7.32 7.12 1o61A1 SER 268 H 0.05 0.72 0.36 -0.55 8.46 9.04 1o61A1 SER 268 HA 0.21 0.21 0.84 -0.75 4.49 4.99 1o61A1 SER 268 HB2 0.14 -0.06 0.12 -0.04 3.95 4.11 1o61A1 SER 268 HB3 0.24 -0.07 -0.06 -0.04 3.93 4.00 1o61A1 PHE 269 H 0.33 0.26 0.07 -0.55 8.34 8.45 1o61A1 PHE 269 HA 0.06 0.18 0.91 -0.75 4.62 5.01 1o61A1 PHE 269 HB2 -0.02 -0.01 0.17 -0.04 3.15 3.25 1o61A1 PHE 269 HB3 -0.01 0.04 0.04 -0.04 3.06 3.09 1o61A1 PHE 269 HD2 -0.24 0.06 -0.10 -0.04 7.28 6.97 1o61A1 PHE 269 HE2 -0.08 0.00 -0.31 -0.04 7.38 6.95 1o61A1 PHE 269 HZ -0.15 0.01 -0.32 -0.04 7.32 6.83 1o61A1 LEU 270 H -0.02 0.15 -0.05 -0.55 8.37 7.90 1o61A1 LEU 270 HA 0.07 -0.06 0.38 -0.75 4.35 3.98 1o61A1 LEU 270 HB2 -0.30 -0.01 0.08 -0.04 1.64 1.37 1o61A1 LEU 270 HB3 -0.12 0.13 0.04 -0.04 1.64 1.65 1o61A1 LEU 270 HG -0.19 -0.00 -0.04 -0.04 1.64 1.37 1o61A1 LEU 270 HD13 -0.37 0.01 -0.02 -0.04 0.93 0.51 1o61A1 LEU 270 HD23 0.16 -0.02 -0.05 -0.04 0.89 0.94 1o61A1 ASP 271 H 0.07 0.02 0.20 -0.55 8.40 8.13 1o61A1 ASP 271 HA 0.09 0.08 0.46 -0.75 4.63 4.51 1o61A1 ASP 271 HB2 0.05 -0.09 0.10 -0.04 2.71 2.73 1o61A1 ASP 271 HB3 0.05 0.13 0.07 -0.04 2.70 2.91 1o61A1 GLU 272 H 0.03 0.09 0.18 -0.55 8.60 8.36 1o61A1 GLU 272 HA -0.00 0.06 0.54 -0.75 4.29 4.13 1o61A1 GLU 272 HB2 0.02 -0.12 0.13 -0.04 2.09 2.07 1o61A1 GLU 272 HB3 -0.02 0.03 0.15 -0.04 1.99 2.11 1o61A1 GLU 272 HG2 0.02 -0.07 0.08 -0.04 2.34 2.33 1o61A1 GLU 272 HG3 0.02 0.23 -0.16 -0.04 2.34 2.39 1o61A1 LEU 273 H 0.05 0.04 0.13 -0.55 8.37 8.04 1o61A1 LEU 273 HA 0.04 0.03 0.39 -0.75 4.35 4.06 1o61A1 LEU 273 HB2 0.10 0.00 0.11 -0.04 1.64 1.82 1o61A1 LEU 273 HB3 0.09 0.07 -0.10 -0.04 1.64 1.66 1o61A1 LEU 273 HG 0.10 0.05 0.02 -0.04 1.64 1.76 1o61A1 LEU 273 HD13 0.07 -0.00 -0.01 -0.04 0.93 0.94 1o61A1 LEU 273 HD23 0.22 -0.01 -0.16 -0.04 0.89 0.90 1o61A1 GLU 274 H 0.02 0.06 0.16 -0.55 8.60 8.29 1o61A1 GLU 274 HA -0.00 0.09 0.48 -0.75 4.29 4.10 1o61A1 ASN 275 H -0.03 0.17 0.22 -0.55 8.53 8.34 1o61A1 ASN 275 HA -0.05 0.05 0.36 -0.75 4.76 4.37 1o61A1 ASN 275 HB2 -0.14 0.24 0.02 -0.04 2.88 2.96 1o61A1 ASN 275 HB3 -0.12 -0.07 0.26 -0.04 2.79 2.82 1o61A1 ASN 275 HD21 -0.03 0.03 -0.05 -0.04 7.03 6.93 1o61A1 ASN 275 HD22 -0.06 0.02 -0.15 -0.04 7.74 7.52 1o61A1 SER 276 H -0.02 0.38 -0.05 -0.55 8.46 8.23 1o61A1 SER 276 HA 0.02 -0.03 0.86 -0.75 4.49 4.60 1o61A1 SER 276 HB2 0.14 0.05 0.25 -0.04 3.95 4.35 1o61A1 SER 276 HB3 0.03 -0.02 -0.16 -0.04 3.93 3.74 1o61A1 ARG 277 H 0.14 0.81 0.28 -0.55 8.46 9.14 1o61A1 ARG 277 HA 0.05 0.17 0.95 -0.75 4.34 4.76 1o61A1 ARG 277 HB2 0.04 0.00 -0.16 -0.04 1.90 1.75 1o61A1 ARG 277 HB3 0.18 -0.09 0.16 -0.04 1.80 2.01 1o61A1 ARG 277 HG2 0.07 0.11 -0.08 -0.04 1.67 1.73 1o61A1 ARG 277 HG3 0.02 -0.01 -0.02 -0.04 1.67 1.62 1o61A1 ARG 277 HD2 0.15 -0.07 -0.02 -0.04 3.22 3.23 1o61A1 ARG 277 HD3 0.21 0.06 -0.12 -0.04 3.22 3.33 1o61A1 SER 278 H 0.04 0.15 0.12 -0.55 8.46 8.23 1o61A1 SER 278 HA 0.08 0.14 0.64 -0.75 4.49 4.59 1o61A1 SER 278 HB2 0.02 -0.08 0.13 -0.04 3.95 3.97 1o61A1 SER 278 HB3 -0.04 0.07 0.13 -0.04 3.93 4.05 1o61A1 ASN 279 H 0.12 0.19 0.15 -0.55 8.53 8.44 1o61A1 ASN 279 HA 0.17 0.21 0.45 -0.75 4.76 4.83 1o61A1 ASN 279 HB2 0.40 0.05 0.04 -0.04 2.88 3.32 1o61A1 ASN 279 HB3 0.17 -0.01 -0.37 -0.04 2.79 2.54 1o61A1 ASN 279 HD21 -0.08 0.26 -0.07 -0.04 7.03 7.10 1o61A1 ASN 279 HD22 -0.13 0.50 -0.23 -0.04 7.74 7.83 1o61A1 ARG 280 H 0.08 -0.06 -0.44 -0.55 8.46 7.49 1o61A1 ARG 280 HA 0.01 0.08 0.24 -0.75 4.34 3.92 1o61A1 ARG 280 HB2 -0.02 0.12 -0.42 -0.04 1.90 1.54 1o61A1 ARG 280 HB3 -0.08 -0.00 0.01 -0.04 1.80 1.68 1o61A1 ARG 280 HG2 -0.15 0.05 -0.22 -0.04 1.67 1.32 1o61A1 ARG 280 HG3 -0.33 0.00 -0.06 -0.04 1.67 1.24 1o61A1 ARG 280 HD2 -1.08 0.02 0.01 -0.04 3.22 2.13 1o61A1 ARG 280 HD3 -0.28 -0.02 0.01 -0.04 3.22 2.89 1o61A1 TRP 281 H 0.39 0.02 -0.38 -0.55 7.97 7.45 1o61A1 TRP 281 HA 0.05 0.13 0.24 -0.75 4.62 4.28 1o61A1 TRP 281 HB2 0.05 0.07 0.01 -0.04 3.23 3.32 1o61A1 TRP 281 HB3 0.09 -0.12 -0.08 -0.04 3.23 3.08 1o61A1 TRP 281 HD1 0.05 -0.10 -0.07 -0.04 7.22 7.06 1o61A1 TRP 281 HE1 0.03 -0.07 -0.03 -0.04 10.20 10.09 1o61A1 TRP 281 HE3 0.02 0.06 -0.06 -0.04 7.59 7.57 1o61A1 TRP 281 HZ2 0.02 -0.03 0.01 -0.04 7.44 7.40 1o61A1 TRP 281 HZ3 0.01 0.00 -0.06 -0.04 7.13 7.04 1o61A1 TRP 281 HH2 0.01 -0.02 0.00 -0.04 7.19 7.14 1o61A1 LEU 282 H 0.23 0.17 -0.42 -0.55 8.37 7.81 1o61A1 LEU 282 HA 0.02 0.17 0.73 -0.75 4.35 4.52 1o61A1 LEU 282 HB2 0.33 -0.14 -0.00 -0.04 1.64 1.78 1o61A1 LEU 282 HB3 0.04 0.09 -0.07 -0.04 1.64 1.66 1o61A1 LEU 282 HG 0.27 -0.07 -0.32 -0.04 