============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. TYR 2 0.840 82.362 135.593 68.196 -99.200 -91.000 PHE 5 1.000 76.579 130.131 59.947 -99.200 -91.000 PHE 18 1.000 94.805 136.541 64.221 -99.200 -91.000 PHE 19 1.000 91.998 142.397 65.246 -99.200 -91.000 TYR 28 0.840 87.995 122.200 58.363 -99.200 -91.000 TYR 33 0.840 97.596 133.513 54.694 -99.200 -91.000 PHE 36 1.000 97.846 129.625 59.825 -99.200 -91.000 PHE 46 1.000 103.453 114.478 64.507 -99.200 -91.000 PHE 47 1.000 94.358 111.277 70.457 -99.200 -91.000 TRP 48 1.040 100.897 112.799 72.451 -99.200 -91.000 TRP6 48 1.020 101.274 112.941 74.785 -99.200 -91.000 TYR 62 0.840 110.560 113.163 92.667 -99.200 -91.000 HIS 68 0.900 121.648 118.044 93.862 -99.200 -91.000 HIS 71 0.900 114.350 123.333 93.863 -99.200 -91.000 PHE 73 1.000 110.879 114.928 87.042 -99.200 -91.000 TYR 79 0.840 108.031 127.949 83.328 -99.200 -91.000 TRP 107 1.040 97.390 126.074 64.248 -99.200 -91.000 TRP6 107 1.020 98.117 123.879 64.743 -99.200 -91.000 TRP 111 1.040 98.585 126.007 70.011 -99.200 -91.000 TRP6 111 1.020 98.659 128.315 69.500 -99.200 -91.000 PHE 113 1.000 92.059 117.248 71.848 -99.200 -91.000 HIS 118 0.900 101.223 119.028 74.880 -99.200 -91.000 TYR 122 0.840 102.808 118.646 81.542 -99.200 -91.000 HIS 124 0.900 100.146 108.070 83.083 -99.200 -91.000 PHE 137 1.000 98.283 118.392 89.734 -99.200 -91.000 TYR 156 0.840 102.797 140.687 76.944 -99.200 -91.000 TYR 157 0.840 97.375 133.883 75.990 -99.200 -91.000 TYR 166 0.840 86.146 148.044 77.946 -99.200 -91.000 TRP 167 1.040 86.938 146.166 67.642 -99.200 -91.000 TRP6 167 1.020 86.975 144.105 66.485 -99.200 -91.000 HIS 168 0.900 84.145 141.015 69.011 -99.200 -91.000 HIS 175 0.900 82.957 153.795 72.540 -99.200 -91.000 TYR 194 0.840 103.577 141.638 65.452 -99.200 -91.000 PHE 208 1.000 105.384 124.393 76.428 -99.200 -91.000 TYR 209 0.840 111.645 123.805 71.522 -99.200 -91.000 PHE 212 1.000 109.970 120.725 75.258 -99.200 -91.000 PHE 216 1.000 113.419 115.598 76.135 -99.200 -91.000 PHE 218 1.000 116.351 115.032 86.303 -99.200 -91.000 HIS 241 0.900 101.225 123.033 70.078 -99.200 -91.000 HIS 247 0.900 104.659 129.034 58.530 -99.200 -91.000 TYR 273 0.840 116.607 143.330 70.934 -99.200 -91.000 PHE 276 1.000 111.051 136.393 70.939 -99.200 -91.000 TRP 286 1.040 113.110 127.773 86.044 -99.200 -91.000 TRP6 286 1.020 111.524 127.448 87.767 -99.200 -91.000 TYR 289 0.840 113.089 128.054 92.907 -99.200 -91.000 PHE 291 1.000 120.465 124.174 87.266 -99.200 -91.000 TYR 307 0.840 118.731 124.554 74.591 -99.200 -91.000 TYR 310 0.840 121.841 126.777 69.544 -99.200 -91.000 PHE 325 1.000 120.722 136.588 74.800 -99.200 -91.000 TRP 334 1.040 123.319 116.983 76.195 -99.200 -91.000 TRP6 334 1.020 121.167 117.114 77.176 -99.200 -91.000 TRP 338 1.040 116.739 112.994 74.579 -99.200 -91.000 TRP6 338 1.020 115.900 110.901 75.288 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1piyB1 ALA 1 HA -0.07 -0.10 0.15 -0.75 4.34 3.56 1piyB1 ALA 1 HB3 -0.11 -0.03 0.12 -0.04 1.41 1.34 1piyB1 TYR 2 H -0.16 0.18 0.10 -0.55 8.29 7.87 1piyB1 TYR 2 HA -0.35 0.11 0.68 -0.75 4.56 4.23 1piyB1 TYR 2 HB2 -1.33 0.05 0.11 -0.04 3.06 1.85 1piyB1 TYR 2 HB3 -0.37 -0.05 0.09 -0.04 2.98 2.61 1piyB1 TYR 2 HD2 -0.11 0.04 -0.10 -0.04 7.15 6.94 1piyB1 TYR 2 HE2 -0.01 -0.01 -0.11 -0.04 6.85 6.69 1piyB1 THR 3 H -0.96 0.27 0.18 -0.55 8.28 7.22 1piyB1 THR 3 HA -0.29 0.19 0.82 -0.75 4.39 4.36 1piyB1 THR 3 HB -0.18 0.13 -0.18 -0.04 4.32 4.05 1piyB1 THR 3 HG23 -0.24 -0.01 -0.11 -0.04 1.22 0.83 1piyB1 THR 4 H -0.12 0.16 0.07 -0.55 8.28 7.84 1piyB1 THR 4 HA -0.07 0.16 0.51 -0.75 4.39 4.24 1piyB1 THR 4 HB 0.07 0.02 0.09 -0.04 4.32 4.46 1piyB1 THR 4 HG23 0.14 0.01 -0.02 -0.04 1.22 1.31 1piyB1 PHE 5 H -0.05 -0.01 -0.47 -0.55 8.34 7.27 1piyB1 PHE 5 HA -0.08 0.21 0.40 -0.75 4.62 4.41 1piyB1 PHE 5 HB2 -0.05 0.09 -0.19 -0.04 3.15 2.96 1piyB1 PHE 5 HB3 -0.05 -0.08 0.04 -0.04 3.06 2.92 1piyB1 PHE 5 HD2 -0.04 0.05 -0.09 -0.04 7.28 7.16 1piyB1 PHE 5 HE2 -0.03 -0.02 -0.21 -0.04 7.38 7.08 1piyB1 PHE 5 HZ -0.03 -0.07 -0.09 -0.04 7.32 7.09 1piyB1 SER 6 H -0.33 0.30 -0.17 -0.55 8.46 7.71 1piyB1 SER 6 HA -0.13 -0.01 0.42 -0.75 4.49 4.02 1piyB1 SER 6 HB2 -0.14 -0.12 0.03 -0.04 3.95 3.68 1piyB1 SER 6 HB3 -0.17 0.08 0.07 -0.04 3.93 3.87 1piyB1 GLN 7 H -0.05 0.12 0.19 -0.55 8.47 8.19 1piyB1 GLN 7 HA 0.06 0.15 0.49 -0.75 4.36 4.31 1piyB1 THR 8 H -0.08 0.05 -0.36 -0.55 8.28 7.35 1piyB1 THR 8 HA -0.02 0.11 0.70 -0.75 4.39 4.43 1piyB1 THR 8 HB -0.05 -0.01 -0.00 -0.04 4.32 4.22 1piyB1 THR 8 HG23 -0.02 0.02 -0.21 -0.04 1.22 0.96 1piyB1 LYS 9 H -0.02 0.14 0.14 -0.55 8.42 8.13 1piyB1 LYS 9 HA -0.04 0.07 0.55 -0.75 4.32 4.15 1piyB1 LYS 9 HB2 -0.00 0.03 0.12 -0.04 1.87 1.98 1piyB1 LYS 9 HB3 -0.01 -0.02 0.16 -0.04 1.79 1.88 1piyB1 LYS 9 HG2 -0.01 -0.01 -0.13 -0.04 1.46 1.27 1piyB1 LYS 9 HG3 -0.01 0.01 0.05 -0.04 1.46 1.46 1piyB1 LYS 9 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 1piyB1 LYS 9 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1piyB1 LYS 9 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 1piyB1 LYS 9 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 1piyB1 ASN 10 H -0.05 0.21 0.23 -0.55 8.53 8.38 1piyB1 ASN 10 HA -0.02 0.19 0.86 -0.75 4.76 5.04 1piyB1 ASN 10 HB2 -0.02 -0.02 0.01 -0.04 2.88 2.81 1piyB1 ASN 10 HB3 -0.03 0.06 -0.20 -0.04 2.79 2.57 1piyB1 ASN 10 HD21 -0.05 0.07 -0.09 -0.04 7.03 6.92 1piyB1 ASN 10 HD22 -0.02 -0.01 -0.10 -0.04 7.74 7.56 1piyB1 ASP 11 H -0.02 0.22 0.10 -0.55 8.40 8.16 1piyB1 ASP 11 HA -0.02 0.11 0.72 -0.75 4.63 4.68 1piyB1 ASP 11 HB2 -0.01 0.08 0.11 -0.04 2.71 2.85 1piyB1 ASP 11 HB3 -0.01 0.03 0.23 -0.04 2.70 2.91 1piyB1 GLN 12 H -0.04 0.27 0.19 -0.55 8.47 8.34 1piyB1 GLN 12 HA -0.04 0.20 0.44 -0.75 4.36 4.21 1piyB1 GLN 12 HB2 -0.05 -0.04 0.11 -0.04 2.15 2.13 1piyB1 GLN 12 HB3 -0.05 -0.02 0.21 -0.04 2.02 2.13 1piyB1 GLN 12 HG2 -0.06 0.09 0.07 -0.04 2.40 2.46 1piyB1 GLN 12 HG3 -0.06 0.08 0.13 -0.04 2.39 2.51 1piyB1 GLN 12 HE21 -0.09 0.47 0.17 -0.04 6.97 7.47 1piyB1 GLN 12 HE22 -0.09 -0.06 0.10 -0.04 7.69 7.59 1piyB1 LEU 13 H -0.04 0.03 -0.36 -0.55 8.37 7.45 1piyB1 LEU 13 HA -0.08 0.03 0.55 -0.75 4.35 4.10 1piyB1 LEU 13 HB2 -0.04 0.01 -0.02 -0.04 1.64 1.55 1piyB1 LEU 13 HB3 -0.06 0.08 0.04 -0.04 1.64 1.65 1piyB1 LEU 13 HG -0.04 -0.07 -0.07 -0.04 1.64 1.42 1piyB1 LEU 13 HD13 -0.03 0.02 -0.05 -0.04 0.93 0.83 1piyB1 LEU 13 HD23 -0.05 0.01 -0.31 -0.04 0.89 0.50 1piyB1 LYS 14 H -0.03 0.29 -0.26 -0.55 8.42 7.86 1piyB1 LYS 14 HA -0.02 0.21 0.81 -0.75 4.32 4.56 1piyB1 LYS 14 HB2 -0.01 0.03 0.11 -0.04 1.87 1.96 1piyB1 LYS 14 HB3 0.00 0.01 0.11 -0.04 1.79 1.87 1piyB1 LYS 14 HG2 -0.01 0.06 0.01 -0.04 1.46 1.48 1piyB1 LYS 14 HG3 -0.02 -0.11 -0.13 -0.04 1.46 1.16 1piyB1 LYS 14 HD2 -0.01 -0.07 0.03 -0.04 1.69 1.60 1piyB1 LYS 14 HD3 0.00 0.02 0.03 -0.04 1.68 1.70 1piyB1 LYS 14 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 1piyB1 LYS 14 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 1piyB1 GLU 15 H -0.02 0.06 -0.19 -0.55 8.60 7.91 1piyB1 GLU 15 HA 0.03 0.06 0.57 -0.75 4.29 4.20 1piyB1 GLU 15 HB2 -0.01 0.03 0.06 -0.04 2.09 2.13 1piyB1 GLU 15 HB3 0.03 0.08 0.05 -0.04 1.99 2.11 1piyB1 GLU 15 HG2 -0.01 -0.02 0.00 -0.04 2.34 2.27 1piyB1 GLU 15 HG3 -0.01 0.14 0.06 -0.04 2.34 2.49 1piyB1 PRO 16 HA 0.12 0.14 0.54 -0.51 4.44 4.73 1piyB1 PRO 16 HB2 0.18 -0.10 0.07 -0.04 2.28 2.40 1piyB1 PRO 16 HB3 0.13 0.14 0.15 -0.04 2.02 2.40 1piyB1 PRO 16 HG2 0.15 -0.02 -0.19 -0.04 2.03 1.92 1piyB1 PRO 16 HG3 0.16 0.06 -0.01 -0.04 2.03 2.19 1piyB1 PRO 16 HD2 0.08 -0.02 0.22 -0.04 3.68 3.92 1piyB1 PRO 16 HD3 0.08 0.18 0.19 -0.04 3.65 4.07 1piyB1 MET 17 H 0.15 0.12 0.11 -0.55 8.47 8.30 1piyB1 MET 17 HA -0.10 0.00 0.38 -0.75 4.52 4.04 1piyB1 MET 17 HB2 0.03 -0.00 0.11 -0.04 2.15 2.25 1piyB1 MET 17 HB3 -0.67 -0.00 0.01 -0.04 2.03 1.32 1piyB1 MET 17 HG2 0.18 -0.06 0.04 -0.04 2.63 2.75 1piyB1 MET 17 HG3 0.30 0.04 0.06 -0.04 2.56 2.91 1piyB1 MET 17 HE3 0.18 0.06 -0.00 -0.04 2.10 2.29 1piyB1 PHE 18 H 0.19 0.09 -0.12 -0.55 8.34 7.95 1piyB1 PHE 18 HA -0.10 0.34 1.03 -0.75 4.62 5.13 1piyB1 PHE 18 HB2 -0.04 -0.08 -0.04 -0.04 3.15 2.96 1piyB1 PHE 18 HB3 -0.81 0.09 -0.00 -0.04 3.06 2.30 1piyB1 PHE 18 HD2 -0.07 0.03 -0.19 -0.04 7.28 7.01 1piyB1 PHE 18 HE2 0.03 0.01 -0.08 -0.04 7.38 7.29 1piyB1 PHE 18 HZ 0.06 -0.01 -0.07 -0.04 7.32 7.25 1piyB1 PHE 19 H -0.12 0.73 0.23 -0.55 8.34 8.62 1piyB1 PHE 19 HA 0.32 0.12 0.34 -0.75 4.62 4.64 1piyB1 PHE 19 HB2 0.09 0.14 0.03 -0.04 3.15 3.37 1piyB1 PHE 19 HB3 0.06 -0.04 0.18 -0.04 3.06 3.23 1piyB1 PHE 19 HD2 -0.42 0.05 -0.12 -0.04 7.28 6.75 1piyB1 PHE 19 HE2 -0.37 -0.00 -0.05 -0.04 7.38 6.92 1piyB1 PHE 19 HZ -0.24 0.05 -0.17 -0.04 7.32 6.92 1piyB1 GLY 20 H 0.18 0.03 -0.57 -0.55 8.43 7.52 1piyB1 GLY 20 HA2 0.19 0.11 0.64 -0.51 4.01 4.44 1piyB1 GLY 20 HA3 0.12 0.00 0.27 -0.51 4.01 3.90 1piyB1 GLN 21 H 0.06 0.03 0.10 -0.55 8.47 8.12 1piyB1 GLN 21 HA 0.05 0.13 0.49 -0.75 4.36 4.28 1piyB1 GLN 21 HB2 0.01 -0.05 0.09 -0.04 2.15 2.15 1piyB1 GLN 21 HB3 -0.01 -0.07 0.10 -0.04 2.02 2.00 1piyB1 GLN 21 HG2 -0.07 0.34 -0.22 -0.04 2.40 2.40 1piyB1 GLN 21 HG3 -0.05 -0.03 0.05 -0.04 2.39 2.32 1piyB1 GLN 21 HE21 -0.10 0.43 0.00 -0.04 6.97 7.26 1piyB1 GLN 21 HE22 -0.15 0.03 -0.02 -0.04 7.69 7.51 1piyB1 PRO 22 HA 0.05 0.21 0.41 -0.51 4.44 4.60 1piyB1 PRO 22 HB2 -0.21 -0.11 0.03 -0.04 2.28 1.95 1piyB1 PRO 22 HB3 -0.14 0.12 0.12 -0.04 2.02 2.09 1piyB1 PRO 22 HG2 -0.19 -0.08 0.17 -0.04 2.03 1.88 1piyB1 PRO 22 HG3 0.09 0.15 0.09 -0.04 2.03 2.32 1piyB1 PRO 22 HD2 -0.07 -0.04 0.21 -0.04 3.68 3.74 1piyB1 PRO 22 HD3 0.05 0.22 0.25 -0.04 3.65 4.13 1piyB1 VAL 23 H -0.00 0.22 0.11 -0.55 8.24 8.02 1piyB1 VAL 23 HA -0.09 0.01 0.33 -0.75 4.13 3.63 1piyB1 VAL 23 HB -0.01 0.04 -0.02 -0.04 2.12 2.09 1piyB1 VAL 23 HG13 -0.06 -0.03 -0.32 -0.04 0.97 0.53 1piyB1 VAL 23 HG23 -0.02 0.05 -0.43 -0.04 0.95 0.51 1piyB1 ASN 24 H -0.21 0.04 0.13 -0.55 8.53 7.95 1piyB1 ASN 24 HA -0.53 0.20 0.87 -0.75 4.76 4.55 1piyB1 ASN 24 HB2 -1.72 -0.02 0.03 -0.04 2.88 1.13 1piyB1 ASN 24 HB3 -0.89 0.11 0.07 -0.04 2.79 2.04 1piyB1 ASN 24 HD21 -0.18 -0.10 0.12 -0.04 7.03 6.84 1piyB1 ASN 24 HD22 -0.33 0.26 0.03 -0.04 7.74 7.66 1piyB1 VAL 25 H -0.17 0.07 0.14 -0.55 8.24 7.73 1piyB1 VAL 25 HA 0.15 0.15 0.56 -0.75 4.13 4.24 1piyB1 VAL 25 HB -0.03 -0.06 0.11 -0.04 2.12 2.11 1piyB1 VAL 25 HG13 0.01 -0.01 -0.26 -0.04 0.97 0.67 1piyB1 VAL 25 HG23 0.13 0.01 0.01 -0.04 0.95 1.06 1piyB1 ALA 26 H 0.03 0.20 0.15 -0.55 8.40 8.24 1piyB1 ALA 26 HA -0.17 0.07 0.71 -0.75 4.34 4.20 1piyB1 ALA 26 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 1piyB1 ARG 27 H -0.36 0.28 0.19 -0.55 8.46 8.02 1piyB1 ARG 27 HA -0.18 0.18 0.82 -0.75 4.34 4.40 1piyB1 ARG 27 HB2 -0.07 -0.11 0.07 -0.04 1.90 1.75 1piyB1 ARG 27 HB3 -0.08 0.07 -0.13 -0.04 1.80 1.62 1piyB1 ARG 27 HG2 -0.14 0.11 0.06 -0.04 1.67 1.66 1piyB1 ARG 27 HG3 -0.12 -0.02 -0.06 -0.04 1.67 1.43 1piyB1 ARG 27 HD2 -0.05 0.04 -0.03 -0.04 3.22 3.14 1piyB1 ARG 27 HD3 -0.06 -0.02 0.01 -0.04 3.22 3.11 1piyB1 TYR 28 H 0.05 0.17 0.12 -0.55 8.29 8.08 1piyB1 TYR 28 HA 0.03 0.23 0.87 -0.75 4.56 4.93 1piyB1 TYR 28 HB2 0.02 0.04 0.02 -0.04 3.06 3.10 1piyB1 TYR 28 HB3 0.03 0.01 0.13 -0.04 2.98 3.11 1piyB1 TYR 28 HD2 0.04 -0.01 -0.10 -0.04 7.15 7.04 1piyB1 TYR 28 HE2 0.04 0.04 -0.13 -0.04 6.85 6.76 1piyB1 ASP 29 H 0.02 0.07 0.05 -0.55 8.40 7.99 1piyB1 ASP 29 HA 0.05 0.19 0.62 -0.75 4.63 4.74 1piyB1 ASP 29 HB2 0.02 0.05 0.10 -0.04 2.71 2.84 1piyB1 ASP 29 HB3 0.04 -0.00 0.08 -0.04 2.70 2.77 1piyB1 GLN 30 H 0.01 0.16 -0.14 -0.55 8.47 7.95 1piyB1 GLN 30 HA 0.01 0.18 0.58 -0.75 4.36 4.38 1piyB1 GLN 30 HB2 -0.01 0.02 -0.02 -0.04 2.15 2.09 1piyB1 GLN 30 HB3 -0.00 0.11 -0.14 -0.04 2.02 1.95 1piyB1 GLN 30 HG2 -0.02 -0.09 -0.12 -0.04 2.40 2.12 1piyB1 GLN 30 HG3 -0.03 -0.01 -0.18 -0.04 2.39 2.13 1piyB1 GLN 30 HE21 -0.03 -0.02 -0.03 -0.04 6.97 6.85 1piyB1 GLN 30 HE22 -0.04 -0.03 -0.09 -0.04 7.69 7.49 1piyB1 GLN 31 H -0.00 0.33 0.08 -0.55 8.47 8.33 1piyB1 GLN 31 HA -0.01 0.09 0.57 -0.75 4.36 4.26 1piyB1 GLN 31 HB2 0.08 -0.09 -0.07 -0.04 2.15 2.03 1piyB1 GLN 31 HB3 0.06 0.14 -0.18 -0.04 2.02 2.00 1piyB1 GLN 31 HG2 0.02 -0.01 -0.34 -0.04 2.40 2.03 1piyB1 GLN 31 HG3 0.05 -0.01 -0.27 -0.04 2.39 2.13 1piyB1 GLN 31 HE21 0.02 0.13 -0.13 -0.04 6.97 6.95 1piyB1 GLN 31 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.59 1piyB1 LYS 32 H -0.06 0.14 0.13 -0.55 8.42 8.08 1piyB1 LYS 32 HA -0.19 0.14 0.55 -0.75 4.32 4.07 1piyB1 LYS 32 HB2 -0.18 0.08 0.22 -0.04 1.87 1.95 1piyB1 LYS 32 HB3 -0.32 -0.13 0.14 -0.04 1.79 1.44 1piyB1 LYS 32 HG2 -1.21 -0.10 -0.07 -0.04 1.46 0.04 1piyB1 LYS 32 HG3 -0.33 0.11 0.18 -0.04 1.46 1.37 1piyB1 LYS 32 HD2 -0.14 0.14 -0.09 -0.04 1.69 1.55 1piyB1 LYS 32 HD3 -0.23 -0.15 -0.03 -0.04 1.68 1.23 1piyB1 LYS 32 HE2 -0.18 -0.12 0.01 -0.04 2.99 2.66 1piyB1 LYS 32 HE3 -0.10 0.05 0.05 -0.04 2.99 2.95 1piyB1 TYR 33 H 0.06 0.03 -0.09 -0.55 8.29 7.74 1piyB1 TYR 33 HA -0.00 0.26 0.92 -0.75 4.56 4.99 1piyB1 TYR 33 HB2 0.28 -0.07 0.12 -0.04 3.06 3.34 1piyB1 TYR 33 HB3 -0.11 -0.04 0.02 -0.04 2.98 2.80 1piyB1 TYR 33 HD2 0.14 -0.04 0.01 -0.04 7.15 7.22 1piyB1 TYR 33 HE2 0.08 0.01 -0.03 -0.04 6.85 6.87 1piyB1 ASP 34 H 0.04 0.32 0.05 -0.55 8.40 8.26 1piyB1 ASP 34 HA 0.01 0.06 0.31 -0.75 4.63 4.25 1piyB1 ASP 34 HB2 -0.04 0.03 0.06 -0.04 2.71 2.72 1piyB1 ASP 34 HB3 -0.04 0.03 -0.00 -0.04 2.70 2.64 1piyB1 ILE 35 H -0.20 0.13 -0.24 -0.55 8.25 7.38 1piyB1 ILE 35 HA -0.33 0.09 0.30 -0.75 4.18 3.49 1piyB1 ILE 35 HB -0.54 0.04 0.06 -0.04 1.89 1.42 1piyB1 ILE 35 HG12 -1.73 0.08 -0.06 -0.04 1.49 -0.27 1piyB1 ILE 35 HG13 -0.84 -0.02 -0.21 -0.04 1.21 0.11 1piyB1 ILE 35 HG23 -1.17 0.00 -0.09 -0.04 0.93 -0.37 1piyB1 ILE 35 HD13 -0.48 0.01 0.00 -0.04 0.88 0.37 1piyB1 PHE 36 H -0.39 0.24 -0.29 -0.55 8.34 7.35 1piyB1 PHE 36 HA -0.47 0.10 0.42 -0.75 4.62 3.93 1piyB1 PHE 36 HB2 0.04 -0.00 -0.04 -0.04 3.15 3.11 1piyB1 PHE 36 HB3 0.08 0.14 -0.11 -0.04 3.06 3.12 1piyB1 PHE 36 HD2 -0.15 0.01 -0.01 -0.04 7.28 7.09 1piyB1 PHE 36 HE2 0.00 0.08 -0.01 -0.04 7.38 7.41 1piyB1 PHE 36 HZ 0.01 0.03 -0.09 -0.04 7.32 7.23 1piyB1 GLU 37 H 0.04 0.24 -0.18 -0.55 8.60 8.15 1piyB1 GLU 37 HA 0.12 0.08 0.50 -0.75 4.29 4.23 1piyB1 GLU 37 HB2 0.12 -0.04 0.06 -0.04 2.09 2.18 1piyB1 GLU 37 HB3 0.03 0.10 0.14 -0.04 1.99 2.23 1piyB1 GLU 37 HG2 0.06 0.04 -0.05 -0.04 2.34 2.35 1piyB1 GLU 37 HG3 0.02 0.01 -0.24 -0.04 2.34 2.09 1piyB1 LYS 38 H -0.11 0.53 -0.05 -0.55 8.42 8.24 1piyB1 LYS 38 HA -0.08 0.04 0.41 -0.75 4.32 3.94 1piyB1 LYS 38 HB2 -0.19 0.05 0.10 -0.04 1.87 1.80 1piyB1 LYS 38 HB3 -0.14 0.01 -0.01 -0.04 1.79 1.60 1piyB1 LYS 38 HG2 -0.09 -0.02 -0.05 -0.04 1.46 1.26 1piyB1 LYS 38 HG3 -0.07 0.01 0.01 -0.04 1.46 1.37 1piyB1 LYS 38 HD2 -0.05 -0.17 -0.07 -0.04 1.69 1.36 1piyB1 LYS 38 HD3 -0.07 0.15 -0.03 -0.04 1.68 1.69 1piyB1 LYS 38 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.87 1piyB1 LYS 38 HE3 -0.03 0.03 -0.04 -0.04 2.99 2.90 1piyB1 LEU 39 H -0.32 0.47 -0.26 -0.55 8.37 7.71 1piyB1 LEU 39 HA -0.34 0.04 0.45 -0.75 4.35 3.74 1piyB1 LEU 39 HB2 -1.09 0.05 0.16 -0.04 1.64 0.72 1piyB1 LEU 39 HB3 -1.99 -0.02 -0.00 -0.04 1.64 -0.41 1piyB1 LEU 39 HG -0.56 0.14 0.03 -0.04 1.64 1.21 1piyB1 LEU 39 HD13 -0.80 -0.03 -0.12 -0.04 0.93 -0.05 1piyB1 LEU 39 HD23 -0.34 -0.00 0.01 -0.04 0.89 0.52 1piyB1 ILE 40 H -0.04 0.46 -0.16 -0.55 8.25 7.96 1piyB1 ILE 40 HA 0.52 0.01 0.37 -0.75 4.18 4.32 1piyB1 ILE 40 HB 0.11 0.10 0.21 -0.04 1.89 2.26 1piyB1 ILE 40 HG12 0.50 -0.03 -0.08 -0.04 1.49 1.85 1piyB1 ILE 40 HG13 0.43 0.22 0.16 -0.04 1.21 1.98 1piyB1 ILE 40 HG23 0.07 -0.01 -0.14 -0.04 0.93 0.81 1piyB1 ILE 40 HD13 0.27 -0.03 -0.04 -0.04 0.88 1.04 1piyB1 GLU 41 H -0.01 0.60 -0.12 -0.55 8.60 8.53 1piyB1 GLU 41 HA -0.01 -0.00 0.38 -0.75 4.29 3.90 1piyB1 GLU 41 HB2 -0.05 0.08 0.17 -0.04 2.09 2.24 1piyB1 GLU 41 HB3 -0.05 -0.02 -0.02 -0.04 1.99 1.86 1piyB1 GLU 41 HG2 -0.03 -0.04 0.02 -0.04 2.34 2.26 1piyB1 GLU 41 HG3 -0.02 0.12 0.05 -0.04 2.34 2.46 1piyB1 LYS 42 H -0.10 0.59 -0.11 -0.55 8.42 8.25 1piyB1 LYS 42 HA -0.30 0.01 0.42 -0.75 4.32 3.69 1piyB1 LYS 42 HB2 -0.16 0.12 0.21 -0.04 1.87 2.00 1piyB1 LYS 42 HB3 -0.29 -0.00 -0.03 -0.04 1.79 1.42 1piyB1 LYS 42 HG2 -0.16 -0.02 0.04 -0.04 1.46 1.27 1piyB1 LYS 42 HG3 -0.14 -0.03 0.00 -0.04 1.46 1.25 1piyB1 LYS 42 HD2 -0.79 0.02 -0.01 -0.04 1.69 0.87 1piyB1 LYS 42 HD3 -0.43 -0.01 0.04 -0.04 1.68 1.23 1piyB1 LYS 42 HE2 -0.08 -0.03 -0.01 -0.04 2.99 2.83 1piyB1 LYS 42 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1piyB1 GLN 43 H 0.10 0.69 -0.08 -0.55 8.47 8.63 1piyB1 GLN 43 HA 0.27 0.01 0.35 -0.75 4.36 4.24 1piyB1 GLN 43 HB2 0.63 0.00 0.09 -0.04 2.15 2.83 1piyB1 GLN 43 HB3 0.44 0.06 0.11 -0.04 2.02 2.60 1piyB1 GLN 43 HG2 0.38 -0.03 -0.13 -0.04 2.40 2.59 1piyB1 GLN 43 HG3 0.35 0.00 -0.18 -0.04 2.39 2.52 1piyB1 GLN 43 HE21 0.47 -0.00 0.01 -0.04 6.97 7.40 1piyB1 GLN 43 HE22 0.42 -0.01 0.05 -0.04 7.69 8.11 1piyB1 LEU 44 H 0.12 0.59 -0.15 -0.55 8.37 8.39 1piyB1 LEU 44 HA 0.18 -0.00 0.43 -0.75 4.35 4.20 1piyB1 LEU 44 HB2 0.04 0.12 0.14 -0.04 1.64 1.90 1piyB1 LEU 44 HB3 0.04 -0.07 0.04 -0.04 1.64 1.61 1piyB1 LEU 44 HG 0.09 0.23 0.06 -0.04 1.64 1.98 1piyB1 LEU 44 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.77 1piyB1 LEU 44 HD23 0.03 -0.02 0.00 -0.04 0.89 0.86 1piyB1 SER 45 H -0.01 0.47 -0.21 -0.55 8.46 8.15 1piyB1 SER 45 HA 0.10 -0.01 0.44 -0.75 4.49 4.27 1piyB1 SER 45 HB2 0.01 -0.09 0.11 -0.04 3.95 3.94 1piyB1 SER 45 HB3 -0.06 0.02 0.13 -0.04 3.93 3.98 1piyB1 PHE 46 H 0.20 0.34 -0.46 -0.55 8.34 7.86 1piyB1 PHE 46 HA 0.17 0.11 0.69 -0.75 4.62 4.84 1piyB1 PHE 46 HB2 0.24 0.08 0.08 -0.04 3.15 3.51 1piyB1 PHE 46 HB3 0.25 -0.09 0.10 -0.04 3.06 3.28 1piyB1 PHE 46 HD2 0.12 0.03 -0.17 -0.04 7.28 7.22 1piyB1 PHE 46 HE2 0.05 -0.03 -0.06 -0.04 7.38 7.30 1piyB1 PHE 46 HZ 0.03 -0.04 -0.04 -0.04 7.32 7.23 1piyB1 PHE 47 H 0.43 0.35 -0.36 -0.55 8.34 8.21 1piyB1 PHE 47 HA 0.18 -0.05 0.38 -0.75 4.62 4.38 1piyB1 PHE 47 HB2 0.15 0.05 0.17 -0.04 3.15 3.48 1piyB1 PHE 47 HB3 0.14 0.01 0.10 -0.04 3.06 3.27 1piyB1 PHE 47 HD2 0.11 -0.00 -0.05 -0.04 7.28 7.30 1piyB1 PHE 47 HE2 0.07 -0.05 -0.06 -0.04 7.38 7.30 1piyB1 PHE 47 HZ 0.03 -0.06 -0.06 -0.04 7.32 7.18 1piyB1 TRP 48 H -0.73 0.17 0.26 -0.55 7.97 7.12 1piyB1 TRP 48 HA -0.33 0.14 0.73 -0.75 4.62 4.40 1piyB1 TRP 48 HB2 -0.14 -0.09 0.00 -0.04 3.23 2.96 1piyB1 TRP 48 HB3 -0.10 0.17 -0.08 -0.04 3.23 3.17 1piyB1 TRP 48 HD1 0.02 0.52 0.06 -0.04 7.22 7.77 1piyB1 TRP 48 HE1 0.08 0.02 -0.08 -0.04 10.20 10.18 1piyB1 TRP 48 HE3 -0.12 -0.01 -0.52 -0.04 7.59 6.90 1piyB1 TRP 48 HZ2 -0.11 -0.02 -0.14 -0.04 7.44 7.12 1piyB1 TRP 48 HZ3 -0.08 -0.08 -0.06 -0.04 7.13 6.87 1piyB1 TRP 48 HH2 -0.15 -0.04 -0.05 -0.04 7.19 6.91 1piyB1 ARG 49 H 0.03 0.22 0.10 -0.55 8.46 8.26 1piyB1 ARG 49 HA -0.34 0.25 0.94 -0.75 4.34 4.44 1piyB1 ARG 49 HB2 -0.03 -0.02 0.12 -0.04 1.90 1.92 1piyB1 ARG 49 HB3 -0.08 -0.05 0.03 -0.04 1.80 1.67 1piyB1 ARG 49 HG2 -0.24 0.11 -0.17 -0.04 1.67 1.33 1piyB1 ARG 49 HG3 -0.16 0.02 -0.17 -0.04 1.67 1.32 1piyB1 ARG 49 HD2 0.19 0.04 -0.06 -0.04 3.22 3.34 1piyB1 ARG 49 HD3 0.05 -0.02 -0.03 -0.04 3.22 3.17 1piyB1 PRO 50 HA 0.34 0.10 0.43 -0.51 4.44 4.80 1piyB1 PRO 50 HB2 0.06 0.05 -0.00 -0.04 2.28 2.34 1piyB1 PRO 50 HB3 0.27 0.05 0.10 -0.04 2.02 2.40 1piyB1 PRO 50 HG2 -0.14 -0.04 0.04 -0.04 2.03 1.84 1piyB1 PRO 50 HG3 -0.16 0.10 -0.06 -0.04 2.03 1.86 1piyB1 PRO 50 HD2 -0.26 0.10 0.25 -0.04 3.68 3.73 1piyB1 PRO 50 HD3 -0.62 0.24 0.12 -0.04 3.65 3.35 1piyB1 GLU 51 H -0.18 0.13 -0.17 -0.55 8.60 7.84 1piyB1 GLU 51 HA -0.90 0.09 0.34 -0.75 4.29 3.06 1piyB1 GLU 51 HB2 -0.10 0.00 -0.04 -0.04 2.09 1.91 1piyB1 GLU 51 HB3 -0.12 0.03 0.06 -0.04 1.99 1.92 1piyB1 GLU 51 HG2 -0.07 0.02 0.01 -0.04 2.34 2.26 1piyB1 GLU 51 HG3 -0.20 0.02 0.02 -0.04 2.34 2.15 1piyB1 GLU 52 H -0.02 0.30 -0.64 -0.55 8.60 7.69 1piyB1 GLU 52 HA 0.02 0.09 0.55 -0.75 4.29 4.20 1piyB1 GLU 52 HB2 0.05 0.20 0.09 -0.04 2.09 2.38 1piyB1 GLU 52 HB3 0.04 -0.03 0.12 -0.04 1.99 2.07 1piyB1 GLU 52 HG2 0.01 -0.08 -0.05 -0.04 2.34 2.18 1piyB1 GLU 52 HG3 0.03 0.00 0.02 -0.04 2.34 2.35 1piyB1 VAL 53 H 0.07 0.62 -0.24 -0.55 8.24 8.13 1piyB1 VAL 53 HA 0.06 0.09 0.78 -0.75 4.13 4.31 1piyB1 VAL 53 HB 0.19 0.08 0.10 -0.04 2.12 2.45 1piyB1 VAL 53 HG13 0.06 -0.02 -0.13 -0.04 0.97 0.84 1piyB1 VAL 53 HG23 0.05 -0.00 -0.07 -0.04 0.95 0.89 1piyB1 ASP 54 H 0.06 0.17 0.14 -0.55 8.40 8.23 1piyB1 ASP 54 HA 0.08 0.11 0.59 -0.75 4.63 4.66 1piyB1 ASP 54 HB2 0.04 0.11 0.11 -0.04 2.71 2.94 1piyB1 ASP 54 HB3 0.03 0.01 0.20 -0.04 2.70 2.91 1piyB1 VAL 55 H 0.02 0.31 0.21 -0.55 8.24 8.24 1piyB1 VAL 55 HA -0.02 0.05 0.91 -0.75 4.13 4.31 1piyB1 VAL 55 HB -0.10 -0.07 0.14 -0.04 2.12 2.04 1piyB1 VAL 55 HG13 -0.02 0.01 -0.30 -0.04 0.97 0.62 1piyB1 VAL 55 HG23 -0.30 0.08 -0.05 -0.04 0.95 0.64 1piyB1 SER 56 H 0.00 0.14 -0.03 -0.55 8.46 8.02 1piyB1 SER 56 HA -0.02 0.17 0.43 -0.75 4.49 4.32 1piyB1 SER 56 HB2 0.00 0.06 0.11 -0.04 3.95 4.09 1piyB1 SER 56 HB3 0.01 0.04 0.14 -0.04 3.93 4.08 1piyB1 ARG 57 H -0.02 0.06 -0.35 -0.55 8.46 7.61 1piyB1 ARG 57 HA -0.02 0.26 0.94 -0.75 4.34 4.76 1piyB1 ARG 57 HB2 -0.01 0.02 0.02 -0.04 1.90 1.89 1piyB1 ARG 57 HB3 -0.02 -0.02 -0.02 -0.04 1.80 1.70 1piyB1 ARG 57 HG2 -0.02 -0.06 0.17 -0.04 1.67 1.72 1piyB1 ARG 57 HG3 -0.01 0.06 0.05 -0.04 1.67 1.72 1piyB1 ARG 57 HD2 -0.01 0.05 0.03 -0.04 3.22 3.26 1piyB1 ARG 57 HD3 -0.00 0.02 0.01 -0.04 3.22 3.21 1piyB1 ASP 58 H -0.05 0.40 -0.14 -0.55 8.40 8.06 1piyB1 ASP 58 HA -0.10 -0.07 0.54 -0.75 4.63 4.26 1piyB1 ASP 58 HB2 -0.09 0.34 0.16 -0.04 2.71 3.08 1piyB1 ASP 58 HB3 -0.15 0.08 0.03 -0.04 2.70 2.62 1piyB1 ARG 59 H -0.05 0.21 -0.24 -0.55 8.46 7.83 1piyB1 ARG 59 HA -0.02 0.12 0.52 -0.75 4.34 4.20 1piyB1 ARG 59 HB2 -0.03 0.35 0.23 -0.04 1.90 2.41 1piyB1 ARG 59 HB3 -0.02 -0.03 0.16 -0.04 1.80 1.87 1piyB1 ARG 59 HG2 -0.00 -0.01 -0.03 -0.04 1.67 1.59 1piyB1 ARG 59 HG3 0.00 -0.03 -0.37 -0.04 1.67 1.24 1piyB1 ARG 59 HD2 0.01 -0.03 -0.12 -0.04 3.22 3.04 1piyB1 ARG 59 HD3 0.01 0.07 -0.03 -0.04 3.22 3.23 1piyB1 ILE 60 H -0.02 0.15 -0.10 -0.55 8.25 7.73 1piyB1 ILE 60 HA -0.01 0.08 0.42 -0.75 4.18 3.91 1piyB1 ILE 60 HB -0.01 0.01 0.14 -0.04 1.89 1.98 1piyB1 ILE 60 HG12 -0.01 0.00 0.07 -0.04 1.49 1.51 1piyB1 ILE 60 HG13 -0.01 0.01 0.03 -0.04 1.21 1.19 1piyB1 ILE 60 HG23 -0.02 0.05 0.05 -0.04 0.93 0.97 1piyB1 ILE 60 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.74 1piyB1 ASP 61 H -0.04 0.34 -0.16 -0.55 8.40 7.99 1piyB1 ASP 61 HA -0.05 0.07 0.40 -0.75 4.63 4.29 1piyB1 ASP 61 HB2 -0.10 0.02 0.25 -0.04 2.71 2.83 1piyB1 ASP 61 HB3 -0.10 -0.03 0.08 -0.04 2.70 2.60 1piyB1 TYR 62 H -0.01 0.59 -0.14 -0.55 8.29 8.18 1piyB1 TYR 62 HA -0.26 -0.03 0.42 -0.75 4.56 3.94 1piyB1 TYR 62 HB2 -0.31 -0.06 0.16 -0.04 3.06 2.81 1piyB1 TYR 62 HB3 -0.14 0.19 0.22 -0.04 2.98 3.21 1piyB1 TYR 62 HD2 -0.25 0.05 -0.00 -0.04 7.15 6.90 1piyB1 TYR 62 HE2 0.06 -0.00 0.03 -0.04 6.85 6.89 1piyB1 GLN 63 H -0.00 0.41 -0.10 -0.55 8.47 8.23 1piyB1 GLN 63 HA -0.15 0.03 0.48 -0.75 4.36 3.96 1piyB1 GLN 63 HB2 -0.03 0.03 0.12 -0.04 2.15 2.23 1piyB1 GLN 63 HB3 -0.03 -0.06 0.06 -0.04 2.02 1.94 1piyB1 GLN 63 HG2 0.05 0.40 0.16 -0.04 2.40 2.97 1piyB1 GLN 63 HG3 0.01 -0.12 -0.04 -0.04 2.39 2.20 1piyB1 GLN 63 HE21 0.05 -0.04 -0.04 -0.04 6.97 6.90 1piyB1 GLN 63 HE22 0.04 -0.04 -0.07 -0.04 7.69 7.58 1piyB1 ALA 64 H -0.07 0.45 -0.15 -0.55 8.40 8.08 1piyB1 ALA 64 HA -0.06 0.01 0.46 -0.75 4.34 4.00 1piyB1 ALA 64 HB3 -0.04 -0.02 0.10 -0.04 1.41 1.41 1piyB1 LEU 65 H -0.16 0.23 -0.39 -0.55 8.37 7.50 1piyB1 LEU 65 HA -0.07 -0.02 0.39 -0.75 4.35 3.89 1piyB1 LEU 65 HB2 -0.29 0.18 0.06 -0.04 1.64 1.55 1piyB1 LEU 65 HB3 -0.12 -0.10 -0.03 -0.04 1.64 1.35 1piyB1 LEU 65 HG -0.16 0.32 0.07 -0.04 1.64 1.83 1piyB1 LEU 65 HD13 -0.29 -0.03 -0.09 -0.04 0.93 0.48 1piyB1 LEU 65 HD23 0.05 -0.04 -0.02 -0.04 0.89 0.84 1piyB1 PRO 66 HA -0.03 0.12 0.50 -0.51 4.44 4.52 1piyB1 PRO 66 HB2 -0.21 -0.16 0.08 -0.04 2.28 1.95 1piyB1 PRO 66 HB3 0.09 0.04 0.18 -0.04 2.02 2.29 1piyB1 PRO 66 HG2 0.02 0.02 0.13 -0.04 2.03 2.16 1piyB1 PRO 66 HG3 0.00 0.12 0.14 -0.04 2.03 2.25 1piyB1 PRO 66 HD2 -0.09 0.00 0.22 -0.04 3.68 3.77 1piyB1 PRO 66 HD3 -0.04 0.21 0.25 -0.04 3.65 4.02 1piyB1 GLU 67 H 0.01 0.16 0.20 -0.55 8.60 8.42 1piyB1 GLU 67 HA -0.07 0.17 0.39 -0.75 4.29 4.03 1piyB1 GLU 67 HB2 0.03 -0.03 0.18 -0.04 2.09 2.23 1piyB1 GLU 67 HB3 -0.00 0.02 0.03 -0.04 1.99 2.00 1piyB1 GLU 67 HG2 -0.02 0.01 0.14 -0.04 2.34 2.43 1piyB1 GLU 67 HG3 -0.01 0.01 0.08 -0.04 2.34 2.37 1piyB1 HIS 68 H 0.22 0.13 -0.10 -0.55 8.41 8.11 1piyB1 HIS 68 HA -0.01 0.09 0.41 -0.75 4.63 4.37 1piyB1 HIS 68 HB2 0.01 0.01 -0.16 -0.04 3.26 3.09 1piyB1 HIS 68 HB3 -0.02 0.09 0.02 -0.04 3.20 3.25 1piyB1 HIS 68 HD2 0.08 0.06 -0.52 -0.04 6.97 6.55 1piyB1 HIS 68 HE1 -0.00 -0.02 0.05 -0.04 7.75 7.74 1piyB1 GLU 69 H -0.53 0.17 -0.40 -0.55 8.60 7.29 1piyB1 GLU 69 HA 0.01 0.07 0.47 -0.75 4.29 4.09 1piyB1 GLU 69 HB2 -0.20 0.15 0.08 -0.04 2.09 2.07 1piyB1 GLU 69 HB3 0.15 -0.01 -0.02 -0.04 1.99 2.08 1piyB1 GLU 69 HG2 -0.06 -0.01 -0.04 -0.04 2.34 2.18 1piyB1 GLU 69 HG3 -0.71 -0.01 -0.05 -0.04 2.34 1.53 1piyB1 LYS 70 H -0.09 0.45 -0.21 -0.55 8.42 8.01 1piyB1 LYS 70 HA -0.05 0.03 0.43 -0.75 4.32 3.96 1piyB1 LYS 70 HB2 -0.10 0.13 0.16 -0.04 1.87 2.02 1piyB1 LYS 70 HB3 -0.13 -0.08 -0.02 -0.04 1.79 1.51 1piyB1 LYS 70 HG2 -1.00 0.05 0.07 -0.04 1.46 0.53 1piyB1 LYS 70 HG3 -0.33 0.17 -0.12 -0.04 1.46 1.14 1piyB1 LYS 70 HD2 -0.21 -0.10 0.00 -0.04 1.69 1.35 1piyB1 LYS 70 HD3 -0.44 -0.12 -0.00 -0.04 1.68 1.08 1piyB1 LYS 70 HE2 -0.24 -0.15 0.04 -0.04 2.99 2.60 1piyB1 LYS 70 HE3 -0.61 0.28 0.11 -0.04 2.99 2.73 1piyB1 HIS 71 H 0.11 0.46 -0.22 -0.55 8.41 8.21 1piyB1 HIS 71 HA 0.01 -0.03 0.36 -0.75 4.63 4.21 1piyB1 HIS 71 HB2 -0.05 -0.00 0.11 -0.04 3.26 3.28 1piyB1 HIS 71 HB3 -0.06 0.23 0.18 -0.04 3.20 3.50 1piyB1 HIS 71 HD2 -0.07 -0.04 0.01 -0.04 6.97 6.82 1piyB1 HIS 71 HE1 -1.34 0.28 -0.02 -0.04 7.75 6.63 1piyB1 ILE 72 H 0.11 0.42 -0.20 -0.55 8.25 8.03 1piyB1 ILE 72 HA -0.18 0.03 0.41 -0.75 4.18 3.68 1piyB1 ILE 72 HB 0.28 0.05 0.17 -0.04 1.89 2.35 1piyB1 ILE 72 HG12 -0.12 0.02 -0.00 -0.04 1.49 1.35 1piyB1 ILE 72 HG13 0.11 0.26 0.16 -0.04 1.21 1.70 1piyB1 ILE 72 HG23 0.18 -0.03 -0.16 -0.04 0.93 0.88 1piyB1 ILE 72 HD13 0.34 -0.02 -0.12 -0.04 0.88 1.04 1piyB1 PHE 73 H 0.32 0.66 -0.09 -0.55 8.34 8.68 1piyB1 PHE 73 HA 0.11 0.02 0.34 -0.75 4.62 4.34 1piyB1 PHE 73 HB2 -0.73 0.02 0.10 -0.04 3.15 2.50 1piyB1 PHE 73 HB3 -0.04 0.10 0.16 -0.04 3.06 3.24 1piyB1 PHE 73 HD2 -0.37 0.06 -0.09 -0.04 7.28 6.84 1piyB1 PHE 73 HE2 -0.25 0.00 -0.06 -0.04 7.38 7.04 1piyB1 PHE 73 HZ -0.15 -0.06 -0.04 -0.04 7.32 7.03 1piyB1 ILE 74 H 0.19 0.82 -0.03 -0.55 8.25 8.68 1piyB1 ILE 74 HA -0.22 -0.01 0.45 -0.75 4.18 3.65 1piyB1 ILE 74 HB 0.25 0.10 0.09 -0.04 1.89 2.30 1piyB1 ILE 74 HG12 0.02 0.00 -0.04 -0.04 1.49 1.43 1piyB1 ILE 74 HG13 -0.07 -0.06 0.00 -0.04 1.21 1.05 1piyB1 ILE 74 HG23 0.04 0.01 -0.12 -0.04 0.93 0.82 1piyB1 ILE 74 HD13 -0.17 -0.01 -0.02 -0.04 0.88 0.64 1piyB1 SER 75 H -0.12 0.66 -0.17 -0.55 8.46 8.28 1piyB1 SER 75 HA 0.08 -0.01 0.43 -0.75 4.49 4.23 1piyB1 SER 75 HB2 -0.26 0.14 0.14 -0.04 3.95 3.93 1piyB1 SER 75 HB3 0.07 -0.11 -0.02 -0.04 3.93 3.84 1piyB1 ASN 76 H 0.00 0.56 -0.19 -0.55 8.53 8.36 1piyB1 ASN 76 HA 0.26 0.00 0.44 -0.75 4.76 4.70 1piyB1 ASN 76 HB2 0.13 0.10 0.11 -0.04 2.88 3.18 1piyB1 ASN 76 HB3 -0.08 0.13 0.12 -0.04 2.79 2.92 1piyB1 ASN 76 HD21 0.03 0.18 0.00 -0.04 7.03 7.21 1piyB1 ASN 76 HD22 -0.07 0.02 -0.13 -0.04 7.74 7.52 1piyB1 LEU 77 H -0.32 0.57 -0.12 -0.55 8.37 7.95 1piyB1 LEU 77 HA -0.28 -0.01 0.40 -0.75 4.35 3.70 1piyB1 LEU 77 HB2 -0.75 0.08 0.11 -0.04 1.64 1.05 1piyB1 LEU 77 HB3 -0.37 0.11 0.11 -0.04 1.64 1.45 1piyB1 LEU 77 HG -0.22 -0.03 -0.13 -0.04 1.64 1.22 1piyB1 LEU 77 HD13 -0.10 -0.02 0.03 -0.04 0.93 0.79 1piyB1 LEU 77 HD23 -0.15 -0.01 -0.05 -0.04 0.89 0.64 1piyB1 LYS 78 H -0.10 0.54 -0.32 -0.55 8.42 7.99 1piyB1 LYS 78 HA -0.12 -0.00 0.42 -0.75 4.32 3.86 1piyB1 LYS 78 HB2 0.04 0.15 0.16 -0.04 1.87 2.18 1piyB1 LYS 78 HB3 0.01 -0.06 -0.01 -0.04 1.79 1.68 1piyB1 LYS 78 HG2 -0.08 -0.05 -0.01 -0.04 1.46 1.28 1piyB1 LYS 78 HG3 -0.08 0.20 0.06 -0.04 1.46 1.60 1piyB1 LYS 78 HD2 0.03 -0.05 -0.10 -0.04 1.69 1.54 1piyB1 LYS 78 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 1piyB1 LYS 78 HE2 0.00 0.03 -0.29 -0.04 2.99 2.69 1piyB1 LYS 78 HE3 0.08 -0.01 -0.07 -0.04 2.99 2.95 1piyB1 TYR 79 H 0.02 0.47 -0.23 -0.55 8.29 8.00 1piyB1 TYR 79 HA -0.27 0.01 0.44 -0.75 4.56 3.98 1piyB1 TYR 79 HB2 -0.59 0.07 0.13 -0.04 3.06 2.63 1piyB1 TYR 79 HB3 -0.34 0.14 0.15 -0.04 2.98 2.89 1piyB1 TYR 79 HD2 -0.43 0.01 0.01 -0.04 7.15 6.70 1piyB1 TYR 79 HE2 -0.34 0.01 -0.01 -0.04 6.85 6.46 1piyB1 GLN 80 H -0.19 0.54 -0.12 -0.55 8.47 8.16 1piyB1 GLN 80 HA -0.29 0.01 0.41 -0.75 4.36 3.74 1piyB1 GLN 80 HB2 -0.48 0.10 0.11 -0.04 2.15 1.85 1piyB1 GLN 80 HB3 -0.05 -0.05 -0.00 -0.04 2.02 1.88 1piyB1 GLN 80 HG2 0.02 -0.05 -0.00 -0.04 2.40 2.33 1piyB1 GLN 80 HG3 -0.08 0.27 0.07 -0.04 2.39 2.61 1piyB1 GLN 80 HE21 0.09 -0.02 -0.13 -0.04 6.97 6.87 1piyB1 GLN 80 HE22 0.14 -0.03 -0.19 -0.04 7.69 7.57 1piyB1 THR 81 H -0.42 0.56 -0.25 -0.55 8.28 7.62 1piyB1 THR 81 HA -0.27 -0.02 0.36 -0.75 4.39 3.71 1piyB1 THR 81 HB -0.11 0.16 0.14 -0.04 4.32 4.47 1piyB1 THR 81 HG23 0.21 -0.03 -0.06 -0.04 1.22 1.29 1piyB1 LEU 82 H -0.17 0.51 -0.22 -0.55 8.37 7.94 1piyB1 LEU 82 HA -0.05 0.00 0.42 -0.75 4.35 3.96 1piyB1 LEU 82 HB2 -0.06 0.06 0.12 -0.04 1.64 1.71 1piyB1 LEU 82 HB3 -0.22 0.15 0.20 -0.04 1.64 1.73 1piyB1 LEU 82 HG -0.04 -0.00 -0.05 -0.04 1.64 1.51 1piyB1 LEU 82 HD13 -0.16 -0.03 -0.34 -0.04 0.93 0.36 1piyB1 LEU 82 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.79 1piyB1 LEU 83 H -0.39 0.63 -0.09 -0.55 8.37 7.97 1piyB1 LEU 83 HA -0.26 -0.02 0.38 -0.75 4.35 3.70 1piyB1 LEU 83 HB2 -0.51 0.13 0.15 -0.04 1.64 1.37 1piyB1 LEU 83 HB3 -0.74 -0.06 -0.01 -0.04 1.64 0.79 1piyB1 LEU 83 HG -1.16 0.30 0.07 -0.04 1.64 0.81 1piyB1 LEU 83 HD13 -1.15 -0.02 -0.12 -0.04 0.93 -0.40 1piyB1 LEU 83 HD23 -0.57 -0.03 -0.03 -0.04 0.89 0.22 1piyB1 ASP 84 H 0.10 0.60 -0.14 -0.55 8.40 8.41 1piyB1 ASP 84 HA 0.23 0.02 0.52 -0.75 4.63 4.65 1piyB1 ASP 84 HB2 0.52 0.11 0.05 -0.04 2.71 3.35 1piyB1 ASP 84 HB3 0.27 0.04 0.02 -0.04 2.70 2.99 1piyB1 SER 85 H 0.03 0.47 -0.29 -0.55 8.46 8.13 1piyB1 SER 85 HA 0.00 0.01 0.47 -0.75 4.49 4.22 1piyB1 SER 85 HB2 -0.02 0.15 0.23 -0.04 3.95 4.26 1piyB1 SER 85 HB3 -0.02 -0.07 0.02 -0.04 3.93 3.81 1piyB1 ILE 86 H -0.05 0.54 -0.09 -0.55 8.25 8.11 1piyB1 ILE 86 HA -0.11 0.02 0.46 -0.75 4.18 3.79 1piyB1 ILE 86 HB -0.05 0.16 0.16 -0.04 1.89 2.13 1piyB1 ILE 86 HG12 -0.05 -0.05 0.03 -0.04 1.49 1.37 1piyB1 ILE 86 HG13 -0.05 0.09 0.06 -0.04 1.21 1.27 1piyB1 ILE 86 HG23 -0.02 -0.03 -0.15 -0.04 0.93 0.69 1piyB1 ILE 86 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.78 1piyB1 GLN 87 H -0.02 0.54 -0.09 -0.55 8.47 8.36 1piyB1 GLN 87 HA -0.18 -0.00 0.47 -0.75 4.36 3.89 1piyB1 GLN 87 HB2 0.13 0.04 0.10 -0.04 2.15 2.38 1piyB1 GLN 87 HB3 0.02 -0.04 0.05 -0.04 2.02 2.01 1piyB1 GLN 87 HG2 0.08 0.17 0.07 -0.04 2.40 2.68 1piyB1 GLN 87 HG3 0.33 -0.05 -0.05 -0.04 2.39 2.58 1piyB1 GLN 87 HE21 0.32 -0.03 -0.02 -0.04 6.97 7.20 1piyB1 GLN 87 HE22 0.47 0.01 -0.02 -0.04 7.69 8.11 1piyB1 GLY 88 H -0.09 0.40 -0.48 -0.55 8.43 7.71 1piyB1 GLY 88 HA2 -0.18 0.15 0.56 -0.51 4.01 4.03 1piyB1 GLY 88 HA3 -0.11 0.04 0.27 -0.51 4.01 3.70 1piyB1 ARG 89 H -0.18 0.24 -0.18 -0.55 8.46 7.79 1piyB1 ARG 89 HA -0.17 0.21 0.95 -0.75 4.34 4.58 1piyB1 ARG 89 HB2 -0.14 -0.05 0.04 -0.04 1.90 1.71 1piyB1 ARG 89 HB3 -0.12 0.02 0.00 -0.04 1.80 1.66 1piyB1 ARG 89 HG2 -0.17 0.15 0.18 -0.04 1.67 1.79 1piyB1 ARG 89 HG3 -0.21 -0.03 -0.11 -0.04 1.67 1.28 1piyB1 ARG 89 HD2 -0.11 -0.03 -0.01 -0.04 3.22 3.03 1piyB1 ARG 89 HD3 -0.11 -0.03 -0.03 -0.04 3.22 3.00 1piyB1 SER 90 H -0.34 0.61 0.16 -0.55 8.46 8.34 1piyB1 SER 90 HA -0.42 -0.02 0.36 -0.75 4.49 3.66 1piyB1 SER 90 HB2 -0.93 0.07 0.06 -0.04 3.95 3.11 1piyB1 SER 90 HB3 -2.09 -0.08 0.01 -0.04 3.93 1.73 1piyB1 PRO 91 HA -0.24 0.03 0.44 -0.51 4.44 4.15 1piyB1 PRO 91 HB2 -0.72 0.09 0.02 -0.04 2.28 1.63 1piyB1 PRO 91 HB3 -1.03 -0.02 0.07 -0.04 2.02 1.00 1piyB1 PRO 91 HG2 -1.33 0.14 0.05 -0.04 2.03 0.86 1piyB1 PRO 91 HG3 -0.77 -0.03 0.03 -0.04 2.03 1.21 1piyB1 PRO 91 HD2 -0.48 0.28 -0.21 -0.04 3.68 3.23 1piyB1 PRO 91 HD3 -0.46 0.05 0.10 -0.04 3.65 3.30 1piyB1 ASN 92 H -0.29 0.26 -0.41 -0.55 8.53 7.55 1piyB1 ASN 92 HA -0.13 -0.01 0.40 -0.75 4.76 4.27 1piyB1 ASN 92 HB2 -0.16 0.20 0.16 -0.04 2.88 3.03 1piyB1 ASN 92 HB3 -0.11 -0.01 -0.02 -0.04 2.79 2.61 1piyB1 ASN 92 HD21 -0.09 -0.01 0.06 -0.04 7.03 6.94 1piyB1 ASN 92 HD22 -0.11 0.07 0.07 -0.04 7.74 7.73 1piyB1 VAL 93 H -0.18 0.52 0.05 -0.55 8.24 8.09 1piyB1 VAL 93 HA -0.10 0.06 0.37 -0.75 4.13 3.70 1piyB1 VAL 93 HB -0.15 -0.02 0.03 -0.04 2.12 1.94 1piyB1 VAL 93 HG13 -0.07 -0.01 -0.08 -0.04 0.97 0.77 1piyB1 VAL 93 HG23 -0.11 0.03 0.02 -0.04 0.95 0.84 1piyB1 ALA 94 H -0.13 0.59 -0.17 -0.55 8.40 8.15 1piyB1 ALA 94 HA 0.01 0.12 0.63 -0.75 4.34 4.34 1piyB1 ALA 94 HB3 0.11 -0.02 0.03 -0.04 1.41 1.49 1piyB1 LEU 95 H -0.03 0.51 -0.01 -0.55 8.37 8.28 1piyB1 LEU 95 HA 0.06 0.15 0.85 -0.75 4.35 4.65 1piyB1 LEU 95 HB2 0.04 0.19 0.15 -0.04 1.64 1.98 1piyB1 LEU 95 HB3 0.23 -0.11 0.01 -0.04 1.64 1.73 1piyB1 LEU 95 HG 0.05 0.00 0.03 -0.04 1.64 1.68 1piyB1 LEU 95 HD13 0.19 -0.02 -0.01 -0.04 0.93 1.05 1piyB1 LEU 95 HD23 0.03 0.01 -0.16 -0.04 0.89 0.73 1piyB1 LEU 96 H -0.02 0.41 0.12 -0.55 8.37 8.33 1piyB1 LEU 96 HA 0.04 -0.07 0.42 -0.75 4.35 3.98 1piyB1 LEU 96 HB2 -0.06 0.33 0.18 -0.04 1.64 2.05 1piyB1 LEU 96 HB3 -0.01 -0.04 -0.01 -0.04 1.64 1.54 1piyB1 LEU 96 HG 0.00 -0.07 0.08 -0.04 1.64 1.62 1piyB1 LEU 96 HD13 -0.06 -0.02 0.13 -0.04 0.93 0.95 1piyB1 LEU 96 HD23 -0.04 -0.00 0.01 -0.04 0.89 0.81 1piyB1 PRO 97 HA -0.27 0.08 0.44 -0.51 4.44 4.18 1piyB1 PRO 97 HB2 0.08 0.04 -0.08 -0.04 2.28 2.29 1piyB1 PRO 97 HB3 -0.24 -0.02 0.07 -0.04 2.02 1.78 1piyB1 PRO 97 HG2 -0.10 0.17 0.01 -0.04 2.03 2.07 1piyB1 PRO 97 HG3 -0.29 -0.04 -0.03 -0.04 2.03 1.62 1piyB1 PRO 97 HD2 -0.02 0.17 -0.59 -0.04 3.68 3.20 1piyB1 PRO 97 HD3 -0.08 0.18 -0.06 -0.04 3.65 3.65 1piyB1 LEU 98 H 0.10 0.53 -0.55 -0.55 8.37 7.91 1piyB1 LEU 98 HA 0.20 0.22 1.01 -0.75 4.35 5.03 1piyB1 LEU 98 HB2 0.03 0.10 0.07 -0.04 1.64 1.80 1piyB1 LEU 98 HB3 -0.43 -0.21 0.10 -0.04 1.64 1.07 1piyB1 LEU 98 HG 0.06 0.06 -0.23 -0.04 1.64 1.48 1piyB1 LEU 98 HD13 -0.14 -0.02 -0.01 -0.04 0.93 0.72 1piyB1 LEU 98 HD23 0.07 0.02 -0.06 -0.04 0.89 0.88 1piyB1 ILE 99 H 0.11 0.29 0.08 -0.55 8.25 8.18 1piyB1 ILE 99 HA -0.13 0.15 0.71 -0.75 4.18 4.15 1piyB1 ILE 99 HB 0.02 0.07 0.14 -0.04 1.89 2.08 1piyB1 ILE 99 HG12 -0.26 -0.04 -0.04 -0.04 1.49 1.11 1piyB1 ILE 99 HG13 0.16 0.20 -0.04 -0.04 1.21 1.49 1piyB1 ILE 99 HG23 -0.13 -0.05 -0.04 -0.04 0.93 0.67 1piyB1 ILE 99 HD13 0.05 -0.03 -0.22 -0.04 0.88 0.64 1piyB1 SER 100 H -0.13 0.61 0.29 -0.55 8.46 8.68 1piyB1 SER 100 HA 0.01 0.25 0.84 -0.75 4.49 4.84 1piyB1 SER 100 HB2 0.07 -0.21 -0.37 -0.04 3.95 3.40 1piyB1 SER 100 HB3 0.02 0.38 -0.17 -0.04 3.93 4.11 1piyB1 ILE 101 H -0.09 0.12 0.14 -0.55 8.25 7.86 1piyB1 ILE 101 HA -0.04 0.30 0.94 -0.75 4.18 4.63 1piyB1 ILE 101 HB -0.01 -0.15 0.13 -0.04 1.89 1.82 1piyB1 ILE 101 HG12 -0.11 0.13 0.15 -0.04 1.49 1.62 1piyB1 ILE 101 HG13 -0.06 -0.37 0.10 -0.04 1.21 0.84 1piyB1 ILE 101 HG23 -0.02 0.11 -0.21 -0.04 0.93 0.77 1piyB1 ILE 101 HD13 0.13 0.01 0.00 -0.04 0.88 0.98 1piyB1 PRO 102 HA -0.03 0.10 0.47 -0.51 4.44 4.47 1piyB1 PRO 102 HB2 -0.22 0.11 0.14 -0.04 2.28 2.27 1piyB1 PRO 102 HB3 -0.12 0.18 0.22 -0.04 2.02 2.25 1piyB1 PRO 102 HG2 -0.07 -0.06 0.21 -0.04 2.03 2.07 1piyB1 PRO 102 HG3 -0.10 0.07 0.18 -0.04 2.03 2.14 1piyB1 PRO 102 HD2 -0.05 0.15 0.32 -0.04 3.68 4.06 1piyB1 PRO 102 HD3 -0.06 0.21 0.20 -0.04 3.65 3.96 1piyB1 GLU 103 H 0.03 0.13 -0.05 -0.55 8.60 8.17 1piyB1 GLU 103 HA 0.23 0.15 0.41 -0.75 4.29 4.32 1piyB1 GLU 103 HB2 0.25 -0.03 -0.03 -0.04 2.09 2.24 1piyB1 GLU 103 HB3 0.14 0.08 0.11 -0.04 1.99 2.29 1piyB1 GLU 103 HG2 0.19 0.01 -0.03 -0.04 2.34 2.47 1piyB1 GLU 103 HG3 0.36 0.12 0.04 -0.04 2.34 2.82 1piyB1 LEU 104 H -0.01 0.17 -0.22 -0.55 8.37 7.75 1piyB1 LEU 104 HA -0.19 0.06 0.51 -0.75 4.35 3.98 1piyB1 LEU 104 HB2 -0.48 -0.06 0.10 -0.04 1.64 1.17 1piyB1 LEU 104 HB3 -0.22 0.12 0.16 -0.04 1.64 1.66 1piyB1 LEU 104 HG -0.21 0.04 -0.15 -0.04 1.64 1.28 1piyB1 LEU 104 HD13 -0.55 -0.01 0.04 -0.04 0.93 0.37 1piyB1 LEU 104 HD23 -0.69 0.03 0.01 -0.04 0.89 0.20 1piyB1 GLU 105 H 0.00 0.39 -0.06 -0.55 8.60 8.39 1piyB1 GLU 105 HA 0.03 0.06 0.41 -0.75 4.29 4.03 1piyB1 GLU 105 HB2 0.01 0.04 0.04 -0.04 2.09 2.14 1piyB1 GLU 105 HB3 0.04 0.04 0.13 -0.04 1.99 2.17 1piyB1 GLU 105 HG2 0.05 -0.04 -0.22 -0.04 2.34 2.08 1piyB1 GLU 105 HG3 0.04 0.02 0.04 -0.04 2.34 2.41 1piyB1 THR 106 H 0.16 0.55 -0.09 -0.55 8.28 8.35 1piyB1 THR 106 HA 0.12 0.06 0.45 -0.75 4.39 4.27 1piyB1 THR 106 HB 0.38 0.05 0.08 -0.04 4.32 4.78 1piyB1 THR 106 HG23 0.11 -0.01 -0.05 -0.04 1.22 1.24 1piyB1 TRP 107 H 0.34 0.38 -0.31 -0.55 7.97 7.84 1piyB1 TRP 107 HA 0.15 0.02 0.44 -0.75 4.62 4.48 1piyB1 TRP 107 HB2 0.19 0.08 0.18 -0.04 3.23 3.63 1piyB1 TRP 107 HB3 0.04 0.05 0.23 -0.04 3.23 3.52 1piyB1 TRP 107 HD1 0.09 0.00 -0.05 -0.04 7.22 7.23 1piyB1 TRP 107 HE1 -0.21 -0.01 -0.04 -0.04 10.20 9.90 1piyB1 TRP 107 HE3 0.15 0.01 -0.02 -0.04 7.59 7.69 1piyB1 TRP 107 HZ2 -0.18 0.02 -0.16 -0.04 7.44 7.08 1piyB1 TRP 107 HZ3 0.15 0.10 -0.20 -0.04 7.13 7.14 1piyB1 TRP 107 HH2 0.22 0.03 -0.12 -0.04 7.19 7.28 1piyB1 VAL 108 H 0.12 0.63 -0.12 -0.55 8.24 8.32 1piyB1 VAL 108 HA -0.03 -0.01 0.36 -0.75 4.13 3.70 1piyB1 VAL 108 HB 0.02 0.16 0.14 -0.04 2.12 2.40 1piyB1 VAL 108 HG13 -0.14 -0.01 -0.22 -0.04 0.97 0.55 1piyB1 VAL 108 HG23 0.21 0.02 0.02 -0.04 0.95 1.17 1piyB1 GLU 109 H -0.01 0.45 -0.21 -0.55 8.60 8.29 1piyB1 GLU 109 HA -0.09 0.02 0.45 -0.75 4.29 3.91 1piyB1 GLU 109 HB2 0.01 0.06 0.10 -0.04 2.09 2.22 1piyB1 GLU 109 HB3 -0.03 -0.03 0.06 -0.04 1.99 1.95 1piyB1 GLU 109 HG2 -0.04 -0.06 0.02 -0.04 2.34 2.23 1piyB1 GLU 109 HG3 0.01 0.33 0.09 -0.04 2.34 2.73 1piyB1 THR 110 H -0.03 0.53 -0.20 -0.55 8.28 8.03 1piyB1 THR 110 HA 0.08 0.02 0.50 -0.75 4.39 4.24 1piyB1 THR 110 HB 0.08 0.06 0.20 -0.04 4.32 4.62 1piyB1 THR 110 HG23 0.24 -0.01 -0.06 -0.04 1.22 1.34 1piyB1 TRP 111 H -0.47 0.79 -0.00 -0.55 7.97 7.74 1piyB1 TRP 111 HA -0.60 -0.01 0.40 -0.75 4.62 3.65 1piyB1 TRP 111 HB2 -1.92 -0.04 0.07 -0.04 3.23 1.30 1piyB1 TRP 111 HB3 -0.91 0.12 0.22 -0.04 3.23 2.61 1piyB1 TRP 111 HD1 -1.27 -0.05 -0.06 -0.04 7.22 5.81 1piyB1 TRP 111 HE1 -0.17 -0.03 -0.06 -0.04 10.20 9.90 1piyB1 TRP 111 HE3 -0.40 -0.01 -0.04 -0.04 7.59 7.11 1piyB1 TRP 111 HZ2 0.11 -0.01 -0.04 -0.04 7.44 7.45 1piyB1 TRP 111 HZ3 0.09 -0.02 -0.04 -0.04 7.13 7.12 1piyB1 TRP 111 HH2 0.11 -0.02 -0.04 -0.04 7.19 7.20 1piyB1 ALA 112 H -0.31 0.66 -0.07 -0.55 8.40 8.14 1piyB1 ALA 112 HA -0.49 0.12 0.44 -0.75 4.34 3.66 1piyB1 ALA 112 HB3 -0.30 0.05 0.13 -0.04 1.41 1.25 1piyB1 PHE 113 H 0.03 0.50 -0.26 -0.55 8.34 8.07 1piyB1 PHE 113 HA -0.11 -0.02 0.44 -0.75 4.62 4.19 1piyB1 PHE 113 HB2 -0.08 0.02 0.18 -0.04 3.15 3.23 1piyB1 PHE 113 HB3 -0.06 0.16 0.24 -0.04 3.06 3.36 1piyB1 PHE 113 HD2 -0.03 0.03 0.01 -0.04 7.28 7.25 1piyB1 PHE 113 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.33 1piyB1 PHE 113 HZ 0.05 -0.01 -0.01 -0.04 7.32 7.30 1piyB1 SER 114 H -0.01 0.62 -0.13 -0.55 8.46 8.40 1piyB1 SER 114 HA -0.40 -0.01 0.43 -0.75 4.49 3.75 1piyB1 SER 114 HB2 0.12 -0.07 0.10 -0.04 3.95 4.05 1piyB1 SER 114 HB3 0.18 0.06 0.12 -0.04 3.93 4.26 1piyB1 GLU 115 H -0.21 0.50 -0.35 -0.55 8.60 8.00 1piyB1 GLU 115 HA -0.48 -0.04 0.46 -0.75 4.29 3.47 1piyB1 GLU 115 HB2 -0.16 0.23 -0.01 -0.04 2.09 2.11 1piyB1 GLU 115 HB3 -0.01 -0.11 -0.04 -0.04 1.99 1.78 1piyB1 GLU 115 HG2 -0.12 0.36 0.07 -0.04 2.34 2.60 1piyB1 GLU 115 HG3 -0.20 0.11 -0.14 -0.04 2.34 2.07 1piyB1 THR 116 H -0.29 0.50 -0.11 -0.55 8.28 7.84 1piyB1 THR 116 HA -0.12 0.01 0.48 -0.75 4.39 4.01 1piyB1 THR 116 HB -0.12 -0.09 0.10 -0.04 4.32 4.17 1piyB1 THR 116 HG23 -0.09 0.05 0.09 -0.04 1.22 1.22 1piyB1 ILE 117 H -0.50 0.42 -0.29 -0.55 8.25 7.33 1piyB1 ILE 117 HA -0.37 0.00 0.48 -0.75 4.18 3.55 1piyB1 ILE 117 HB -0.59 0.21 0.18 -0.04 1.89 1.65 1piyB1 ILE 117 HG12 -0.95 0.19 0.12 -0.04 1.49 0.82 1piyB1 ILE 117 HG13 -0.55 0.01 0.09 -0.04 1.21 0.72 1piyB1 ILE 117 HG23 -1.12 -0.01 0.03 -0.04 0.93 -0.22 1piyB1 ILE 117 HD13 -0.35 -0.03 0.01 -0.04 0.88 0.47 1piyB1 HIS 118 H -0.25 0.42 -0.14 -0.55 8.41 7.89 1piyB1 HIS 118 HA -0.17 -0.00 0.40 -0.75 4.63 4.10 1piyB1 HIS 118 HB2 0.03 0.23 0.21 -0.04 3.26 3.69 1piyB1 HIS 118 HB3 -0.07 -0.08 0.02 -0.04 3.20 3.03 1piyB1 HIS 118 HD2 0.04 -0.09 -0.03 -0.04 6.97 6.84 1piyB1 HIS 118 HE1 0.11 -0.04 -0.03 -0.04 7.75 7.75 1piyB1 SER 119 H -0.01 0.59 -0.15 -0.55 8.46 8.35 1piyB1 SER 119 HA 0.30 -0.03 0.34 -0.75 4.49 4.36 1piyB1 SER 119 HB2 -0.01 0.16 0.13 -0.04 3.95 4.19 1piyB1 SER 119 HB3 0.07 -0.07 0.00 -0.04 3.93 3.89 1piyB1 ARG 120 H -0.10 0.52 -0.30 -0.55 8.46 8.02 1piyB1 ARG 120 HA 0.00 -0.02 0.45 -0.75 4.34 4.02 1piyB1 ARG 120 HB2 -0.17 0.18 0.24 -0.04 1.90 2.11 1piyB1 ARG 120 HB3 -0.08 -0.11 0.07 -0.04 1.80 1.65 1piyB1 ARG 120 HG2 -0.05 -0.08 0.05 -0.04 1.67 1.55 1piyB1 ARG 120 HG3 -0.09 0.31 0.13 -0.04 1.67 1.97 1piyB1 ARG 120 HD2 -0.06 -0.01 -0.02 -0.04 3.22 3.09 1piyB1 ARG 120 HD3 -0.13 0.01 0.01 -0.04 3.22 3.07 1piyB1 SER 121 H -0.14 0.61 -0.15 -0.55 8.46 8.23 1piyB1 SER 121 HA 0.10 -0.05 0.42 -0.75 4.49 4.20 1piyB1 SER 121 HB2 0.25 -0.09 0.07 -0.04 3.95 4.14 1piyB1 SER 121 HB3 0.10 0.07 0.13 -0.04 3.93 4.19 1piyB1 TYR 122 H -0.17 0.55 -0.17 -0.55 8.29 7.95 1piyB1 TYR 122 HA 0.09 -0.02 0.40 -0.75 4.56 4.29 1piyB1 TYR 122 HB2 0.15 0.16 0.11 -0.04 3.06 3.43 1piyB1 TYR 122 HB3 0.09 -0.07 0.02 -0.04 2.98 2.98 1piyB1 TYR 122 HD2 0.09 -0.04 -0.04 -0.04 7.15 7.12 1piyB1 TYR 122 HE2 0.13 -0.02 -0.16 -0.04 6.85 6.77 1piyB1 THR 123 H 0.23 0.48 -0.22 -0.55 8.28 8.22 1piyB1 THR 123 HA 0.41 -0.04 0.42 -0.75 4.39 4.42 1piyB1 THR 123 HB 0.13 0.21 0.18 -0.04 4.32 4.80 1piyB1 THR 123 HG23 0.15 -0.02 -0.13 -0.04 1.22 1.17 1piyB1 HIS 124 H 0.22 0.47 -0.23 -0.55 8.41 8.32 1piyB1 HIS 124 HA 0.06 -0.01 0.32 -0.75 4.63 4.25 1piyB1 HIS 124 HB2 0.05 -0.01 0.05 -0.04 3.26 3.31 1piyB1 HIS 124 HB3 0.07 0.20 0.14 -0.04 3.20 3.57 1piyB1 HIS 124 HD2 0.08 -0.02 -0.11 -0.04 6.97 6.87 1piyB1 HIS 124 HE1 0.03 -0.02 0.03 -0.04 7.75 7.75 1piyB1 ILE 125 H 0.14 0.50 -0.22 -0.55 8.25 8.12 1piyB1 ILE 125 HA -0.11 0.00 0.38 -0.75 4.18 3.70 1piyB1 ILE 125 HB 0.12 0.10 0.17 -0.04 1.89 2.24 1piyB1 ILE 125 HG12 0.06 -0.11 -0.08 -0.04 1.49 1.32 1piyB1 ILE 125 HG13 0.13 0.21 0.02 -0.04 1.21 1.53 1piyB1 ILE 125 HG23 0.07 -0.03 -0.17 -0.04 0.93 0.76 1piyB1 ILE 125 HD13 0.18 -0.02 -0.04 -0.04 0.88 0.95 1piyB1 ILE 126 H 0.05 0.77 0.06 -0.55 8.25 8.57 1piyB1 ILE 126 HA -0.11 -0.01 0.34 -0.75 4.18 3.65 1piyB1 ILE 126 HB -0.04 0.08 0.14 -0.04 1.89 2.03 1piyB1 ILE 126 HG12 -0.20 -0.06 -0.00 -0.04 1.49 1.19 1piyB1 ILE 126 HG13 -0.04 0.14 0.11 -0.04 1.21 1.38 1piyB1 ILE 126 HG23 -0.35 -0.03 -0.11 -0.04 0.93 0.40 1piyB1 ILE 126 HD13 -0.38 -0.02 -0.12 -0.04 0.88 0.32 1piyB1 ARG 127 H 0.05 0.74 -0.15 -0.55 8.46 8.55 1piyB1 ARG 127 HA 0.02 -0.07 0.39 -0.75 4.34 3.92 1piyB1 ARG 127 HB2 0.06 -0.07 0.11 -0.04 1.90 1.96 1piyB1 ARG 127 HB3 0.11 -0.00 0.11 -0.04 1.80 1.97 1piyB1 ARG 127 HG2 0.05 0.25 0.05 -0.04 1.67 1.99 1piyB1 ARG 127 HG3 0.04 -0.04 -0.22 -0.04 1.67 1.40 1piyB1 ARG 127 HD2 0.13 -0.01 -0.20 -0.04 3.22 3.11 1piyB1 ARG 127 HD3 0.14 -0.03 -0.05 -0.04 3.22 3.23 1piyB1 ASN 128 H -0.06 0.45 -0.62 -0.55 8.53 7.76 1piyB1 ASN 128 HA -0.04 0.15 0.90 -0.75 4.76 5.02 1piyB1 ASN 128 HB2 -0.17 0.19 0.15 -0.04 2.88 3.02 1piyB1 ASN 128 HB3 -0.10 -0.10 0.13 -0.04 2.79 2.68 1piyB1 ASN 128 HD21 -0.06 -0.09 -0.01 -0.04 7.03 6.82 1piyB1 ASN 128 HD22 -0.34 0.70 0.12 -0.04 7.74 8.19 1piyB1 ILE 129 H -0.08 0.36 -0.13 -0.55 8.25 7.85 1piyB1 ILE 129 HA -0.06 0.17 1.03 -0.75 4.18 4.56 1piyB1 ILE 129 HB -0.31 -0.01 0.07 -0.04 1.89 1.60 1piyB1 ILE 129 HG12 -0.15 0.16 0.01 -0.04 1.49 1.46 1piyB1 ILE 129 HG13 -0.28 0.02 -0.21 -0.04 1.21 0.70 1piyB1 ILE 129 HG23 -0.14 -0.00 -0.33 -0.04 0.93 0.42 1piyB1 ILE 129 HD13 -0.29 -0.03 -0.13 -0.04 0.88 0.40 1piyB1 VAL 130 H -0.06 0.17 0.08 -0.55 8.24 7.88 1piyB1 VAL 130 HA 0.02 0.35 1.11 -0.75 4.13 4.85 1piyB1 VAL 130 HB -0.01 -0.03 0.07 -0.04 2.12 2.11 1piyB1 VAL 130 HG13 -0.13 0.01 -0.22 -0.04 0.97 0.59 1piyB1 VAL 130 HG23 -0.08 0.04 -0.22 -0.04 0.95 0.66 1piyB1 ASN 131 H -0.01 0.16 -0.01 -0.55 8.53 8.12 1piyB1 ASN 131 HA 0.01 0.06 0.39 -0.75 4.76 4.47 1piyB1 ASN 131 HB2 0.02 0.38 0.16 -0.04 2.88 3.40 1piyB1 ASN 131 HB3 0.02 -0.03 0.03 -0.04 2.79 2.76 1piyB1 ASN 131 HD21 0.01 -0.01 -0.09 -0.04 7.03 6.91 1piyB1 ASN 131 HD22 0.02 0.04 -0.09 -0.04 7.74 7.66 1piyB1 ASP 132 H 0.01 0.51 -0.55 -0.55 8.40 7.81 1piyB1 ASP 132 HA 0.03 0.25 0.94 -0.75 4.63 5.09 1piyB1 ASP 132 HB2 0.02 0.08 -0.03 -0.04 2.71 2.74 1piyB1 ASP 132 HB3 0.02 0.02 0.19 -0.04 2.70 2.89 1piyB1 PRO 133 HA -0.11 0.06 0.31 -0.51 4.44 4.20 1piyB1 PRO 133 HB2 0.22 0.04 -0.01 -0.04 2.28 2.49 1piyB1 PRO 133 HB3 0.13 0.04 -0.02 -0.04 2.02 2.13 1piyB1 PRO 133 HG2 0.09 0.11 0.00 -0.04 2.03 2.19 1piyB1 PRO 133 HG3 0.02 0.06 -0.16 -0.04 2.03 1.90 1piyB1 PRO 133 HD2 0.06 0.15 0.08 -0.04 3.68 3.92 1piyB1 PRO 133 HD3 0.03 0.18 -0.54 -0.04 3.65 3.27 1piyB1 SER 134 H 0.09 0.16 -0.34 -0.55 8.46 7.83 1piyB1 SER 134 HA 0.23 0.03 0.32 -0.75 4.49 4.32 1piyB1 SER 134 HB2 0.06 0.02 0.01 -0.04 3.95 4.00 1piyB1 SER 134 HB3 0.07 0.03 -0.03 -0.04 3.93 3.97 1piyB1 VAL 135 H 0.03 0.39 -0.21 -0.55 8.24 7.90 1piyB1 VAL 135 HA 0.03 0.04 0.37 -0.75 4.13 3.82 1piyB1 VAL 135 HB 0.00 0.06 0.06 -0.04 2.12 2.20 1piyB1 VAL 135 HG13 0.03 -0.00 -0.02 -0.04 0.97 0.93 1piyB1 VAL 135 HG23 0.02 0.01 0.07 -0.04 0.95 1.01 1piyB1 VAL 136 H -0.08 0.24 -0.24 -0.55 8.24 7.61 1piyB1 VAL 136 HA -0.07 0.06 0.42 -0.75 4.13 3.79 1piyB1 VAL 136 HB -0.46 0.11 0.15 -0.04 2.12 1.87 1piyB1 VAL 136 HG13 -0.28 -0.00 -0.13 -0.04 0.97 0.52 1piyB1 VAL 136 HG23 -0.13 -0.00 -0.01 -0.04 0.95 0.76 1piyB1 PHE 137 H -0.13 0.48 0.01 -0.55 8.34 8.15 1piyB1 PHE 137 HA 0.00 0.06 0.40 -0.75 4.62 4.32 1piyB1 PHE 137 HB2 0.01 0.00 0.07 -0.04 3.15 3.19 1piyB1 PHE 137 HB3 0.01 0.00 -0.03 -0.04 3.06 3.00 1piyB1 PHE 137 HD2 0.01 -0.03 -0.14 -0.04 7.28 7.08 1piyB1 PHE 137 HE2 0.04 -0.00 -0.07 -0.04 7.38 7.30 1piyB1 PHE 137 HZ 0.05 -0.02 -0.05 -0.04 7.32 7.26 1piyB1 ASP 138 H 0.12 0.64 -0.11 -0.55 8.40 8.51 1piyB1 ASP 138 HA 0.08 0.03 0.44 -0.75 4.63 4.43 1piyB1 ASP 138 HB2 0.06 0.11 0.10 -0.04 2.71 2.93 1piyB1 ASP 138 HB3 0.05 -0.05 0.00 -0.04 2.70 2.66 1piyB1 ASP 139 H 0.05 0.43 -0.28 -0.55 8.40 8.05 1piyB1 ASP 139 HA 0.04 -0.03 0.38 -0.75 4.63 4.27 1piyB1 ASP 139 HB2 0.04 0.14 0.16 -0.04 2.71 3.01 1piyB1 ASP 139 HB3 0.03 0.15 0.08 -0.04 2.70 2.92 1piyB1 ILE 140 H 0.06 0.36 -0.54 -0.55 8.25 7.58 1piyB1 ILE 140 HA 0.04 0.00 0.38 -0.75 4.18 3.85 1piyB1 ILE 140 HB 0.08 0.18 0.13 -0.04 1.89 2.24 1piyB1 ILE 140 HG12 0.01 -0.07 0.04 -0.04 1.49 1.43 1piyB1 ILE 140 HG13 0.04 0.25 0.13 -0.04 1.21 1.58 1piyB1 ILE 140 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.79 1piyB1 ILE 140 HD13 0.11 -0.03 -0.01 -0.04 0.88 0.91 1piyB1 VAL 141 H 0.04 0.30 -0.13 -0.55 8.24 7.90 1piyB1 VAL 141 HA 0.01 0.08 0.49 -0.75 4.13 3.96 1piyB1 VAL 141 HB 0.02 -0.02 0.08 -0.04 2.12 2.16 1piyB1 VAL 141 HG13 0.03 0.04 0.10 -0.04 0.97 1.09 1piyB1 VAL 141 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.82 1piyB1 THR 142 H 0.03 0.27 -0.14 -0.55 8.28 7.89 1piyB1 THR 142 HA 0.01 0.19 0.71 -0.75 4.39 4.54 1piyB1 THR 142 HB 0.02 -0.05 0.05 -0.04 4.32 4.30 1piyB1 THR 142 HG23 0.02 0.01 -0.04 -0.04 1.22 1.17 1piyB1 ASN 143 H 0.03 0.63 -0.09 -0.55 8.53 8.56 1piyB1 ASN 143 HA 0.03 -0.04 0.46 -0.75 4.76 4.46 1piyB1 ASN 143 HB2 0.07 0.34 0.19 -0.04 2.88 3.44 1piyB1 ASN 143 HB3 0.06 -0.06 0.18 -0.04 2.79 2.92 1piyB1 ASN 143 HD21 0.23 0.00 -0.00 -0.04 7.03 7.21 1piyB1 ASN 143 HD22 0.13 0.07 0.02 -0.04 7.74 7.91 1piyB1 GLU 144 H -0.01 0.17 0.28 -0.55 8.60 8.49 1piyB1 GLU 144 HA -0.01 0.12 0.34 -0.75 4.29 3.99 1piyB1 GLU 144 HB2 -0.05 -0.06 0.17 -0.04 2.09 2.11 1piyB1 GLU 144 HB3 -0.04 0.02 -0.01 -0.04 1.99 1.91 1piyB1 GLU 144 HG2 -0.01 0.02 0.07 -0.04 2.34 2.39 1piyB1 GLU 144 HG3 -0.01 0.09 0.15 -0.04 2.34 2.53 1piyB1 GLN 145 H -0.15 0.09 -0.11 -0.55 8.47 7.76 1piyB1 GLN 145 HA -0.07 0.11 0.42 -0.75 4.36 4.06 1piyB1 GLN 145 HB2 -0.64 -0.00 0.09 -0.04 2.15 1.55 1piyB1 GLN 145 HB3 -0.48 0.01 0.00 -0.04 2.02 1.51 1piyB1 GLN 145 HG2 -0.65 0.01 0.03 -0.04 2.40 1.75 1piyB1 GLN 145 HG3 0.49 0.02 -0.09 -0.04 2.39 2.77 1piyB1 GLN 145 HE21 0.12 0.00 -0.01 -0.04 6.97 7.04 1piyB1 GLN 145 HE22 0.45 -0.01 0.05 -0.04 7.69 8.14 1piyB1 ILE 146 H 0.02 0.19 -0.43 -0.55 8.25 7.49 1piyB1 ILE 146 HA -0.14 0.12 0.70 -0.75 4.18 4.10 1piyB1 ILE 146 HB 0.04 0.16 0.13 -0.04 1.89 2.18 1piyB1 ILE 146 HG12 -0.14 0.01 -0.04 -0.04 1.49 1.27 1piyB1 ILE 146 HG13 0.25 -0.12 -0.08 -0.04 1.21 1.23 1piyB1 ILE 146 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.78 1piyB1 ILE 146 HD13 0.12 0.03 -0.07 -0.04 0.88 0.92 1piyB1 GLN 147 H 0.00 0.73 0.05 -0.55 8.47 8.71 1piyB1 GLN 147 HA -0.00 -0.04 0.31 -0.75 4.36 3.88 1piyB1 GLN 147 HB2 -0.00 0.07 -0.03 -0.04 2.15 2.14 1piyB1 GLN 147 HB3 -0.00 -0.08 0.03 -0.04 2.02 1.92 1piyB1 GLN 147 HG2 0.01 0.04 -0.20 -0.04 2.40 2.21 1piyB1 GLN 147 HG3 0.00 0.16 0.02 -0.04 2.39 2.54 1piyB1 GLN 147 HE21 -0.00 -0.15 -0.01 -0.04 6.97 6.77 1piyB1 GLN 147 HE22 0.01 0.42 0.13 -0.04 7.69 8.22 1piyB1 LYS 148 H -0.01 0.23 -0.78 -0.55 8.42 7.30 1piyB1 LYS 148 HA -0.01 0.04 0.38 -0.75 4.32 3.98 1piyB1 LYS 148 HB2 -0.01 0.01 0.08 -0.04 1.87 1.91 1piyB1 LYS 148 HB3 -0.00 -0.03 -0.00 -0.04 1.79 1.71 1piyB1 LYS 148 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.37 1piyB1 LYS 148 HG3 -0.01 0.39 0.11 -0.04 1.46 1.90 1piyB1 LYS 148 HD2 0.01 0.08 0.06 -0.04 1.69 1.80 1piyB1 LYS 148 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 1piyB1 LYS 148 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1piyB1 LYS 148 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.88 1piyB1 ARG 149 H -0.03 0.29 -0.02 -0.55 8.46 8.15 1piyB1 ARG 149 HA 0.00 0.02 0.37 -0.75 4.34 3.98 1piyB1 ARG 149 HB2 -0.01 0.15 0.14 -0.04 1.90 2.15 1piyB1 ARG 149 HB3 0.06 -0.03 -0.02 -0.04 1.80 1.76 1piyB1 ARG 149 HG2 -0.07 0.01 -0.01 -0.04 1.67 1.56 1piyB1 ARG 149 HG3 -0.01 -0.03 0.03 -0.04 1.67 1.62 1piyB1 ARG 149 HD2 -0.04 0.01 -0.01 -0.04 3.22 3.14 1piyB1 ARG 149 HD3 -0.03 -0.12 0.02 -0.04 3.22 3.05 1piyB1 ALA 150 H 0.01 0.39 -0.27 -0.55 8.40 7.97 1piyB1 ALA 150 HA -0.01 -0.00 0.34 -0.75 4.34 3.92 1piyB1 ALA 150 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 1piyB1 GLU 151 H -0.00 0.70 -0.08 -0.55 8.60 8.67 1piyB1 GLU 151 HA -0.00 -0.03 0.39 -0.75 4.29 3.89 1piyB1 GLU 151 HB2 -0.01 0.28 0.21 -0.04 2.09 2.53 1piyB1 GLU 151 HB3 -0.02 -0.04 -0.03 -0.04 1.99 1.86 1piyB1 GLU 151 HG2 -0.01 0.03 0.05 -0.04 2.34 2.37 1piyB1 GLU 151 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 1piyB1 GLY 152 H 0.00 0.39 -0.26 -0.55 8.43 8.02 1piyB1 GLY 152 HA2 -0.04 0.00 0.41 -0.51 4.01 3.87 1piyB1 GLY 152 HA3 0.02 0.05 0.30 -0.51 4.01 3.86 1piyB1 ILE 153 H 0.03 0.60 -0.10 -0.55 8.25 8.24 1piyB1 ILE 153 HA 0.10 0.02 0.51 -0.75 4.18 4.06 1piyB1 ILE 153 HB 0.03 0.13 0.18 -0.04 1.89 2.19 1piyB1 ILE 153 HG12 -0.01 -0.04 0.00 -0.04 1.49 1.40 1piyB1 ILE 153 HG13 0.01 0.08 0.04 -0.04 1.21 1.30 1piyB1 ILE 153 HG23 0.10 -0.02 -0.15 -0.04 0.93 0.82 1piyB1 ILE 153 HD13 -0.06 -0.02 -0.07 -0.04 0.88 0.69 1piyB1 SER 154 H 0.05 0.73 0.06 -0.55 8.46 8.76 1piyB1 SER 154 HA 0.17 -0.01 0.42 -0.75 4.49 4.32 1piyB1 SER 154 HB2 0.02 0.10 0.11 -0.04 3.95 4.14 1piyB1 SER 154 HB3 0.03 -0.06 0.00 -0.04 3.93 3.86 1piyB1 SER 155 H -0.01 0.55 -0.34 -0.55 8.46 8.11 1piyB1 SER 155 HA -0.04 -0.02 0.38 -0.75 4.49 4.06 1piyB1 SER 155 HB2 -0.23 0.15 0.14 -0.04 3.95 3.97 1piyB1 SER 155 HB3 -0.21 -0.08 -0.01 -0.04 3.93 3.59 1piyB1 TYR 156 H -0.03 0.40 -0.15 -0.55 8.29 7.96 1piyB1 TYR 156 HA -0.05 0.00 0.40 -0.75 4.56 4.16 1piyB1 TYR 156 HB2 -0.19 0.17 0.18 -0.04 3.06 3.18 1piyB1 TYR 156 HB3 -0.21 -0.05 0.02 -0.04 2.98 2.70 1piyB1 TYR 156 HD2 -0.09 0.07 0.05 -0.04 7.15 7.14 1piyB1 TYR 156 HE2 -0.05 -0.03 -0.02 -0.04 6.85 6.71 1piyB1 TYR 157 H 0.13 0.37 -0.20 -0.55 8.29 8.04 1piyB1 TYR 157 HA 0.02 0.03 0.42 -0.75 4.56 4.28 1piyB1 TYR 157 HB2 -0.00 0.10 0.17 -0.04 3.06 3.28 1piyB1 TYR 157 HB3 -0.02 -0.02 -0.05 -0.04 2.98 2.85 1piyB1 TYR 157 HD2 -0.03 0.03 -0.06 -0.04 7.15 7.05 1piyB1 TYR 157 HE2 -0.07 -0.01 -0.15 -0.04 6.85 6.58 1piyB1 ASP 158 H 0.12 0.87 0.05 -0.55 8.40 8.89 1piyB1 ASP 158 HA 0.05 -0.01 0.39 -0.75 4.63 4.31 1piyB1 ASP 158 HB2 0.02 0.08 0.13 -0.04 2.71 2.89 1piyB1 ASP 158 HB3 0.02 -0.06 -0.00 -0.04 2.70 2.61 1piyB1 GLU 159 H 0.03 0.68 -0.16 -0.55 8.60 8.60 1piyB1 GLU 159 HA 0.04 0.01 0.51 -0.75 4.29 4.09 1piyB1 GLU 159 HB2 0.00 0.09 0.11 -0.04 2.09 2.26 1piyB1 GLU 159 HB3 0.01 -0.07 0.04 -0.04 1.99 1.92 1piyB1 GLU 159 HG2 -0.02 -0.07 0.02 -0.04 2.34 2.23 1piyB1 GLU 159 HG3 -0.04 0.20 0.11 -0.04 2.34 2.58 1piyB1 LEU 160 H 0.06 0.49 -0.14 -0.55 8.37 8.24 1piyB1 LEU 160 HA 0.05 -0.04 0.40 -0.75 4.35 4.01 1piyB1 LEU 160 HB2 0.04 0.03 0.08 -0.04 1.64 1.75 1piyB1 LEU 160 HB3 0.08 0.15 0.22 -0.04 1.64 2.05 1piyB1 LEU 160 HG 0.05 0.07 -0.24 -0.04 1.64 1.48 1piyB1 LEU 160 HD13 0.03 -0.04 -0.06 -0.04 0.93 0.81 1piyB1 LEU 160 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 1piyB1 ILE 161 H 0.07 0.65 -0.11 -0.55 8.25 8.30 1piyB1 ILE 161 HA 0.05 0.08 0.40 -0.75 4.18 3.96 1piyB1 ILE 161 HB 0.03 0.06 0.13 -0.04 1.89 2.08 1piyB1 ILE 161 HG12 0.01 0.10 -0.10 -0.04 1.49 1.46 1piyB1 ILE 161 HG13 0.07 0.10 0.04 -0.04 1.21 1.37 1piyB1 ILE 161 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.73 1piyB1 ILE 161 HD13 -0.03 -0.05 -0.18 -0.04 0.88 0.59 1piyB1 GLU 162 H 0.05 0.56 -0.14 -0.55 8.60 8.53 1piyB1 GLU 162 HA 0.02 0.01 0.43 -0.75 4.29 3.99 1piyB1 GLU 162 HB2 0.05 0.04 0.15 -0.04 2.09 2.29 1piyB1 GLU 162 HB3 0.09 0.07 0.20 -0.04 1.99 2.31 1piyB1 GLU 162 HG2 0.29 -0.02 -0.21 -0.04 2.34 2.35 1piyB1 GLU 162 HG3 0.06 -0.03 0.03 -0.04 2.34 2.35 1piyB1 MET 163 H 0.11 0.70 -0.09 -0.55 8.47 8.63 1piyB1 MET 163 HA 0.27 -0.01 0.43 -0.75 4.52 4.46 1piyB1 MET 163 HB2 0.08 0.06 0.12 -0.04 2.15 2.38 1piyB1 MET 163 HB3 0.07 0.09 0.09 -0.04 2.03 2.24 1piyB1 MET 163 HG2 0.07 -0.05 -0.03 -0.04 2.63 2.59 1piyB1 MET 163 HG3 0.08 -0.01 0.07 -0.04 2.56 2.66 1piyB1 MET 163 HE3 0.00 0.00 -0.02 -0.04 2.10 2.04 1piyB1 THR 164 H 0.11 0.57 -0.27 -0.55 8.28 8.15 1piyB1 THR 164 HA 0.21 -0.04 0.44 -0.75 4.39 4.25 1piyB1 THR 164 HB 0.11 0.15 0.17 -0.04 4.32 4.71 1piyB1 THR 164 HG23 0.20 -0.02 -0.11 -0.04 1.22 1.25 1piyB1 SER 165 H 0.09 0.52 -0.13 -0.55 8.46 8.39 1piyB1 SER 165 HA 0.13 0.04 0.45 -0.75 4.49 4.35 1piyB1 SER 165 HB2 -0.10 0.13 0.19 -0.04 3.95 4.13 1piyB1 SER 165 HB3 -0.10 -0.06 0.01 -0.04 3.93 3.73 1piyB1 TYR 166 H 0.14 0.47 -0.13 -0.55 8.29 8.22 1piyB1 TYR 166 HA 0.06 0.00 0.38 -0.75 4.56 4.25 1piyB1 TYR 166 HB2 0.10 0.11 0.15 -0.04 3.06 3.38 1piyB1 TYR 166 HB3 0.11 -0.03 -0.08 -0.04 2.98 2.94 1piyB1 TYR 166 HD2 0.04 0.03 -0.06 -0.04 7.15 7.12 1piyB1 TYR 166 HE2 0.03 -0.03 -0.06 -0.04 6.85 6.75 1piyB1 TRP 167 H 0.38 0.50 -0.27 -0.55 7.97 8.04 1piyB1 TRP 167 HA 0.08 -0.02 0.31 -0.75 4.62 4.23 1piyB1 TRP 167 HB2 0.03 -0.04 0.05 -0.04 3.23 3.24 1piyB1 TRP 167 HB3 -0.07 0.18 0.17 -0.04 3.23 3.47 1piyB1 TRP 167 HD1 0.03 -0.07 -0.19 -0.04 7.22 6.95 1piyB1 TRP 167 HE1 0.02 -0.09 -0.01 -0.04 10.20 10.07 1piyB1 TRP 167 HE3 -0.43 0.09 -0.00 -0.04 7.59 7.21 1piyB1 TRP 167 HZ2 0.12 -0.02 0.02 -0.04 7.44 7.52 1piyB1 TRP 167 HZ3 0.08 0.10 0.02 -0.04 7.13 7.29 1piyB1 TRP 167 HH2 0.31 0.10 0.01 -0.04 7.19 7.57 1piyB1 HIS 168 H 0.15 0.64 -0.04 -0.55 8.41 8.62 1piyB1 HIS 168 HA -0.39 -0.00 0.37 -0.75 4.63 3.86 1piyB1 HIS 168 HB2 0.05 0.03 0.18 -0.04 3.26 3.47 1piyB1 HIS 168 HB3 -0.01 0.05 0.02 -0.04 3.20 3.22 1piyB1 HIS 168 HD2 0.11 -0.06 -0.06 -0.04 6.97 6.93 1piyB1 HIS 168 HE1 0.24 0.01 0.01 -0.04 7.75 7.96 1piyB1 LEU 169 H 0.08 0.50 -0.21 -0.55 8.37 8.19 1piyB1 LEU 169 HA -0.01 0.12 0.61 -0.75 4.35 4.32 1piyB1 LEU 169 HB2 0.01 0.03 0.15 -0.04 1.64 1.78 1piyB1 LEU 169 HB3 -0.02 -0.10 0.00 -0.04 1.64 1.48 1piyB1 LEU 169 HG 0.01 0.12 0.06 -0.04 1.64 1.79 1piyB1 LEU 169 HD13 -0.07 -0.05 -0.05 -0.04 0.93 0.72 1piyB1 LEU 169 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 1piyB1 LEU 170 H 0.01 0.70 0.09 -0.55 8.37 8.62 1piyB1 LEU 170 HA -0.13 0.17 1.00 -0.75 4.35 4.62 1piyB1 LEU 170 HB2 -0.25 0.10 0.01 -0.04 1.64 1.47 1piyB1 LEU 170 HB3 -0.99 -0.09 0.04 -0.04 1.64 0.56 1piyB1 LEU 170 HG 0.01 -0.02 -0.07 -0.04 1.64 1.51 1piyB1 LEU 170 HD13 -0.03 -0.04 -0.07 -0.04 0.93 0.75 1piyB1 LEU 170 HD23 -0.11 0.02 -0.12 -0.04 0.89 0.64 1piyB1 GLY 171 H -0.05 0.43 0.06 -0.55 8.43 8.33 1piyB1 GLY 171 HA2 -0.14 0.05 0.38 -0.51 4.01 3.79 1piyB1 GLY 171 HA3 0.01 0.06 0.51 -0.51 4.01 4.09 1piyB1 GLU 172 H 0.18 0.05 0.16 -0.55 8.60 8.45 1piyB1 GLU 172 HA 0.24 0.09 0.48 -0.75 4.29 4.35 1piyB1 GLU 172 HB2 0.13 0.01 0.15 -0.04 2.09 2.34 1piyB1 GLU 172 HB3 0.09 -0.02 0.11 -0.04 1.99 2.14 1piyB1 GLU 172 HG2 0.24 -0.08 -0.01 -0.04 2.34 2.45 1piyB1 GLU 172 HG3 0.35 0.08 0.09 -0.04 2.34 2.82 1piyB1 GLY 173 H 0.03 0.55 0.43 -0.55 8.43 8.89 1piyB1 GLY 173 HA2 -0.09 -0.06 0.35 -0.51 4.01 3.70 1piyB1 GLY 173 HA3 -0.20 0.26 0.79 -0.51 4.01 4.34 1piyB1 THR 174 H -0.25 0.21 0.15 -0.55 8.28 7.85 1piyB1 THR 174 HA -0.20 0.10 0.86 -0.75 4.39 4.39 1piyB1 THR 174 HB -0.10 0.01 0.19 -0.04 4.32 4.38 1piyB1 THR 174 HG23 -0.06 0.01 -0.09 -0.04 1.22 1.04 1piyB1 HIS 175 H -0.14 0.70 0.23 -0.55 8.41 8.66 1piyB1 HIS 175 HA 0.01 0.17 0.86 -0.75 4.63 4.92 1piyB1 HIS 175 HB2 0.01 0.01 -0.01 -0.04 3.26 3.23 1piyB1 HIS 175 HB3 0.03 -0.02 0.10 -0.04 3.20 3.27 1piyB1 HIS 175 HD2 0.02 -0.02 -0.13 -0.04 6.97 6.80 1piyB1 HIS 175 HE1 0.03 0.12 -0.24 -0.04 7.75 7.63 1piyB1 THR 176 H 0.12 0.27 0.19 -0.55 8.28 8.31 1piyB1 THR 176 HA 0.04 0.35 1.00 -0.75 4.39 5.02 1piyB1 THR 176 HB 0.03 -0.08 -0.12 -0.04 4.32 4.10 1piyB1 THR 176 HG23 0.02 0.00 -0.25 -0.04 1.22 0.95 1piyB1 VAL 177 H 0.04 0.79 0.16 -0.55 8.24 8.68 1piyB1 VAL 177 HA 0.05 0.13 0.84 -0.75 4.13 4.40 1piyB1 VAL 177 HB 0.07 0.02 0.04 -0.04 2.12 2.21 1piyB1 VAL 177 HG13 0.09 0.00 -0.10 -0.04 0.97 0.92 1piyB1 VAL 177 HG23 0.12 0.01 -0.25 -0.04 0.95 0.79 1piyB1 ASN 178 H 0.03 0.19 0.07 -0.55 8.53 8.27 1piyB1 ASN 178 HA 0.02 0.03 0.34 -0.75 4.76 4.40 1piyB1 ASN 178 HB2 0.03 0.13 -0.10 -0.04 2.88 2.90 1piyB1 ASN 178 HB3 0.02 0.02 0.18 -0.04 2.79 2.97 1piyB1 ASN 178 HD21 0.03 0.02 -0.03 -0.04 7.03 7.01 1piyB1 ASN 178 HD22 0.03 0.04 -0.08 -0.04 7.74 7.68 1piyB1 GLY 179 H 0.02 0.06 -0.21 -0.55 8.43 7.75 1piyB1 GLY 179 HA2 0.01 -0.02 0.26 -0.51 4.01 3.75 1piyB1 GLY 179 HA3 0.01 0.13 0.45 -0.51 4.01 4.09 1piyB1 LYS 180 H 0.02 0.43 -0.50 -0.55 8.42 7.81 1piyB1 LYS 180 HA 0.01 0.17 1.00 -0.75 4.32 4.75 1piyB1 LYS 180 HB2 0.02 0.11 0.04 -0.04 1.87 1.99 1piyB1 LYS 180 HB3 0.00 0.05 -0.01 -0.04 1.79 1.78 1piyB1 LYS 180 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.37 1piyB1 LYS 180 HG3 0.01 0.07 -0.19 -0.04 1.46 1.31 1piyB1 LYS 180 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 1piyB1 LYS 180 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1piyB1 LYS 180 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1piyB1 LYS 180 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1piyB1 THR 181 H -0.00 0.13 0.16 -0.55 8.28 8.01 1piyB1 THR 181 HA 0.00 0.24 0.72 -0.75 4.39 4.61 1piyB1 THR 181 HB -0.02 -0.04 0.11 -0.04 4.32 4.33 1piyB1 THR 181 HG23 -0.03 0.00 -0.12 -0.04 1.22 1.04 1piyB1 VAL 182 H 0.01 0.85 0.20 -0.55 8.24 8.75 1piyB1 VAL 182 HA -0.09 0.14 0.87 -0.75 4.13 4.30 1piyB1 VAL 182 HB 0.01 -0.05 -0.06 -0.04 2.12 1.97 1piyB1 VAL 182 HG13 -0.44 0.00 -0.21 -0.04 0.97 0.28 1piyB1 VAL 182 HG23 -0.06 0.02 -0.27 -0.04 0.95 0.59 1piyB1 THR 183 H -0.07 0.17 0.08 -0.55 8.28 7.91 1piyB1 THR 183 HA -0.07 0.26 1.01 -0.75 4.39 4.83 1piyB1 THR 183 HB -0.04 -0.02 0.11 -0.04 4.32 4.32 1piyB1 THR 183 HG23 -0.04 -0.02 -0.18 -0.04 1.22 0.94 1piyB1 VAL 184 H -0.01 0.84 0.38 -0.55 8.24 8.90 1piyB1 VAL 184 HA 0.05 0.12 0.90 -0.75 4.13 4.46 1piyB1 VAL 184 HB 0.29 0.13 0.19 -0.04 2.12 2.69 1piyB1 VAL 184 HG13 0.31 -0.03 -0.32 -0.04 0.97 0.89 1piyB1 VAL 184 HG23 0.20 0.03 -0.27 -0.04 0.95 0.87 1piyB1 SER 185 H -0.00 0.27 0.09 -0.55 8.46 8.28 1piyB1 SER 185 HA 0.00 0.19 1.00 -0.75 4.49 4.93 1piyB1 SER 185 HB2 -0.03 0.14 -0.04 -0.04 3.95 3.99 1piyB1 SER 185 HB3 -0.04 0.06 0.11 -0.04 3.93 4.01 1piyB1 LEU 186 H -0.04 0.26 0.16 -0.55 8.37 8.19 1piyB1 LEU 186 HA -0.51 0.16 0.42 -0.75 4.35 3.67 1piyB1 LEU 186 HB2 -0.06 0.10 0.13 -0.04 1.64 1.76 1piyB1 LEU 186 HB3 -0.11 -0.03 0.13 -0.04 1.64 1.58 1piyB1 LEU 186 HG -0.44 -0.07 -0.17 -0.04 1.64 0.92 1piyB1 LEU 186 HD13 -1.12 0.02 0.06 -0.04 0.93 -0.16 1piyB1 LEU 186 HD23 -0.04 0.03 0.01 -0.04 0.89 0.85 1piyB1 ARG 187 H -0.12 0.09 -0.15 -0.55 8.46 7.73 1piyB1 ARG 187 HA -0.17 0.11 0.39 -0.75 4.34 3.92 1piyB1 ARG 187 HB2 -0.08 0.02 0.09 -0.04 1.90 1.90 1piyB1 ARG 187 HB3 -0.07 -0.01 0.03 -0.04 1.80 1.71 1piyB1 ARG 187 HG2 -0.07 0.01 -0.12 -0.04 1.67 1.45 1piyB1 ARG 187 HG3 -0.08 0.01 0.03 -0.04 1.67 1.59 1piyB1 ARG 187 HD2 -0.05 -0.00 0.00 -0.04 3.22 3.14 1piyB1 ARG 187 HD3 -0.05 0.01 -0.03 -0.04 3.22 3.12 1piyB1 GLU 188 H -0.10 0.07 -0.25 -0.55 8.60 7.76 1piyB1 GLU 188 HA -0.06 0.07 0.45 -0.75 4.29 3.99 1piyB1 GLU 188 HB2 -0.06 0.05 0.14 -0.04 2.09 2.17 1piyB1 GLU 188 HB3 -0.04 0.06 0.00 -0.04 1.99 1.97 1piyB1 GLU 188 HG2 -0.05 -0.08 0.01 -0.04 2.34 2.18 1piyB1 GLU 188 HG3 -0.03 0.06 0.01 -0.04 2.34 2.34 1piyB1 LEU 189 H -0.22 0.39 -0.25 -0.55 8.37 7.74 1piyB1 LEU 189 HA -0.09 0.06 0.45 -0.75 4.35 4.01 1piyB1 LEU 189 HB2 -0.36 0.06 0.12 -0.04 1.64 1.42 1piyB1 LEU 189 HB3 -0.65 0.07 0.03 -0.04 1.64 1.06 1piyB1 LEU 189 HG -0.09 0.02 -0.12 -0.04 1.64 1.40 1piyB1 LEU 189 HD13 -0.58 0.01 -0.05 -0.04 0.93 0.26 1piyB1 LEU 189 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.88 1piyB1 LYS 190 H -0.35 0.54 -0.13 -0.55 8.42 7.93 1piyB1 LYS 190 HA -0.06 0.04 0.43 -0.75 4.32 3.98 1piyB1 LYS 190 HB2 -0.20 0.12 0.16 -0.04 1.87 1.91 1piyB1 LYS 190 HB3 -0.09 -0.06 -0.01 -0.04 1.79 1.59 1piyB1 LYS 190 HG2 -0.69 -0.01 -0.00 -0.04 1.46 0.72 1piyB1 LYS 190 HG3 -0.76 0.24 0.06 -0.04 1.46 0.96 1piyB1 LYS 190 HD2 -0.20 -0.05 -0.09 -0.04 1.69 1.31 1piyB1 LYS 190 HD3 -0.09 -0.08 -0.07 -0.04 1.68 1.40 1piyB1 LYS 190 HE2 -0.20 0.07 -0.04 -0.04 2.99 2.77 1piyB1 LYS 190 HE3 -0.40 0.01 -0.06 -0.04 2.99 2.49 1piyB1 LYS 191 H -0.08 0.44 -0.22 -0.55 8.42 8.00 1piyB1 LYS 191 HA 0.02 0.02 0.40 -0.75 4.32 4.01 1piyB1 LYS 191 HB2 -0.04 0.01 0.10 -0.04 1.87 1.91 1piyB1 LYS 191 HB3 -0.02 0.14 0.14 -0.04 1.79 2.01 1piyB1 LYS 191 HG2 0.04 -0.02 -0.19 -0.04 1.46 1.25 1piyB1 LYS 191 HG3 0.02 -0.01 0.02 -0.04 1.46 1.44 1piyB1 LYS 191 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1piyB1 LYS 191 HD3 0.00 0.01 -0.02 -0.04 1.68 1.64 1piyB1 LYS 191 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.95 1piyB1 LYS 191 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1piyB1 LYS 192 H -0.01 0.46 -0.25 -0.55 8.42 8.06 1piyB1 LYS 192 HA 0.05 -0.01 0.38 -0.75 4.32 3.98 1piyB1 LYS 192 HB2 -0.00 0.14 0.23 -0.04 1.87 2.19 1piyB1 LYS 192 HB3 0.02 0.07 0.05 -0.04 1.79 1.89 1piyB1 LYS 192 HG2 0.03 0.02 -0.12 -0.04 1.46 1.36 1piyB1 LYS 192 HG3 0.05 -0.03 0.01 -0.04 1.46 1.45 1piyB1 LYS 192 HD2 0.04 -0.04 -0.01 -0.04 1.69 1.64 1piyB1 LYS 192 HD3 0.01 0.07 0.01 -0.04 1.68 1.73 1piyB1 LYS 192 HE2 0.02 -0.04 -0.07 -0.04 2.99 2.86 1piyB1 LYS 192 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.90 1piyB1 LEU 193 H 0.03 0.56 -0.16 -0.55 8.37 8.26 1piyB1 LEU 193 HA -0.06 0.03 0.44 -0.75 4.35 4.01 1piyB1 LEU 193 HB2 0.02 0.05 0.09 -0.04 1.64 1.76 1piyB1 LEU 193 HB3 0.06 0.10 0.16 -0.04 1.64 1.92 1piyB1 LEU 193 HG -0.31 -0.04 -0.30 -0.04 1.64 0.94 1piyB1 LEU 193 HD13 -0.37 -0.00 -0.01 -0.04 0.93 0.51 1piyB1 LEU 193 HD23 -1.00 -0.01 -0.06 -0.04 0.89 -0.22 1piyB1 TYR 194 H 0.12 0.63 -0.11 -0.55 8.29 8.38 1piyB1 TYR 194 HA -0.04 -0.02 0.37 -0.75 4.56 4.11 1piyB1 TYR 194 HB2 -0.01 0.06 0.12 -0.04 3.06 3.19 1piyB1 TYR 194 HB3 -0.02 0.07 0.11 -0.04 2.98 3.10 1piyB1 TYR 194 HD2 0.01 -0.01 -0.10 -0.04 7.15 7.00 1piyB1 TYR 194 HE2 0.03 0.03 -0.03 -0.04 6.85 6.85 1piyB1 LEU 195 H 0.08 0.72 -0.09 -0.55 8.37 8.53 1piyB1 LEU 195 HA -0.09 -0.00 0.42 -0.75 4.35 3.92 1piyB1 LEU 195 HB2 0.06 0.14 0.16 -0.04 1.64 1.96 1piyB1 LEU 195 HB3 -0.02 -0.06 -0.03 -0.04 1.64 1.49 1piyB1 LEU 195 HG 0.10 0.08 0.03 -0.04 1.64 1.80 1piyB1 LEU 195 HD13 0.14 -0.02 -0.05 -0.04 0.93 0.96 1piyB1 LEU 195 HD23 0.07 -0.02 -0.03 -0.04 0.89 0.87 1piyB1 CYS 196 H -0.08 0.63 -0.18 -0.55 8.50 8.32 1piyB1 CYS 196 HA -0.32 -0.03 0.42 -0.75 4.58 3.89 1piyB1 CYS 196 HB2 -0.05 0.13 0.10 -0.04 2.97 3.11 1piyB1 CYS 196 HB3 -0.12 0.11 0.17 -0.04 2.97 3.09 1piyB1 LEU 197 H -0.18 0.75 -0.07 -0.55 8.37 8.33 1piyB1 LEU 197 HA -0.05 -0.02 0.41 -0.75 4.35 3.94 1piyB1 LEU 197 HB2 -0.23 0.14 0.14 -0.04 1.64 1.66 1piyB1 LEU 197 HB3 -0.07 -0.06 0.00 -0.04 1.64 1.47 1piyB1 LEU 197 HG -0.14 0.15 0.03 -0.04 1.64 1.64 1piyB1 LEU 197 HD13 -0.10 -0.02 -0.10 -0.04 0.93 0.66 1piyB1 LEU 197 HD23 0.13 -0.02 -0.02 -0.04 0.89 0.94 1piyB1 MET 198 H -0.31 0.60 -0.19 -0.55 8.47 8.02 1piyB1 MET 198 HA -0.16 0.02 0.44 -0.75 4.52 4.06 1piyB1 MET 198 HB2 -0.27 0.14 0.21 -0.04 2.15 2.18 1piyB1 MET 198 HB3 -0.23 -0.05 -0.01 -0.04 2.03 1.71 1piyB1 MET 198 HG2 -0.53 0.01 0.04 -0.04 2.63 2.12 1piyB1 MET 198 HG3 -0.14 -0.02 0.00 -0.04 2.56 2.36 1piyB1 MET 198 HE3 0.09 0.02 -0.01 -0.04 2.10 2.16 1piyB1 SER 199 H -0.40 0.59 -0.17 -0.55 8.46 7.93 1piyB1 SER 199 HA -0.43 -0.01 0.41 -0.75 4.49 3.71 1piyB1 SER 199 HB2 -0.94 0.05 0.14 -0.04 3.95 3.15 1piyB1 SER 199 HB3 -0.51 0.18 0.22 -0.04 3.93 3.78 1piyB1 VAL 200 H -0.19 0.60 -0.12 -0.55 8.24 7.99 1piyB1 VAL 200 HA 0.01 -0.00 0.46 -0.75 4.13 3.84 1piyB1 VAL 200 HB 0.12 0.13 0.13 -0.04 2.12 2.45 1piyB1 VAL 200 HG13 0.50 -0.02 -0.07 -0.04 0.97 1.33 1piyB1 VAL 200 HG23 -0.08 0.07 -0.00 -0.04 0.95 0.89 1piyB1 ASN 201 H -0.05 0.57 -0.26 -0.55 8.53 8.24 1piyB1 ASN 201 HA 0.11 -0.02 0.43 -0.75 4.76 4.53 1piyB1 ASN 201 HB2 0.04 0.07 0.09 -0.04 2.88 3.03 1piyB1 ASN 201 HB3 0.03 0.18 0.15 -0.04 2.79 3.10 1piyB1 ASN 201 HD21 0.17 0.03 -0.10 -0.04 7.03 7.09 1piyB1 ASN 201 HD22 0.50 0.04 -0.21 -0.04 7.74 8.03 1piyB1 ALA 202 H -0.23 0.58 -0.16 -0.55 8.40 8.05 1piyB1 ALA 202 HA 0.07 0.03 0.43 -0.75 4.34 4.11 1piyB1 ALA 202 HB3 -0.62 0.04 0.09 -0.04 1.41 0.88 1piyB1 LEU 203 H -0.05 0.54 -0.20 -0.55 8.37 8.12 1piyB1 LEU 203 HA -0.04 -0.07 0.47 -0.75 4.35 3.95 1piyB1 LEU 203 HB2 -0.04 0.08 0.13 -0.04 1.64 1.77 1piyB1 LEU 203 HB3 0.07 0.14 0.22 -0.04 1.64 2.03 1piyB1 LEU 203 HG -0.21 -0.08 0.01 -0.04 1.64 1.33 1piyB1 LEU 203 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 1piyB1 LEU 203 HD23 0.06 -0.00 -0.32 -0.04 0.89 0.59 1piyB1 GLU 204 H 0.20 0.73 -0.07 -0.55 8.60 8.91 1piyB1 GLU 204 HA 0.64 -0.00 0.42 -0.75 4.29 4.60 1piyB1 GLU 204 HB2 0.24 0.08 0.15 -0.04 2.09 2.52 1piyB1 GLU 204 HB3 0.33 -0.04 -0.06 -0.04 1.99 2.18 1piyB1 GLU 204 HG2 0.43 0.07 0.06 -0.04 2.34 2.85 1piyB1 GLU 204 HG3 0.35 -0.02 -0.11 -0.04 2.34 2.52 1piyB1 ALA 205 H 0.19 0.69 -0.08 -0.55 8.40 8.65 1piyB1 ALA 205 HA 0.15 0.11 0.64 -0.75 4.34 4.48 1piyB1 ALA 205 HB3 0.07 0.01 0.07 -0.04 1.41 1.52 1piyB1 ILE 206 H 0.15 0.51 -0.13 -0.55 8.25 8.23 1piyB1 ILE 206 HA 0.10 0.21 1.08 -0.75 4.18 4.81 1piyB1 ILE 206 HB 0.10 0.12 0.15 -0.04 1.89 2.21 1piyB1 ILE 206 HG12 0.07 0.04 -0.24 -0.04 1.49 1.32 1piyB1 ILE 206 HG13 0.20 -0.04 -0.21 -0.04 1.21 1.12 1piyB1 ILE 206 HG23 0.08 -0.02 -0.15 -0.04 0.93 0.80 1piyB1 ILE 206 HD13 0.30 -0.00 -0.02 -0.04 0.88 1.11 1piyB1 ARG 207 H 0.06 0.47 0.23 -0.55 8.46 8.66 1piyB1 ARG 207 HA 0.05 0.01 0.40 -0.75 4.34 4.04 1piyB1 ARG 207 HB2 -0.15 0.19 0.26 -0.04 1.90 2.17 1piyB1 ARG 207 HB3 -0.10 -0.03 0.05 -0.04 1.80 1.68 1piyB1 ARG 207 HG2 0.02 -0.01 0.02 -0.04 1.67 1.67 1piyB1 ARG 207 HG3 -0.01 0.07 -0.01 -0.04 1.67 1.67 1piyB1 ARG 207 HD2 -0.10 -0.01 0.04 -0.04 3.22 3.10 1piyB1 ARG 207 