1.64 1.48 1o61A1 LEU 282 HD13 0.20 -0.04 -0.08 -0.04 0.93 0.97 1o61A1 LEU 282 HD23 0.02 0.07 0.06 -0.04 0.89 1.00 1o61A1 SER 283 H 0.04 0.22 0.06 -0.55 8.46 8.24 1o61A1 SER 283 HA 0.24 0.08 0.68 -0.75 4.49 4.73 1o61A1 SER 283 HB2 0.05 0.03 0.03 -0.04 3.95 4.02 1o61A1 SER 283 HB3 0.17 0.02 -0.03 -0.04 3.93 4.05 1o61A1 THR 284 H 0.17 0.23 0.25 -0.55 8.28 8.38 1o61A1 THR 284 HA -0.23 0.34 1.07 -0.75 4.39 4.82 1o61A1 THR 284 HB -0.28 -0.00 0.06 -0.04 4.32 4.06 1o61A1 THR 284 HG23 -0.80 -0.00 -0.25 -0.04 1.22 0.12 1o61A1 ALA 285 H -0.24 0.44 0.36 -0.55 8.40 8.41 1o61A1 ALA 285 HA -0.49 0.21 0.74 -0.75 4.34 4.04 1o61A1 ALA 285 HB3 -0.77 0.01 -0.17 -0.04 1.41 0.44 1o61A1 LEU 286 H -0.18 0.46 0.31 -0.55 8.37 8.41 1o61A1 LEU 286 HA -0.04 0.41 1.01 -0.75 4.35 4.98 1o61A1 LEU 286 HB2 -0.17 -0.10 0.10 -0.04 1.64 1.43 1o61A1 LEU 286 HB3 -0.13 0.07 -0.07 -0.04 1.64 1.47 1o61A1 LEU 286 HG -0.25 -0.04 -0.23 -0.04 1.64 1.08 1o61A1 LEU 286 HD13 -0.86 -0.02 -0.11 -0.04 0.93 -0.10 1o61A1 LEU 286 HD23 -0.12 0.02 -0.15 -0.04 0.89 0.59 1o61A1 ILE 287 H -0.08 0.65 0.31 -0.55 8.25 8.59 1o61A1 ILE 287 HA -0.46 0.22 0.90 -0.75 4.18 4.09 1o61A1 ILE 287 HB -0.48 0.00 0.00 -0.04 1.89 1.38 1o61A1 ILE 287 HG12 -0.41 -0.01 -0.02 -0.04 1.49 1.01 1o61A1 ILE 287 HG13 -0.73 0.12 0.11 -0.04 1.21 0.68 1o61A1 ILE 287 HG23 -0.41 0.02 0.01 -0.04 0.93 0.51 1o61A1 ILE 287 HD13 -0.32 -0.01 -0.04 -0.04 0.88 0.46 1o61A1 ASN 288 H -0.21 0.34 0.24 -0.55 8.53 8.35 1o61A1 ASN 288 HA -0.05 0.06 0.36 -0.75 4.76 4.38 1o61A1 ASN 288 HB2 -0.17 0.05 -0.12 -0.04 2.88 2.60 1o61A1 ASN 288 HB3 0.03 -0.02 0.22 -0.04 2.79 2.98 1o61A1 ASN 288 HD21 -0.04 0.05 0.09 -0.04 7.03 7.08 1o61A1 ASN 288 HD22 -0.10 0.04 0.22 -0.04 7.74 7.86 1o61A1 PHE 289 H 0.11 0.16 -0.21 -0.55 8.34 7.84 1o61A1 PHE 289 HA 0.02 0.21 0.95 -0.75 4.62 5.05 1o61A1 PHE 289 HB2 0.03 0.11 -0.27 -0.04 3.15 2.98 1o61A1 PHE 289 HB3 0.01 0.00 -0.13 -0.04 3.06 2.90 1o61A1 PHE 289 HD2 0.09 0.05 -0.17 -0.04 7.28 7.21 1o61A1 PHE 289 HE2 0.13 -0.03 -0.16 -0.04 7.38 7.27 1o61A1 PHE 289 HZ 0.21 -0.06 -0.13 -0.04 7.32 7.30 1o61A1 ASP 290 H -0.84 0.28 0.13 -0.55 8.40 7.43 1o61A1 ASP 290 HA -0.36 0.18 0.77 -0.75 4.63 4.47 1o61A1 ASP 290 HB2 -0.16 0.14 -0.17 -0.04 2.71 2.47 1o61A1 ASP 290 HB3 -0.23 -0.01 0.04 -0.04 2.70 2.46 1o61A1 LYS 291 H -0.25 0.25 0.11 -0.55 8.42 7.98 1o61A1 LYS 291 HA -0.14 0.04 0.37 -0.75 4.32 3.84 1o61A1 ASN 292 H -0.15 0.07 -0.41 -0.55 8.53 7.48 1o61A1 ASN 292 HA -0.04 0.11 0.41 -0.75 4.76 4.49 1o61A1 ASN 292 HB2 -0.04 0.07 0.09 -0.04 2.88 2.96 1o61A1 ASN 292 HB3 -0.05 -0.03 0.05 -0.04 2.79 2.72 1o61A1 ASN 292 HD21 -0.06 0.03 -0.06 -0.04 7.03 6.90 1o61A1 ASN 292 HD22 -0.04 0.02 -0.03 -0.04 7.74 7.65 1o61A1 GLU 293 H -0.20 0.47 -0.43 -0.55 8.60 7.90 1o61A1 GLU 293 HA -0.03 0.13 0.54 -0.75 4.29 4.18 1o61A1 GLU 293 HB2 -0.15 0.13 0.12 -0.04 2.09 2.15 1o61A1 GLU 293 HB3 0.06 -0.07 0.04 -0.04 1.99 1.97 1o61A1 GLU 293 HG2 -0.02 0.02 0.03 -0.04 2.34 2.34 1o61A1 GLU 293 HG3 -0.11 -0.06 0.01 -0.04 2.34 2.13 1o61A1 LEU 294 H 0.02 0.39 -0.23 -0.55 8.37 8.00 1o61A1 LEU 294 HA 0.03 -0.06 0.43 -0.75 4.35 4.00 1o61A1 LEU 294 HB2 0.08 0.19 0.10 -0.04 1.64 1.97 1o61A1 LEU 294 HB3 0.08 -0.14 0.05 -0.04 1.64 1.59 1o61A1 LEU 294 HG 0.33 0.03 0.05 -0.04 1.64 2.00 1o61A1 LEU 294 HD13 0.27 -0.02 0.04 -0.04 0.93 1.18 1o61A1 LEU 294 HD23 0.24 -0.02 -0.07 -0.04 0.89 1.00 1o61A1 ASN 295 H -0.02 -0.06 0.16 -0.55 8.53 8.07 1o61A1 ASN 295 HA -0.01 -0.01 0.51 -0.75 4.76 4.49 1o61A1 ASN 295 HB2 0.01 0.23 0.05 -0.04 2.88 3.13 1o61A1 ASN 295 HB3 0.01 0.03 0.18 -0.04 2.79 2.97 1o61A1 ASN 295 HD21 0.04 -0.11 -0.03 -0.04 7.03 6.89 1o61A1 ASN 295 HD22 0.03 0.15 -0.12 -0.04 7.74 7.76 1o61A1 ALA 296 H -0.02 0.06 0.09 -0.55 8.40 7.99 1o61A1 ALA 296 HA -0.00 0.16 0.40 -0.75 4.34 4.14 1o61A1 ALA 296 HB3 -0.01 -0.00 0.06 -0.04 1.41 1.42 1o61A1 CYS 297 H -0.01 0.22 -0.15 -0.55 8.50 8.01 1o61A1 CYS 297 HA -0.00 0.26 0.58 -0.75 4.58 4.66 1o61A1 CYS 297 HB2 -0.01 -0.05 0.01 -0.04 2.97 2.88 1o61A1 CYS 297 HB3 -0.01 0.12 -0.32 -0.04 2.97 2.72 1o61A1 GLN 298 H -0.00 0.22 -0.07 -0.55 8.47 8.07 1o61A1 GLN 298 HA 0.02 0.19 0.69 -0.75 4.36 4.50 1o61A1 GLN 298 HB2 0.01 0.07 -0.08 -0.04 2.15 2.11 1o61A1 GLN 298 HB3 0.01 0.02 0.12 -0.04 2.02 2.14 1o61A1 GLN 298 HG2 0.04 0.02 -0.07 -0.04 2.40 2.36 1o61A1 GLN 298 HG3 0.04 -0.06 -0.00 -0.04 2.39 2.33 1o61A1 GLN 298 HE21 0.01 0.00 -0.03 -0.04 6.97 6.91 1o61A1 GLN 298 HE22 0.03 0.03 -0.03 -0.04 7.69 7.68 1o61A1 LYS 299 H -0.01 0.42 0.24 -0.55 8.42 8.52 1o61A1 LYS 299 HA -0.01 0.24 0.91 -0.75 4.32 4.70 1o61A1 LYS 299 HB2 -0.05 0.14 0.06 -0.04 1.87 1.98 1o61A1 LYS 299 HB3 -0.02 0.04 -0.12 -0.04 1.79 1.64 1o61A1 LYS 299 HG2 -0.04 -0.13 -0.10 -0.04 1.46 1.15 1o61A1 LYS 299 HG3 -0.07 -0.07 -0.19 -0.04 1.46 1.09 1o61A1 LYS 299 HD2 -0.04 0.11 -0.12 -0.04 1.69 1.60 1o61A1 LYS 299 HD3 -0.03 0.03 -0.10 -0.04 1.68 1.55 1o61A1 LYS 299 HE2 -0.03 -0.10 -0.14 -0.04 2.99 2.68 1o61A1 LYS 299 HE3 -0.06 -0.05 -0.15 -0.04 2.99 2.70 1o61A1 ASP 300 H -0.09 0.25 0.23 -0.55 8.40 8.24 1o61A1 ASP 300 HA -0.48 0.25 1.13 -0.75 4.63 4.78 1o61A1 ASP 300 HB2 -0.69 0.07 0.07 -0.04 2.71 2.13 1o61A1 ASP 300 HB3 -0.52 -0.04 0.02 -0.04 2.70 2.12 1o61A1 ILE 301 H -0.25 0.61 0.41 -0.55 8.25 8.47 1o61A1 ILE 301 HA -0.09 0.21 0.86 -0.75 4.18 4.41 1o61A1 ILE 301 HB -0.04 0.07 0.02 -0.04 1.89 1.90 1o61A1 ILE 301 HG12 -0.11 -0.05 -0.12 -0.04 1.49 1.17 1o61A1 ILE 301 HG13 -0.04 0.02 -0.53 -0.04 1.21 0.61 1o61A1 ILE 301 HG23 -0.07 -0.01 -0.32 -0.04 0.93 0.48 1o61A1 ILE 301 HD13 0.00 0.00 -0.18 -0.04 0.88 0.66 1o61A1 ASN 302 H -0.03 0.23 0.13 -0.55 8.53 8.31 1o61A1 ASN 302 HA -0.00 0.28 0.65 -0.75 4.76 4.93 1o61A1 ASN 302 HB2 -0.01 -0.06 0.14 -0.04 2.88 2.92 1o61A1 ASN 302 HB3 0.01 0.08 0.03 -0.04 2.79 2.86 1o61A1 ASN 302 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.95 1o61A1 ASN 302 HD22 -0.01 -0.03 0.02 -0.04 7.74 7.68 1o61A1 ILE 303 H 0.05 0.77 0.07 -0.55 8.25 8.59 1o61A1 ILE 303 HA 0.04 0.02 0.32 -0.75 4.18 3.81 1o61A1 ILE 303 HB 0.10 0.14 0.03 -0.04 1.89 2.12 1o61A1 ILE 303 HG12 0.09 -0.03 -0.04 -0.04 1.49 1.47 1o61A1 ILE 303 HG13 0.09 0.13 -0.13 -0.04 1.21 1.25 1o61A1 ILE 303 HG23 0.05 0.03 -0.49 -0.04 0.93 0.47 1o61A1 ILE 303 HD13 0.09 -0.02 -0.21 -0.04 0.88 0.70 1o61A1 SER 304 H 0.03 0.38 0.16 -0.55 8.46 8.49 1o61A1 SER 304 HA 0.01 0.05 0.57 -0.75 4.49 4.36 1o61A1 SER 304 HB2 0.00 -0.01 0.07 -0.04 3.95 3.98 1o61A1 SER 304 HB3 0.01 0.07 -0.04 -0.04 3.93 3.93 1o61A1 GLN 305 H -0.01 0.08 0.01 -0.55 8.47 8.00 1o61A1 GLN 305 HA -0.03 0.17 0.08 -0.75 4.36 3.83 1o61A1 GLN 305 HB2 -0.03 -0.09 0.03 -0.04 2.15 2.02 1o61A1 GLN 305 HB3 -0.02 0.01 0.02 -0.04 2.02 1.99 1o61A1 GLN 305 HG2 -0.05 0.12 0.16 -0.04 2.40 2.59 1o61A1 GLN 305 HG3 -0.03 -0.09 0.04 -0.04 2.39 2.27 1o61A1 GLN 305 HE21 -0.03 -0.07 -0.27 -0.04 6.97 6.56 1o61A1 GLN 305 HE22 -0.04 -0.00 -0.07 -0.04 7.69 7.53 1o61A1 LYS 306 H -0.05 0.59 0.29 -0.55 8.42 8.70 1o61A1 LYS 306 HA -0.02 0.03 0.63 -0.75 4.32 4.21 1o61A1 LYS 306 HB2 -0.01 0.11 -0.10 -0.04 1.87 1.83 1o61A1 LYS 306 HB3 -0.03 -0.04 -0.02 -0.04 1.79 1.66 1o61A1 LYS 306 HG2 -0.03 0.21 -0.32 -0.04 1.46 1.27 1o61A1 LYS 306 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.43 1o61A1 LYS 306 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 1o61A1 LYS 306 HD3 0.00 -0.10 -0.10 -0.04 1.68 1.45 1o61A1 LYS 306 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1o61A1 LYS 306 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 1o61A1 ASN 307 H -0.02 0.12 0.14 -0.55 8.53 8.23 1o61A1 ASN 307 HA -0.05 0.12 0.68 -0.75 4.76 4.76 1o61A1 ASN 307 HB2 0.00 0.00 0.02 -0.04 2.88 2.87 1o61A1 ASN 307 HB3 0.01 0.03 0.02 -0.04 2.79 2.81 1o61A1 ASN 307 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.98 1o61A1 ASN 307 HD22 0.00 0.01 -0.00 -0.04 7.74 7.71 1o61A1 ILE 308 H -0.03 0.23 0.11 -0.55 8.25 8.02 1o61A1 ILE 308 HA 0.04 0.16 0.86 -0.75 4.18 4.49 1o61A1 ILE 308 HB -0.22 -0.01 0.05 -0.04 1.89 1.66 1o61A1 ILE 308 HG12 -0.06 0.06 -0.15 -0.04 1.49 1.29 1o61A1 ILE 308 HG13 -0.20 0.03 -0.39 -0.04 1.21 0.61 1o61A1 ILE 308 HG23 0.24 0.03 -0.14 -0.04 0.93 1.02 1o61A1 ILE 308 HD13 -0.30 -0.03 -0.04 -0.04 0.88 0.46 1o61A1 THR 309 H 0.09 0.14 0.05 -0.55 8.28 8.01 1o61A1 THR 309 HA 0.10 0.04 0.53 -0.75 4.39 4.31 1o61A1 THR 309 HB 0.05 -0.02 0.09 -0.04 4.32 4.40 1o61A1 THR 309 HG23 0.03 0.07 -0.09 -0.04 1.22 1.19 1o61A1 LEU 310 H 0.10 0.08 0.20 -0.55 8.37 8.20 1o61A1 LEU 310 HA 0.05 0.15 0.57 -0.75 4.35 4.36 1o61A1 LEU 310 HB2 0.04 -0.07 0.19 -0.04 1.64 1.75 1o61A1 LEU 310 HB3 0.02 0.02 -0.02 -0.04 1.64 1.61 1o61A1 LEU 310 HG -0.13 0.08 0.05 -0.04 1.64 1.60 1o61A1 LEU 310 HD13 -0.34 0.01 0.01 -0.04 0.93 0.57 1o61A1 LEU 310 HD23 -0.05 -0.03 -0.00 -0.04 0.89 0.77 1o61A1 HIS 311 H 0.13 0.76 0.40 -0.55 8.41 9.15 1o61A1 HIS 311 HA 0.02 0.08 0.46 -0.75 4.63 4.44 1o61A1 HIS 311 HB2 0.02 0.14 0.11 -0.04 3.26 3.49 1o61A1 HIS 311 HB3 -0.00 -0.13 0.21 -0.04 3.20 3.24 1o61A1 HIS 311 HD2 0.03 0.04 0.03 -0.04 6.97 7.03 1o61A1 HIS 311 HE1 -0.01 0.05 0.04 -0.04 7.75 7.79 1o61A1 PRO 312 HA 0.01 0.08 0.43 -0.51 4.44 4.44 1o61A1 PRO 312 HB2 -0.05 0.02 0.09 -0.04 2.28 2.30 1o61A1 PRO 312 HB3 -0.03 0.05 0.09 -0.04 2.02 2.09 1o61A1 PRO 312 HG2 -0.18 0.05 0.11 -0.04 2.03 1.96 1o61A1 PRO 312 HG3 -0.10 0.07 0.12 -0.04 2.03 2.08 1o61A1 PRO 312 HD2 -1.12 0.08 0.23 -0.04 3.68 2.83 1o61A1 PRO 312 HD3 -0.32 0.17 0.26 -0.04 3.65 3.72 1o61A1 LYS 313 H 0.55 0.13 -0.17 -0.55 8.42 8.38 1o61A1 LYS 313 HA 0.08 0.14 0.40 -0.75 4.32 4.19 1o61A1 LYS 313 HB2 0.02 -0.04 0.04 -0.04 1.87 1.85 1o61A1 LYS 313 HB3 0.02 0.05 0.01 -0.04 1.79 1.83 1o61A1 LYS 313 HG2 0.08 0.12 0.05 -0.04 1.46 1.67 1o61A1 LYS 313 HG3 0.27 -0.09 0.05 -0.04 1.46 1.64 1o61A1 LYS 313 HD2 -0.03 -0.06 0.02 -0.04 1.69 1.58 1o61A1 LYS 313 HD3 -0.03 0.06 0.06 -0.04 1.68 1.73 1o61A1 LYS 313 HE2 0.07 0.15 0.07 -0.04 2.99 3.24 1o61A1 LYS 313 HE3 0.16 -0.07 0.04 -0.04 2.99 3.08 1o61A1 ILE 314 H 0.16 0.17 -0.30 -0.55 8.25 7.73 1o61A1 ILE 314 HA 0.04 0.06 0.40 -0.75 4.18 3.93 1o61A1 ILE 314 HB 0.03 0.09 0.13 -0.04 1.89 2.10 1o61A1 ILE 314 HG12 -0.02 -0.15 0.04 -0.04 1.49 1.32 1o61A1 ILE 314 HG13 -0.01 0.11 -0.03 -0.04 1.21 1.24 1o61A1 ILE 314 HG23 -0.06 0.02 -0.12 -0.04 0.93 0.73 1o61A1 ILE 314 HD13 0.04 0.01 -0.19 -0.04 0.88 0.70 1o61A1 SER 315 H 0.04 0.52 -0.12 -0.55 8.46 8.35 1o61A1 SER 315 HA -0.00 0.03 0.42 -0.75 4.49 4.18 1o61A1 SER 315 HB2 0.01 -0.03 0.02 -0.04 3.95 3.90 1o61A1 SER 315 HB3 0.02 -0.03 0.05 -0.04 3.93 3.93 1o61A1 LYS 316 H 0.03 0.47 -0.25 -0.55 8.42 8.12 1o61A1 LYS 316 HA 0.01 0.02 0.46 -0.75 4.32 4.05 1o61A1 LYS 316 HB2 0.02 0.04 0.10 -0.04 1.87 1.99 1o61A1 LYS 316 HB3 0.03 0.10 0.07 -0.04 1.79 1.95 1o61A1 LYS 316 HG2 0.01 -0.03 -0.09 -0.04 1.46 1.30 1o61A1 LYS 316 HG3 0.01 -0.07 0.05 -0.04 1.46 1.41 1o61A1 LYS 316 HD2 0.01 -0.07 -0.01 -0.04 1.69 1.59 1o61A1 LYS 316 HD3 0.02 0.17 -0.02 -0.04 1.68 1.81 1o61A1 LYS 316 HE2 0.00 -0.09 0.01 -0.04 2.99 2.88 1o61A1 LYS 316 HE3 0.01 0.03 0.02 -0.04 2.99 3.00 1o61A1 LEU 317 H 0.03 0.49 -0.23 -0.55 8.37 8.11 1o61A1 LEU 317 HA 0.01 0.01 0.40 -0.75 4.35 4.02 1o61A1 LEU 317 HB2 0.06 0.12 0.12 -0.04 1.64 1.90 1o61A1 LEU 317 HB3 0.02 0.10 0.20 -0.04 1.64 1.92 1o61A1 LEU 317 HG -0.02 -0.03 -0.24 -0.04 1.64 1.32 1o61A1 LEU 317 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 1o61A1 LEU 317 HD23 0.08 -0.01 -0.09 -0.04 0.89 0.83 1o61A1 ILE 318 H -0.01 0.61 -0.11 -0.55 8.25 8.19 1o61A1 ILE 318 HA -0.03 -0.01 0.32 -0.75 4.18 3.70 1o61A1 ILE 318 HB -0.02 0.08 0.10 -0.04 1.89 2.01 1o61A1 ILE 318 HG12 -0.06 -0.08 -0.15 -0.04 1.49 1.17 1o61A1 ILE 318 HG13 -0.04 0.19 0.03 -0.04 1.21 1.35 1o61A1 ILE 318 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1o61A1 ILE 318 HD13 -0.07 -0.02 -0.11 -0.04 0.88 0.63 1o61A1 GLU 319 H -0.01 0.40 -0.33 -0.55 8.60 8.12 1o61A1 GLU 319 HA -0.01 -0.01 0.43 -0.75 4.29 3.96 1o61A1 GLU 319 HB2 -0.00 -0.00 0.13 -0.04 2.09 2.18 1o61A1 GLU 319 HB3 0.00 0.13 0.23 -0.04 1.99 2.31 1o61A1 GLU 319 HG2 0.00 -0.02 -0.01 -0.04 2.34 2.26 1o61A1 GLU 319 HG3 -0.00 0.01 -0.30 -0.04 2.34 2.01 1o61A1 ASP 320 H -0.00 0.80 0.04 -0.55 8.40 8.69 1o61A1 ASP 320 HA -0.01 -0.02 0.42 -0.75 4.63 4.27 1o61A1 ASP 320 HB2 -0.01 0.07 0.21 -0.04 2.71 2.94 1o61A1 ASP 320 HB3 -0.01 -0.03 0.01 -0.04 2.70 2.63 1o61A1 LEU 321 H -0.01 0.72 0.01 -0.55 8.37 8.54 1o61A1 LEU 321 HA -0.02 -0.03 0.37 -0.75 4.35 3.92 1o61A1 LEU 321 HB2 -0.02 0.12 0.06 -0.04 1.64 1.75 1o61A1 LEU 321 HB3 -0.02 -0.04 -0.05 -0.04 1.64 1.49 1o61A1 LEU 321 HG -0.02 0.07 -0.01 -0.04 1.64 1.63 1o61A1 LEU 321 HD13 -0.04 -0.03 -0.14 -0.04 0.93 0.68 1o61A1 LEU 321 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.75 1o61A1 LYS 322 H -0.01 0.39 -0.54 -0.55 8.42 7.70 1o61A1 LYS 322 HA -0.01 0.04 0.45 -0.75 4.32 4.04 1o61A1 LYS 322 HB2 -0.01 0.31 0.27 -0.04 1.87 2.40 1o61A1 LYS 322 HB3 -0.01 0.19 0.19 -0.04 1.79 2.13 1o61A1 ASN 323 H -0.01 0.55 -0.14 -0.55 8.53 8.39 1o61A1 ASN 323 HA -0.01 0.03 0.59 -0.75 4.76 4.61 1o61A1 ASN 323 HB2 -0.01 0.16 0.14 -0.04 2.88 3.13 1o61A1 ASN 323 HB3 -0.01 -0.09 0.14 -0.04 2.79 2.79 1o61A1 ASN 323 HD21 -0.00 -0.09 -0.08 -0.04 7.03 6.81 1o61A1 ASN 323 HD22 -0.01 -0.01 0.02 -0.04 7.74 7.70 1o61A1 LYS 324 H -0.01 0.38 -0.46 -0.55 8.42 7.77 1o61A1 LYS 324 HA -0.01 0.13 0.79 -0.75 4.32 4.47 1o61A1 GLN 325 H -0.01 0.31 -0.44 -0.55 8.47 7.78 1o61A1 GLN 325 HA -0.01 0.06 0.28 -0.75 4.36 3.93 1o61A1 ILE 326 H -0.01 0.66 -0.13 -0.55 8.25 8.22 1o61A1 ILE 326 HA -0.01 0.09 0.90 -0.75 4.18 4.41 1o61A1 ILE 326 HB -0.01 0.05 0.06 -0.04 1.89 1.94 1o61A1 ILE 326 HG12 -0.00 -0.07 -0.03 -0.04 1.49 1.35 1o61A1 ILE 326 HG13 -0.00 -0.02 -0.04 -0.04 1.21 1.10 1o61A1 ILE 326 HG23 -0.00 -0.03 -0.25 -0.04 0.93 0.60 1o61A1 ILE 326 HD13 -0.02 -0.00 -0.21 -0.04 0.88 0.61 1o61A1 GLU 327 H -0.01 0.11 0.10 -0.55 8.60 8.26 1o61A1 GLU 327 HA -0.02 0.20 0.83 -0.75 4.29 4.54 1o61A1 THR 328 H -0.04 0.31 0.24 -0.55 8.28 8.23 1o61A1 THR 328 HA -0.07 0.23 0.86 -0.75 4.39 4.65 1o61A1 THR 328 HB -0.10 0.03 0.06 -0.04 4.32 4.27 1o61A1 THR 328 HG23 -0.07 -0.01 -0.23 -0.04 1.22 0.87 1o61A1 ARG 329 H -0.12 0.46 0.30 -0.55 8.46 8.55 1o61A1 ARG 329 HA -0.09 0.19 0.86 -0.75 4.34 4.55 1o61A1 ARG 329 HB2 -0.15 -0.08 -0.04 -0.04 1.90 1.60 1o61A1 ARG 329 HB3 -0.14 0.11 0.06 -0.04 1.80 1.79 1o61A1 ARG 329 HG2 -0.07 0.08 0.01 -0.04 1.67 1.65 1o61A1 ARG 329 HG3 -0.07 -0.05 -0.56 -0.04 1.67 0.94 1o61A1 ARG 329 HD2 -0.11 -0.07 -0.12 -0.04 3.22 2.89 1o61A1 ARG 329 HD3 -0.12 -0.00 -0.05 -0.04 3.22 3.01 1o61A1 PRO 330 HA -0.25 0.19 0.53 -0.51 4.44 4.41 1o61A1 PRO 330 HB2 -0.58 0.08 0.08 -0.04 2.28 1.81 1o61A1 PRO 330 HB3 -0.33 0.04 0.12 -0.04 2.02 1.81 1o61A1 PRO 330 HG2 -0.01 0.02 -0.01 -0.04 2.03 1.99 1o61A1 PRO 330 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 1o61A1 PRO 330 HD2 -0.08 0.05 0.24 -0.04 3.68 3.85 1o61A1 PRO 330 HD3 -0.08 0.15 0.16 -0.04 3.65 3.84 1o61A1 LEU 331 H -0.22 0.19 0.04 -0.55 8.37 7.84 1o61A1 LEU 331 HA -0.16 0.07 0.40 -0.75 4.35 3.91 1o61A1 LEU 331 HB2 0.28 0.05 -0.10 -0.04 1.64 1.83 1o61A1 LEU 331 HB3 0.22 -0.15 0.03 -0.04 1.64 1.69 1o61A1 LEU 331 HG -0.10 0.08 -0.16 -0.04 1.64 1.42 1o61A1 LEU 331 HD13 -0.03 0.00 -0.12 -0.04 0.93 0.74 1o61A1 LEU 331 HD23 -0.32 0.02 -0.28 -0.04 0.89 0.26 1o61A1 TRP 332 H -0.11 0.02 0.00 -0.55 7.97 7.34 1o61A1 TRP 332 HA 0.07 0.09 0.32 -0.75 4.62 4.34 1o61A1 TRP 332 HB2 -0.69 -0.09 -0.11 -0.04 3.23 2.30 1o61A1 TRP 332 HB3 -0.16 0.18 -0.16 -0.04 3.23 3.04 1o61A1 TRP 332 HD1 -0.82 0.02 -0.11 -0.04 7.22 6.27 1o61A1 TRP 332 HE1 -0.77 -0.05 -0.06 -0.04 10.20 9.27 1o61A1 TRP 332 HE3 0.10 0.07 -0.02 -0.04 7.59 7.70 1o61A1 TRP 332 HZ2 -0.25 -0.02 -0.07 -0.04 7.44 7.06 1o61A1 TRP 332 HZ3 0.27 0.04 -0.01 -0.04 7.13 7.40 1o61A1 TRP 332 HH2 -0.71 0.03 -0.04 -0.04 7.19 6.42 1o61A1 LYS 333 H 0.33 0.15 0.11 -0.55 8.42 8.45 1o61A1 LYS 333 HA -0.10 0.11 0.69 -0.75 4.32 4.26 1o61A1 LYS 333 HB2 -0.18 0.09 0.05 -0.04 1.87 1.79 1o61A1 LYS 333 HB3 -0.00 -0.05 0.15 -0.04 1.79 1.84 1o61A1 LYS 333 HG2 -0.21 0.04 -0.21 -0.04 1.46 1.04 1o61A1 LYS 333 HG3 -0.56 -0.02 -0.02 -0.04 1.46 0.82 1o61A1 LYS 333 HD2 -0.34 0.02 0.01 -0.04 1.69 1.35 1o61A1 LYS 333 HD3 -0.12 -0.05 -0.01 -0.04 1.68 1.46 1o61A1 LYS 333 HE2 -0.30 -0.03 0.02 -0.04 2.99 2.63 1o61A1 LYS 333 HE3 -0.15 -0.08 0.08 -0.04 2.99 2.80 1o61A1 ALA 334 H 0.08 0.14 -0.01 -0.55 8.40 8.06 1o61A1 ALA 334 HA 0.08 0.15 0.29 -0.75 4.34 4.11 1o61A1 ALA 334 HB3 -0.10 -0.04 -0.12 -0.04 1.41 1.11 1o61A1 MET 335 H -0.13 0.71 0.29 -0.55 8.47 8.79 1o61A1 MET 335 HA -0.13 0.09 0.40 -0.75 4.52 4.12 1o61A1 MET 335 HB2 -0.92 -0.07 0.09 -0.04 2.15 1.22 1o61A1 MET 335 HB3 -1.15 0.04 0.00 -0.04 2.03 0.88 1o61A1 MET 335 HG2 -0.15 0.14 0.06 -0.04 2.63 2.64 1o61A1 MET 335 HG3 -0.18 0.04 -0.06 -0.04 2.56 2.32 1o61A1 MET 335 HE3 -0.05 -0.01 -0.06 -0.04 2.10 1.94 1o61A1 HIS 336 H -0.21 -0.04 -0.36 -0.55 8.41 7.26 1o61A1 HIS 336 HA -0.19 0.21 0.31 -0.75 4.63 4.21 1o61A1 HIS 336 HB2 -0.04 0.10 -0.02 -0.04 3.26 3.26 1o61A1 HIS 336 HB3 -0.07 -0.07 -0.08 -0.04 3.20 2.94 1o61A1 HIS 336 HD2 -0.03 0.14 -0.28 -0.04 6.97 6.76 1o61A1 HIS 336 HE1 0.01 -0.21 -0.10 -0.04 7.75 7.40 1o61A1 THR 337 H -0.29 0.34 -0.74 -0.55 8.28 7.05 1o61A1 THR 337 HA -0.08 0.33 0.85 -0.75 4.39 4.73 1o61A1 THR 337 HB -0.15 0.18 0.15 -0.04 4.32 4.45 1o61A1 THR 337 HG23 -0.40 -0.05 -0.23 -0.04 1.22 0.49 1o61A1 GLN 338 H -0.08 0.41 -0.17 -0.55 8.47 8.09 1o61A1 GLN 338 HA -0.07 0.13 0.74 -0.75 4.36 4.40 1o61A1 GLN 338 HB2 0.02 0.07 0.11 -0.04 2.15 2.31 1o61A1 GLN 338 HB3 -0.09 -0.11 0.02 -0.04 2.02 1.79 1o61A1 GLN 338 HG2 -0.09 0.11 -0.05 -0.04 2.40 2.33 1o61A1 GLN 338 HG3 -0.02 -0.06 -0.01 -0.04 2.39 2.26 1o61A1 GLN 338 HE21 -0.01 -0.05 -0.02 -0.04 6.97 6.84 1o61A1 GLN 338 HE22 -0.03 0.33 -0.12 -0.04 7.69 7.82 1o61A1 GLU 339 H -0.06 0.19 0.15 -0.55 8.60 8.32 1o61A1 GLU 339 HA -0.04 0.05 0.28 -0.75 4.29 3.84 1o61A1 GLU 339 HB2 -0.04 0.02 0.12 -0.04 2.09 2.15 1o61A1 GLU 339 HB3 -0.06 -0.02 0.11 -0.04 1.99 1.97 1o61A1 GLU 339 HG2 -0.04 0.03 -0.02 -0.04 2.34 2.26 1o61A1 GLU 339 HG3 -0.05 0.05 -0.22 -0.04 2.34 2.07 1o61A1 VAL 340 H -0.18 0.02 -0.23 -0.55 8.24 7.30 1o61A1 VAL 340 HA -0.20 0.10 0.32 -0.75 4.13 3.61 1o61A1 VAL 340 HB -0.29 -0.03 0.06 -0.04 2.12 1.83 1o61A1 VAL 340 HG13 -0.85 -0.02 -0.11 -0.04 0.97 -0.04 1o61A1 VAL 340 HG23 -0.49 0.02 -0.05 -0.04 0.95 0.39 1o61A1 PHE 341 H -0.12 0.27 -0.48 -0.55 8.34 7.45 1o61A1 PHE 341 HA 0.04 0.25 0.77 -0.75 4.62 4.92 1o61A1 PHE 341 HB2 -0.13 0.12 -0.01 -0.04 3.15 3.09 1o61A1 PHE 341 HB3 0.10 -0.04 0.07 -0.04 3.06 3.16 1o61A1 PHE 341 HD2 -0.07 0.11 -0.03 -0.04 7.28 7.24 1o61A1 PHE 341 HE2 -0.03 -0.02 -0.09 -0.04 7.38 7.20 1o61A1 PHE 341 HZ 0.01 -0.07 -0.16 -0.04 7.32 7.06 1o61A1 LYS 342 H 0.01 0.45 -0.41 -0.55 8.42 7.92 1o61A1 LYS 342 HA 0.05 0.05 0.15 -0.75 4.32 3.81 1o61A1 LYS 342 HB2 -0.00 -0.08 0.13 -0.04 1.87 1.87 1o61A1 LYS 342 HB3 0.00 0.03 0.10 -0.04 1.79 1.88 1o61A1 LYS 342 HG2 0.02 0.03 -0.23 -0.04 1.46 1.23 1o61A1 LYS 342 HG3 0.01 0.03 0.09 -0.04 1.46 1.55 1o61A1 LYS 342 HD2 -0.01 -0.09 0.04 -0.04 1.69 1.60 1o61A1 LYS 342 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 1o61A1 LYS 342 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1o61A1 LYS 342 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1o61A1 GLY 343 H 0.05 0.66 0.24 -0.55 8.43 8.83 1o61A1 GLY 343 HA2 0.03 -0.05 0.36 -0.51 4.01 3.84 1o61A1 GLY 343 HA3 0.04 0.13 0.64 -0.51 4.01 4.30 1o61A1 ALA 344 H 0.13 0.58 -0.25 -0.55 8.40 8.31 1o61A1 ALA 344 HA 0.08 0.08 0.54 -0.75 4.34 4.28 1o61A1 ALA 344 HB3 0.22 0.04 0.09 -0.04 1.41 1.72 1o61A1 LYS 345 H 0.04 0.21 0.27 -0.55 8.42 8.38 1o61A1 LYS 345 HA -0.02 0.28 0.78 -0.75 4.32 4.61 1o61A1 LYS 345 HB2 0.01 0.04 0.16 -0.04 1.87 2.04 1o61A1 LYS 345 HB3 0.03 -0.05 0.15 -0.04 1.79 1.87 1o61A1 LYS 345 HG2 0.04 0.01 -0.02 -0.04 1.46 1.45 1o61A1 LYS 345 HG3 -0.18 -0.07 -0.05 -0.04 1.46 1.12 1o61A1 LYS 345 HD2 -0.12 0.26 0.09 -0.04 1.69 1.88 1o61A1 LYS 345 HD3 -0.04 0.01 0.00 -0.04 1.68 1.60 1o61A1 LYS 345 HE2 -0.08 0.03 -0.04 -0.04 2.99 2.85 1o61A1 LYS 345 HE3 -0.42 -0.10 -0.03 -0.04 2.99 2.40 1o61A1 ALA 346 H -0.13 0.54 0.39 -0.55 8.40 8.65 1o61A1 ALA 346 HA 0.13 0.24 0.83 -0.75 4.34 4.79 1o61A1 ALA 346 HB3 0.06 -0.02 -0.12 -0.04 1.41 1.28 1o61A1 TYR 347 H 0.19 0.64 0.36 -0.55 8.29 8.93 1o61A1 TYR 347 HA -0.04 0.33 1.12 -0.75 4.56 5.21 1o61A1 TYR 347 HB2 -0.02 -0.07 0.23 -0.04 3.06 3.16 1o61A1 TYR 347 HB3 -0.03 -0.03 0.03 -0.04 2.98 2.91 1o61A1 TYR 347 HD2 -0.02 0.01 -0.14 -0.04 7.15 6.96 1o61A1 TYR 347 HE2 -0.02 0.05 -0.13 -0.04 6.85 6.70 1o61A1 LEU 348 H -0.06 0.91 0.36 -0.55 8.37 9.03 1o61A1 LEU 348 HA -0.09 0.01 1.11 -0.75 4.35 4.63 1o61A1 LEU 348 HB2 -0.11 0.08 -0.07 -0.04 1.64 1.50 1o61A1 LEU 348 HB3 -0.21 -0.24 0.08 -0.04 1.64 1.22 1o61A1 LEU 348 HG -0.20 0.18 -0.19 -0.04 1.64 1.39 1o61A1 LEU 348 HD13 -0.19 0.03 -0.13 -0.04 0.93 0.60 1o61A1 LEU 348 HD23 -0.77 -0.01 -0.40 -0.04 0.89 -0.34 1o61A1 ASN 349 H -0.05 -0.18 0.29 -0.55 8.53 8.04 1o61A1 ASN 349 HA -0.02 0.57 0.57 -0.75 4.76 5.13 1o61A1 ASN 349 HB2 -0.01 0.08 0.29 -0.04 2.88 3.20 1o61A1 ASN 349 HB3 0.00 0.09 0.03 -0.04 2.79 2.87 1o61A1 ASN 349 HD21 0.01 0.44 -0.02 -0.04 7.03 7.43 1o61A1 ASN 349 HD22 0.01 -0.00 -0.03 -0.04 7.74 7.68 1o61A1 GLY 350 H -0.06 -0.10 0.18 -0.55 8.43 7.91 1o61A1 GLY 350 HA2 -0.02 0.08 0.33 -0.51 4.01 3.89 1o61A1 GLY 350 HA3 -0.04 0.29 0.57 -0.51 4.01 4.32 1o61A1 ASN 351 H -0.11 0.05 -0.19 -0.55 8.53 7.72 1o61A1 ASN 351 HA -0.41 0.23 0.43 -0.75 4.76 4.26 1o61A1 ASN 351 HB2 -0.18 -0.01 0.11 -0.04 2.88 2.76 1o61A1 ASN 351 HB3 -0.63 0.08 -0.09 -0.04 2.79 2.11 1o61A1 ASN 351 HD21 0.00 -0.01 0.12 -0.04 7.03 7.10 1o61A1 ASN 351 HD22 -0.01 0.51 0.25 -0.04 7.74 8.46 1o61A1 SER 352 H -0.13 -0.02 0.02 -0.55 8.46 7.78 1o61A1 SER 352 HA -0.60 0.18 0.43 -0.75 4.49 3.75 1o61A1 SER 352 HB2 0.11 0.10 0.03 -0.04 3.95 4.15 1o61A1 SER 352 HB3 -0.08 -0.08 0.12 -0.04 3.93 3.84 1o61A1 GLU 353 H 0.01 0.01 -0.32 -0.55 8.60 7.75 1o61A1 GLU 353 HA 0.10 0.11 0.44 -0.75 4.29 4.18 1o61A1 GLU 353 HB2 0.05 0.03 0.04 -0.04 2.09 2.17 1o61A1 GLU 353 HB3 0.06 0.12 -0.03 -0.04 1.99 2.10 1o61A1 GLU 353 HG2 -0.00 0.07 -0.06 -0.04 2.34 2.30 1o61A1 GLU 353 HG3 0.19 -0.20 -0.07 -0.04 2.34 2.22 1o61A1 LEU 354 H -0.10 0.26 -0.19 -0.55 8.37 7.80 1o61A1 LEU 354 HA 0.07 0.10 0.43 -0.75 4.35 4.20 1o61A1 LEU 354 HB2 -0.04 0.08 0.12 -0.04 1.64 1.75 1o61A1 LEU 354 HB3 -0.30 0.01 0.17 -0.04 1.64 1.49 1o61A1 LEU 354 HG 0.16 -0.02 -0.27 -0.04 1.64 1.47 1o61A1 LEU 354 HD13 0.14 0.01 0.04 -0.04 0.93 1.08 1o61A1 LEU 354 HD23 0.15 0.01 -0.13 -0.04 0.89 0.88 1o61A1 PHE 355 H -0.18 0.46 -0.15 -0.55 8.34 7.92 1o61A1 PHE 355 HA -0.05 0.06 0.37 -0.75 4.62 4.25 1o61A1 PHE 355 HB2 -0.31 0.02 0.11 -0.04 3.15 2.93 1o61A1 PHE 355 HB3 -0.06 -0.02 -0.03 -0.04 3.06 2.91 1o61A1 PHE 355 HD2 -0.35 -0.03 -0.13 -0.04 7.28 6.73 1o61A1 PHE 355 HE2 -0.13 0.03 -0.13 -0.04 7.38 7.11 1o61A1 PHE 355 HZ 0.05 -0.06 -0.14 -0.04 7.32 7.13 1o61A1 PHE 356 H 0.33 0.35 -0.28 -0.55 8.34 8.19 1o61A1 PHE 356 HA 0.18 -0.03 0.38 -0.75 4.62 4.39 1o61A1 PHE 356 HB2 0.23 0.01 0.11 -0.04 3.15 3.45 1o61A1 PHE 356 HB3 0.11 0.09 0.11 -0.04 3.06 3.33 1o61A1 PHE 356 HD2 0.12 0.10 -0.40 -0.04 7.28 7.05 1o61A1 PHE 356 HE2 0.05 0.14 -0.09 -0.04 7.38 7.44 1o61A1 PHE 356 HZ 0.03 -0.02 -0.00 -0.04 7.32 7.29 1o61A1 GLN 357 H 0.25 0.40 -0.22 -0.55 8.47 8.36 1o61A1 GLN 357 HA 0.14 0.05 0.40 -0.75 4.36 4.20 1o61A1 GLN 357 HB2 0.17 0.00 0.14 -0.04 2.15 2.43 1o61A1 GLN 357 HB3 0.15 0.14 0.25 -0.04 2.02 2.51 1o61A1 GLN 357 HG2 0.16 -0.07 -0.14 -0.04 2.40 2.31 1o61A1 GLN 357 HG3 0.12 0.20 0.07 -0.04 2.39 2.74 1o61A1 GLN 357 HE21 0.08 -0.04 0.00 -0.04 6.97 6.97 1o61A1 GLN 357 HE22 0.10 -0.00 -0.01 -0.04 7.69 7.74 1o61A1 LYS 358 H 0.11 0.43 -0.08 -0.55 8.42 8.33 1o61A1 LYS 358 HA 0.02 0.12 1.01 -0.75 4.32 4.72 1o61A1 LYS 358 HB2 0.10 -0.03 0.07 -0.04 1.87 1.97 1o61A1 LYS 358 HB3 -0.00 0.07 0.24 -0.04 1.79 2.06 1o61A1 LYS 358 HG2 0.14 -0.04 -0.05 -0.04 1.46 1.47 1o61A1 LYS 358 HG3 0.16 -0.04 -0.04 -0.04 1.46 1.50 1o61A1 LYS 358 HD2 0.26 -0.14 -0.01 -0.04 1.69 1.76 1o61A1 LYS 358 HD3 0.13 0.35 -0.04 -0.04 1.68 2.09 1o61A1 LYS 358 HE2 0.26 -0.05 0.04 -0.04 2.99 3.20 1o61A1 LYS 358 HE3 0.17 -0.09 0.03 -0.04 2.99 3.06 1o61A1 GLY 359 H -0.01 0.33 -0.16 -0.55 8.43 8.04 1o61A1 GLY 359 HA2 -0.07 0.26 0.92 -0.51 4.01 4.62 1o61A1 GLY 359 HA3 -0.06 -0.03 0.39 -0.51 4.01 3.80 1o61A1 ILE 360 H -0.15 0.39 0.38 -0.55 8.25 8.32 1o61A1 ILE 360 HA -0.15 0.19 0.78 -0.75 4.18 4.24 1o61A1 ILE 360 HB -0.05 0.04 -0.19 -0.04 1.89 1.65 1o61A1 ILE 360 HG12 -0.13 -0.03 -0.16 -0.04 1.49 1.13 1o61A1 ILE 360 HG13 -0.17 0.04 -0.33 -0.04 1.21 0.71 1o61A1 ILE 360 HG23 -0.21 0.02 -0.09 -0.04 0.93 0.61 1o61A1 ILE 360 HD13 -0.10 0.02 -0.07 -0.04 0.88 0.69 1o61A1 CYS 361 H -0.18 0.76 0.28 -0.55 8.50 8.82 1o61A1 CYS 361 HA -0.25 0.15 0.87 -0.75 4.58 4.59 1o61A1 CYS 361 HB2 -0.24 -0.03 -0.13 -0.04 2.97 2.54 1o61A1 CYS 361 HB3 -0.17 -0.10 0.13 -0.04 2.97 2.79 1o61A1 LEU 362 H -0.21 0.71 0.26 -0.55 8.37 8.58 1o61A1 LEU 362 HA -0.17 0.17 0.80 -0.75 4.35 4.40 1o61A1 LEU 362 HB2 -0.49 -0.02 -0.04 -0.04 1.64 1.05 1o61A1 LEU 362 HB3 -0.57 0.06 -0.01 -0.04 1.64 1.08 1o61A1 LEU 362 HG -0.38 -0.03 -0.30 -0.04 1.64 0.88 1o61A1 LEU 362 HD13 -0.91 -0.02 -0.21 -0.04 0.93 -0.25 1o61A1 LEU 362 HD23 -0.34 0.01 -0.16 -0.04 0.89 0.36 1o61A1 PRO 363 HA 0.01 -0.03 0.48 -0.51 4.44 4.39 1o61A1 PRO 363 HB2 0.13 -0.01 0.12 -0.04 2.28 2.47 1o61A1 PRO 363 HB3 0.04 -0.03 0.14 -0.04 2.02 2.13 1o61A1 PRO 363 HG2 0.04 -0.01 0.06 -0.04 2.03 2.09 1o61A1 PRO 363 HG3 0.00 0.38 0.17 -0.04 2.03 2.55 1o61A1 PRO 363 HD2 0.07 0.06 0.16 -0.04 3.68 3.93 1o61A1 PRO 363 HD3 -0.06 0.17 0.23 -0.04 3.65 3.95 1o61A1 SER 364 H 0.00 0.07 0.22 -0.55 8.46 8.20 1o61A1 SER 364 HA 0.10 0.24 0.87 -0.75 4.49 4.95 1o61A1 SER 364 HB2 -0.08 0.06 0.20 -0.04 3.95 4.09 1o61A1 SER 364 HB3 -0.04 0.09 0.16 -0.04 3.93 4.10 1o61A1 GLY 365 H 0.00 0.06 0.03 -0.55 8.43 7.98 1o61A1 GLY 365 HA2 -0.09 0.08 0.52 -0.51 4.01 4.01 1o61A1 GLY 365 HA3 -0.02 -0.00 0.37 -0.51 4.01 3.84 1o61A1 THR 366 H -0.12 0.15 0.23 -0.55 8.28 8.00 1o61A1 THR 366 HA -0.05 0.19 0.35 -0.75 4.39 4.12 1o61A1 THR 366 HB -0.04 0.02 0.16 -0.04 4.32 4.41 1o61A1 THR 366 HG23 -0.22 0.01 0.11 -0.04 1.22 1.07 1o61A1 ALA 367 H -0.01 -0.04 -0.52 -0.55 8.40 7.28 1o61A1 ALA 367 HA 0.02 0.14 0.54 -0.75 4.34 4.28 1o61A1 ALA 367 HB3 0.01 -0.01 0.03 -0.04 1.41 1.39 1o61A1 MET 368 H 0.03 0.41 -0.29 -0.55 8.47 8.07 1o61A1 MET 368 HA 0.02 -0.03 0.46 -0.75 4.52 4.22 1o61A1 MET 368 HB2 0.08 0.12 0.01 -0.04 2.15 2.32 1o61A1 MET 368 HB3 0.05 -0.05 -0.01 -0.04 2.03 1.99 1o61A1 MET 368 HG2 0.03 -0.05 -0.00 -0.04 2.63 2.56 1o61A1 MET 368 HG3 0.03 -0.00 0.06 -0.04 2.56 2.60 1o61A1 MET 368 HE3 0.05 -0.01 -0.13 -0.04 2.10 1.97 1o61A1 SER 369 H -0.01 0.00 0.21 -0.55 8.46 8.12 1o61A1 SER 369 HA 0.05 0.30 0.76 -0.75 4.49 4.84 1o61A1 SER 369 HB2 -0.08 -0.00 0.18 -0.04 3.95 4.01 1o61A1 SER 369 HB3 -0.02 0.16 0.10 -0.04 3.93 4.13 1o61A1 LYS 370 H -0.41 0.22 0.16 -0.55 8.42 7.84 1o61A1 LYS 370 HA -1.40 0.14 0.39 -0.75 4.32 2.69 1o61A1 LYS 370 HB2 -1.34 0.06 0.14 -0.04 1.87 0.69 1o61A1 LYS 370 HB3 -0.56 -0.01 0.10 -0.04 1.79 1.27 1o61A1 LYS 370 HG2 -0.56 -0.01 -0.08 -0.04 1.46 0.77 1o61A1 LYS 370 HG3 -2.09 0.03 0.06 -0.04 1.46 -0.58 1o61A1 LYS 370 HD2 -0.43 0.02 0.02 -0.04 1.69 1.26 1o61A1 LYS 370 HD3 -0.33 -0.01 -0.00 -0.04 1.68 1.29 1o61A1 LYS 370 HE2 -0.10 -0.00 -0.02 -0.04 2.99 2.82 1o61A1 LYS 370 HE3 -0.23 0.02 -0.00 -0.04 2.99 2.74 1o61A1 ASP 371 H -0.23 0.08 -0.17 -0.55 8.40 7.53 1o61A1 ASP 371 HA -0.14 0.13 0.44 -0.75 4.63 4.30 1o61A1 ASP 371 HB2 -0.09 -0.02 0.05 -0.04 2.71 2.60 1o61A1 ASP 371 HB3 -0.07 0.07 0.01 -0.04 2.70 2.67 1o61A1 ASP 372 H -0.10 0.07 -0.23 -0.55 8.40 7.60 1o61A1 ASP 372 HA -0.04 0.09 0.43 -0.75 4.63 4.36 1o61A1 ASP 372 HB2 -0.02 0.12 0.16 -0.04 2.71 2.93 1o61A1 ASP 372 HB3 -0.01 0.07 0.03 -0.04 2.70 2.75 1o61A1 VAL 373 H -0.09 0.39 -0.18 -0.55 8.24 7.81 1o61A1 VAL 373 HA -0.11 0.06 0.38 -0.75 4.13 3.71 1o61A1 VAL 373 HB -0.03 0.08 0.08 -0.04 2.12 2.20 1o61A1 VAL 373 HG13 -0.49 0.00 -0.15 -0.04 0.97 0.29 1o61A1 VAL 373 HG23 0.01 0.03 -0.02 -0.04 0.95 0.92 1o61A1 TYR 374 H -0.03 0.40 -0.26 -0.55 8.29 7.84 1o61A1 TYR 374 HA -0.55 0.05 0.44 -0.75 4.56 3.75 1o61A1 TYR 374 HB2 -0.61 0.05 0.11 -0.04 3.06 2.57 1o61A1 TYR 374 HB3 -0.33 0.04 0.17 -0.04 2.98 2.82 1o61A1 TYR 374 HD2 -1.35 0.01 -0.03 -0.04 7.15 5.73 1o61A1 TYR 374 HE2 -0.31 0.02 -0.02 -0.04 6.85 6.50 1o61A1 GLU 375 H -0.07 0.66 -0.05 -0.55 8.60 8.59 1o61A1 GLU 375 HA -0.23 0.01 0.42 -0.75 4.29 3.74 1o61A1 ILE 376 H -0.05 0.52 -0.17 -0.55 8.25 8.00 1o61A1 ILE 376 HA -0.02 0.04 0.43 -0.75 4.18 3.88 1o61A1 ILE 376 HB 0.11 0.09 0.15 -0.04 1.89 2.20 1o61A1 ILE 376 HG12 0.02 -0.02 0.03 -0.04 1.49 1.48 1o61A1 ILE 376 HG13 0.01 0.15 0.10 -0.04 1.21 1.42 1o61A1 ILE 376 HG23 0.12 -0.01 -0.14 -0.04 0.93 0.86 1o61A1 ILE 376 HD13 0.08 -0.03 -0.04 -0.04 0.88 0.85 1o61A1 SER 377 H -0.02 0.55 -0.17 -0.55 8.46 8.29 1o61A1 SER 377 HA 0.04 -0.02 0.36 -0.75 4.49 4.12 1o61A1 SER 377 HB2 -0.12 0.12 0.15 -0.04 3.95 4.06 1o61A1 SER 377 HB3 0.12 -0.02 -0.05 -0.04 3.93 3.94 1o61A1 LYS 378 H -0.32 0.52 -0.25 -0.55 8.42 7.81 1o61A1 LYS 378 HA -0.24 0.02 0.43 -0.75 4.32 3.78 1o61A1 LEU 379 H -0.11 0.48 -0.18 -0.55 8.37 8.01 1o61A1 LEU 379 HA -0.07 0.02 0.43 -0.75 4.35 3.98 1o61A1 LEU 379 HB2 -0.05 0.15 0.14 -0.04 1.64 1.84 1o61A1 LEU 379 HB3 -0.04 -0.05 0.02 -0.04 1.64 1.53 1o61A1 LEU 379 HG -0.08 0.19 0.10 -0.04 1.64 1.82 1o61A1 LEU 379 HD13 -0.04 -0.02 -0.00 -0.04 0.93 0.83 1o61A1 LEU 379 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 1o61A1 ILE 380 H -0.06 0.38 -0.33 -0.55 8.25 7.70 1o61A1 ILE 380 HA -0.01 0.04 0.50 -0.75 4.18 3.94 1o61A1 ILE 380 HB -0.04 0.14 0.15 -0.04 1.89 2.09 1o61A1 ILE 380 HG12 -0.05 -0.05 -0.05 -0.04 1.49 1.29 1o61A1 ILE 380 HG13 -0.04 0.28 0.00 -0.04 1.21 1.41 1o61A1 ILE 380 HG23 -0.03 -0.02 -0.16 -0.04 0.93 0.67 1o61A1 ILE 380 HD13 -0.13 -0.03 -0.14 -0.04 0.88 0.54 1o61A1 LEU 381 H -0.06 0.63 0.00 -0.55 8.37 8.39 1o61A1 LEU 381 HA -0.13 -0.02 0.35 -0.75 4.35 3.80 1o61A1 LEU 381 HB2 -0.10 0.11 0.15 -0.04 1.64 1.75 1o61A1 LEU 381 HB3 -0.17 -0.06 0.02 -0.04 1.64 1.39 1o61A1 LEU 381 HG -0.02 0.18 0.11 -0.04 1.64 1.86 1o61A1 LEU 381 HD13 -0.02 0.03 0.02 -0.04 0.93 0.93 1o61A1 LEU 381 HD23 -0.13 -0.02 0.05 -0.04 0.89 0.75 1o61A1 LYS 382 H -0.07 0.38 -0.38 -0.55 8.42 7.79 1o61A1 LYS 382 HA -0.05 0.00 0.41 -0.75 4.32 3.92 1o61A1 LYS 382 HB2 -0.06 -0.00 0.08 -0.04 1.87 1.86 1o61A1 LYS 382 HB3 -0.05 0.11 0.09 -0.04 1.79 1.90 1o61A1 LYS 382 HG2 -0.03 0.04 -0.21 -0.04 1.46 1.22 1o61A1 LYS 382 HG3 -0.03 -0.05 0.04 -0.04 1.46 1.37 1o61A1 SER 383 H -0.03 0.30 -0.30 -0.55 8.46 7.88 1o61A1 SER 383 HA -0.01 0.06 0.49 -0.75 4.49 4.28 1o61A1 SER 383 HB2 -0.01 0.01 0.13 -0.04 3.95 4.03 1o61A1 SER 383 HB3 0.00 0.08 0.21 -0.04 3.93 4.19 1o61A1 ILE 384 H -0.01 0.48 -0.06 -0.55 8.25 8.11 1o61A1 ILE 384 HA 0.01 0.02 0.41 -0.75 4.18 3.87 1o61A1 ILE 384 HB -0.03 -0.10 0.12 -0.04 1.89 1.84 1o61A1 ILE 384 HG12 -0.07 0.16 0.06 -0.04 1.49 1.60 1o61A1 ILE 384 HG13 -0.15 0.06 -0.27 -0.04 1.21 0.80 1o61A1 ILE 384 HG23 0.11 0.02 -0.02 -0.04 0.93 1.00 1o61A1 ILE 384 HD13 -0.14 -0.04 -0.06 -0.04 0.88 0.60 1o61A1 LYS 385 H -0.03 0.35 -0.78 -0.55 8.42 7.41 1o61A1 LYS 385 HA 0.02 0.13 0.56 -0.75 4.32 4.28 1o61A1 LYS 385 HB2 0.02 -0.06 0.04 -0.04 1.87 1.83 1o61A1 LYS 385 HB3 0.00 0.01 -0.17 -0.04 1.79 1.59 1o61A1 LYS 385 HG2 -0.10 0.42 0.02 -0.04 1.46 1.75 1o61A1 LYS 385 HG3 -0.04 -0.03 0.03 -0.04 1.46 1.38 1o61A1 LYS 385 HD2 0.01 -0.07 -0.02 -0.04 1.69 1.56 1o61A1 LYS 385 HD3 -0.20 -0.05 -0.05 -0.04 1.68 1.34 1o61A1 LYS 385 HE2 -0.17 0.13 -0.14 -0.04 2.99 2.77 1o61A1 LYS 385 HE3 -0.05 -0.05 -0.08 -0.04 2.99 2.77