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.17 1piyB1 PHE 208 H 0.11 0.54 -0.10 -0.55 8.34 8.34 1piyB1 PHE 208 HA -0.33 0.01 0.39 -0.75 4.62 3.94 1piyB1 PHE 208 HB2 0.01 0.26 0.12 -0.04 3.15 3.50 1piyB1 PHE 208 HB3 -0.63 -0.02 -0.09 -0.04 3.06 2.28 1piyB1 PHE 208 HD2 -0.06 -0.00 0.02 -0.04 7.28 7.20 1piyB1 PHE 208 HE2 0.18 -0.00 -0.05 -0.04 7.38 7.46 1piyB1 PHE 208 HZ 0.21 -0.02 -0.14 -0.04 7.32 7.33 1piyB1 TYR 209 H 0.35 0.20 -0.46 -0.55 8.29 7.83 1piyB1 TYR 209 HA -0.00 0.00 0.33 -0.75 4.56 4.14 1piyB1 TYR 209 HB2 0.11 0.17 0.00 -0.04 3.06 3.30 1piyB1 TYR 209 HB3 0.28 -0.06 -0.03 -0.04 2.98 3.13 1piyB1 TYR 209 HD2 0.28 -0.03 -0.07 -0.04 7.15 7.29 1piyB1 TYR 209 HE2 0.24 0.02 -0.04 -0.04 6.85 7.04 1piyB1 VAL 210 H 0.16 0.59 -0.25 -0.55 8.24 8.20 1piyB1 VAL 210 HA 0.40 0.00 0.43 -0.75 4.13 4.20 1piyB1 VAL 210 HB 0.13 0.14 0.12 -0.04 2.12 2.46 1piyB1 VAL 210 HG13 0.23 -0.02 -0.08 -0.04 0.97 1.06 1piyB1 VAL 210 HG23 0.15 0.06 0.00 -0.04 0.95 1.12 1piyB1 SER 211 H 0.01 0.46 -0.20 -0.55 8.46 8.18 1piyB1 SER 211 HA 0.13 -0.01 0.40 -0.75 4.49 4.25 1piyB1 SER 211 HB2 0.03 -0.06 0.06 -0.04 3.95 3.95 1piyB1 SER 211 HB3 0.01 0.07 0.13 -0.04 3.93 4.09 1piyB1 PHE 212 H -0.10 0.43 -0.27 -0.55 8.34 7.85 1piyB1 PHE 212 HA -0.24 -0.00 0.38 -0.75 4.62 4.01 1piyB1 PHE 212 HB2 0.15 0.16 0.09 -0.04 3.15 3.51 1piyB1 PHE 212 HB3 0.26 -0.03 -0.03 -0.04 3.06 3.22 1piyB1 PHE 212 HD2 -0.35 -0.05 -0.08 -0.04 7.28 6.76 1piyB1 PHE 212 HE2 -0.45 -0.01 -0.08 -0.04 7.38 6.79 1piyB1 PHE 212 HZ -0.39 -0.01 -0.16 -0.04 7.32 6.72 1piyB1 ALA 213 H 0.26 0.46 -0.26 -0.55 8.40 8.32 1piyB1 ALA 213 HA 0.17 0.00 0.38 -0.75 4.34 4.15 1piyB1 ALA 213 HB3 -0.02 0.04 0.09 -0.04 1.41 1.47 1piyB1 CYS 214 H 0.19 0.43 -0.18 -0.55 8.50 8.39 1piyB1 CYS 214 HA 0.20 -0.02 0.33 -0.75 4.58 4.33 1piyB1 CYS 214 HB2 0.16 0.18 0.17 -0.04 2.97 3.44 1piyB1 CYS 214 HB3 0.19 -0.02 0.01 -0.04 2.97 3.11 1piyB1 SER 215 H 0.05 0.52 -0.22 -0.55 8.46 8.27 1piyB1 SER 215 HA 0.24 0.03 0.38 -0.75 4.49 4.39 1piyB1 SER 215 HB2 -0.49 0.09 0.11 -0.04 3.95 3.61 1piyB1 SER 215 HB3 -0.23 -0.08 -0.06 -0.04 3.93 3.52 1piyB1 PHE 216 H -0.10 0.80 0.01 -0.55 8.34 8.50 1piyB1 PHE 216 HA -0.41 -0.01 0.56 -0.75 4.62 4.00 1piyB1 PHE 216 HB2 0.14 0.08 0.07 -0.04 3.15 3.40 1piyB1 PHE 216 HB3 -0.67 -0.05 0.07 -0.04 3.06 2.37 1piyB1 PHE 216 HD2 -0.39 -0.05 -0.08 -0.04 7.28 6.72 1piyB1 PHE 216 HE2 -0.18 0.06 -0.06 -0.04 7.38 7.16 1piyB1 PHE 216 HZ -0.23 0.05 -0.40 -0.04 7.32 6.69 1piyB1 ALA 217 H 0.17 0.44 -0.47 -0.55 8.40 7.99 1piyB1 ALA 217 HA -0.43 0.01 0.38 -0.75 4.34 3.56 1piyB1 ALA 217 HB3 -0.08 0.07 0.00 -0.04 1.41 1.36 1piyB1 PHE 218 H 0.08 0.34 -0.32 -0.55 8.34 7.89 1piyB1 PHE 218 HA -0.07 0.05 0.45 -0.75 4.62 4.31 1piyB1 PHE 218 HB2 -0.00 0.22 0.11 -0.04 3.15 3.44 1piyB1 PHE 218 HB3 -0.07 -0.05 -0.16 -0.04 3.06 2.74 1piyB1 PHE 218 HD2 0.06 0.06 0.03 -0.04 7.28 7.39 1piyB1 PHE 218 HE2 0.09 -0.02 -0.07 -0.04 7.38 7.34 1piyB1 PHE 218 HZ 0.11 0.04 0.04 -0.04 7.32 7.47 1piyB1 ALA 219 H -0.05 0.21 -0.16 -0.55 8.40 7.85 1piyB1 ALA 219 HA -0.07 0.06 0.36 -0.75 4.34 3.93 1piyB1 ALA 219 HB3 -0.78 0.03 0.09 -0.04 1.41 0.71 1piyB1 GLU 220 H -0.17 0.53 -0.33 -0.55 8.60 8.08 1piyB1 GLU 220 HA 0.15 0.01 0.37 -0.75 4.29 4.08 1piyB1 GLU 220 HB2 -0.42 0.24 0.09 -0.04 2.09 1.97 1piyB1 GLU 220 HB3 -0.31 -0.07 0.01 -0.04 1.99 1.58 1piyB1 GLU 220 HG2 -0.08 0.14 0.01 -0.04 2.34 2.37 1piyB1 GLU 220 HG3 -1.22 -0.08 -0.03 -0.04 2.34 0.97 1piyB1 ARG 221 H -0.06 0.36 -0.62 -0.55 8.46 7.58 1piyB1 ARG 221 HA -0.04 0.12 0.71 -0.75 4.34 4.37 1piyB1 ARG 221 HB2 -0.02 0.07 0.10 -0.04 1.90 2.02 1piyB1 ARG 221 HB3 -0.03 -0.07 0.16 -0.04 1.80 1.81 1piyB1 ARG 221 HG2 -0.11 -0.06 -0.02 -0.04 1.67 1.43 1piyB1 ARG 221 HG3 -0.17 0.13 -0.04 -0.04 1.67 1.55 1piyB1 ARG 221 HD2 -0.16 -0.05 0.07 -0.04 3.22 3.04 1piyB1 ARG 221 HD3 -0.16 0.03 0.03 -0.04 3.22 3.08 1piyB1 GLU 222 H 0.04 0.60 -0.39 -0.55 8.60 8.30 1piyB1 GLU 222 HA 0.06 0.03 0.30 -0.75 4.29 3.93 1piyB1 GLU 222 HB2 0.01 0.18 0.08 -0.04 2.09 2.33 1piyB1 GLU 222 HB3 0.03 -0.11 0.18 -0.04 1.99 2.05 1piyB1 GLU 222 HG2 0.06 -0.00 -0.03 -0.04 2.34 2.33 1piyB1 GLU 222 HG3 0.03 0.05 -0.37 -0.04 2.34 2.01 1piyB1 LEU 223 H 0.03 0.52 -0.18 -0.55 8.37 8.19 1piyB1 LEU 223 HA -0.02 0.12 0.86 -0.75 4.35 4.56 1piyB1 LEU 223 HB2 0.12 0.05 -0.05 -0.04 1.64 1.71 1piyB1 LEU 223 HB3 -0.02 -0.08 -0.02 -0.04 1.64 1.49 1piyB1 LEU 223 HG 0.02 0.24 -0.32 -0.04 1.64 1.55 1piyB1 LEU 223 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.91 1piyB1 LEU 223 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.84 1piyB1 MET 224 H -0.11 0.16 0.10 -0.55 8.47 8.08 1piyB1 MET 224 HA -0.17 -0.04 0.36 -0.75 4.52 3.91 1piyB1 MET 224 HB2 -0.18 0.20 0.01 -0.04 2.15 2.14 1piyB1 MET 224 HB3 -0.35 -0.07 0.17 -0.04 2.03 1.73 1piyB1 MET 224 HG2 -0.43 -0.01 -0.29 -0.04 2.63 1.86 1piyB1 MET 224 HG3 -1.27 0.06 -0.07 -0.04 2.56 1.25 1piyB1 MET 224 HE3 -0.92 0.01 0.01 -0.04 2.10 1.15 1piyB1 GLU 225 H -0.03 0.14 -0.25 -0.55 8.60 7.91 1piyB1 GLU 225 HA 0.01 0.18 0.34 -0.75 4.29 4.07 1piyB1 GLU 225 HB2 0.02 -0.03 -0.06 -0.04 2.09 1.98 1piyB1 GLU 225 HB3 0.06 0.06 0.00 -0.04 1.99 2.08 1piyB1 GLU 225 HG2 0.04 0.06 -0.32 -0.04 2.34 2.08 1piyB1 GLU 225 HG3 0.01 -0.02 -0.31 -0.04 2.34 1.97 1piyB1 GLY 226 H -0.02 -0.01 -0.17 -0.55 8.43 7.68 1piyB1 GLY 226 HA2 0.03 0.21 0.50 -0.51 4.01 4.24 1piyB1 GLY 226 HA3 0.00 0.03 0.29 -0.51 4.01 3.82 1piyB1 ASN 227 H -0.01 0.03 -0.23 -0.55 8.53 7.77 1piyB1 ASN 227 HA 0.07 0.06 0.36 -0.75 4.76 4.49 1piyB1 ASN 227 HB2 0.12 -0.04 0.07 -0.04 2.88 3.00 1piyB1 ASN 227 HB3 0.05 0.24 0.13 -0.04 2.79 3.17 1piyB1 ASN 227 HD21 0.10 -0.02 -0.10 -0.04 7.03 6.97 1piyB1 ASN 227 HD22 0.14 0.13 -0.14 -0.04 7.74 7.82 1piyB1 ALA 228 H 0.01 0.36 -0.24 -0.55 8.40 7.99 1piyB1 ALA 228 HA 0.02 0.01 0.29 -0.75 4.34 3.91 1piyB1 ALA 228 HB3 -0.05 0.07 0.07 -0.04 1.41 1.46 1piyB1 LYS 229 H 0.05 0.42 -0.26 -0.55 8.42 8.09 1piyB1 LYS 229 HA 0.06 0.06 0.40 -0.75 4.32 4.08 1piyB1 LYS 229 HB2 0.01 0.09 0.12 -0.04 1.87 2.05 1piyB1 LYS 229 HB3 -0.03 -0.02 0.03 -0.04 1.79 1.72 1piyB1 LYS 229 HG2 0.06 -0.02 0.05 -0.04 1.46 1.51 1piyB1 LYS 229 HG3 0.08 0.24 0.16 -0.04 1.46 1.89 1piyB1 LYS 229 HD2 0.03 -0.02 0.06 -0.04 1.69 1.72 1piyB1 LYS 229 HD3 0.02 -0.02 0.04 -0.04 1.68 1.68 1piyB1 LYS 229 HE2 0.05 0.01 0.00 -0.04 2.99 3.01 1piyB1 LYS 229 HE3 0.06 0.01 -0.07 -0.04 2.99 2.94 1piyB1 ILE 230 H -0.02 0.40 -0.26 -0.55 8.25 7.82 1piyB1 ILE 230 HA -0.37 0.05 0.47 -0.75 4.18 3.57 1piyB1 ILE 230 HB 0.04 0.10 0.15 -0.04 1.89 2.13 1piyB1 ILE 230 HG12 0.11 -0.04 0.02 -0.04 1.49 1.54 1piyB1 ILE 230 HG13 0.05 0.09 0.02 -0.04 1.21 1.32 1piyB1 ILE 230 HG23 0.10 -0.02 -0.16 -0.04 0.93 0.81 1piyB1 ILE 230 HD13 0.23 -0.01 -0.06 -0.04 0.88 1.00 1piyB1 ILE 231 H -0.03 0.73 0.00 -0.55 8.25 8.40 1piyB1 ILE 231 HA -0.08 -0.02 0.38 -0.75 4.18 3.71 1piyB1 ILE 231 HB -0.24 0.11 0.03 -0.04 1.89 1.75 1piyB1 ILE 231 HG12 -0.01 0.36 0.00 -0.04 1.49 1.80 1piyB1 ILE 231 HG13 -0.11 -0.05 -0.07 -0.04 1.21 0.93 1piyB1 ILE 231 HG23 -0.32 -0.02 -0.04 -0.04 0.93 0.50 1piyB1 ILE 231 HD13 0.15 -0.03 -0.07 -0.04 0.88 0.88 1piyB1 ARG 232 H 0.05 0.49 -0.38 -0.55 8.46 8.07 1piyB1 ARG 232 HA 0.09 0.09 0.49 -0.75 4.34 4.26 1piyB1 ARG 232 HB2 0.23 0.03 0.12 -0.04 1.90 2.24 1piyB1 ARG 232 HB3 -0.04 0.12 0.15 -0.04 1.80 2.00 1piyB1 ARG 232 HG2 -0.14 -0.05 -0.17 -0.04 1.67 1.27 1piyB1 ARG 232 HG3 -0.08 0.19 0.10 -0.04 1.67 1.84 1piyB1 ARG 232 HD2 0.15 -0.04 0.01 -0.04 3.22 3.30 1piyB1 ARG 232 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.09 1piyB1 LEU 233 H -0.42 0.41 -0.16 -0.55 8.37 7.66 1piyB1 LEU 233 HA -0.51 0.06 0.48 -0.75 4.35 3.63 1piyB1 LEU 233 HB2 -1.56 0.10 0.17 -0.04 1.64 0.31 1piyB1 LEU 233 HB3 -2.29 -0.02 0.01 -0.04 1.64 -0.71 1piyB1 LEU 233 HG -0.54 0.08 0.07 -0.04 1.64 1.22 1piyB1 LEU 233 HD13 -0.77 -0.03 -0.06 -0.04 0.93 0.02 1piyB1 LEU 233 HD23 -0.55 0.00 0.00 -0.04 0.89 0.30 1piyB1 ILE 234 H -0.38 0.49 -0.16 -0.55 8.25 7.66 1piyB1 ILE 234 HA -0.24 0.04 0.49 -0.75 4.18 3.71 1piyB1 ILE 234 HB -0.19 0.08 0.16 -0.04 1.89 1.90 1piyB1 ILE 234 HG12 -0.54 -0.04 0.02 -0.04 1.49 0.89 1piyB1 ILE 234 HG13 -0.10 0.20 0.02 -0.04 1.21 1.30 1piyB1 ILE 234 HG23 -0.31 -0.02 -0.12 -0.04 0.93 0.44 1piyB1 ILE 234 HD13 -0.10 -0.02 -0.07 -0.04 0.88 0.64 1piyB1 ALA 235 H -0.39 0.73 -0.10 -0.55 8.40 8.09 1piyB1 ALA 235 HA -0.39 -0.05 0.39 -0.75 4.34 3.54 1piyB1 ALA 235 HB3 -0.81 0.04 0.11 -0.04 1.41 0.71 1piyB1 ARG 236 H -0.22 0.40 -0.45 -0.55 8.46 7.64 1piyB1 ARG 236 HA -0.08 -0.03 0.47 -0.75 4.34 3.94 1piyB1 ARG 236 HB2 -0.28 0.12 0.12 -0.04 1.90 1.83 1piyB1 ARG 236 HB3 -0.28 0.17 0.12 -0.04 1.80 1.77 1piyB1 ARG 236 HG2 -0.57 -0.04 -0.09 -0.04 1.67 0.93 1piyB1 ARG 236 HG3 -0.29 -0.07 0.04 -0.04 1.67 1.31 1piyB1 ARG 236 HD2 -1.24 -0.03 -0.02 -0.04 3.22 1.88 1piyB1 ARG 236 HD3 -0.49 0.01 -0.02 -0.04 3.22 2.69 1piyB1 ASP 237 H -0.00 0.41 -0.19 -0.55 8.40 8.07 1piyB1 ASP 237 HA 0.18 0.05 0.51 -0.75 4.63 4.62 1piyB1 ASP 237 HB2 0.28 0.12 0.18 -0.04 2.71 3.26 1piyB1 ASP 237 HB3 0.11 -0.08 0.01 -0.04 2.70 2.70 1piyB1 GLU 238 H -0.07 0.64 -0.03 -0.55 8.60 8.59 1piyB1 GLU 238 HA -0.19 -0.03 0.39 -0.75 4.29 3.70 1piyB1 GLU 238 HB2 0.08 0.08 0.10 -0.04 2.09 2.32 1piyB1 GLU 238 HB3 0.14 0.02 0.04 -0.04 1.99 2.16 1piyB1 GLU 238 HG2 -0.17 0.24 -0.01 -0.04 2.34 2.36 1piyB1 GLU 238 HG3 -0.79 -0.05 -0.03 -0.04 2.34 1.44 1piyB1 ALA 239 H 0.08 0.48 -0.40 -0.55 8.40 8.01 1piyB1 ALA 239 HA 0.25 0.01 0.41 -0.75 4.34 4.25 1piyB1 ALA 239 HB3 0.15 0.05 0.10 -0.04 1.41 1.67 1piyB1 LEU 240 H 0.10 0.41 -0.26 -0.55 8.37 8.08 1piyB1 LEU 240 HA 0.08 0.01 0.46 -0.75 4.35 4.15 1piyB1 LEU 240 HB2 0.29 0.22 0.19 -0.04 1.64 2.30 1piyB1 LEU 240 HB3 0.26 -0.09 0.03 -0.04 1.64 1.80 1piyB1 LEU 240 HG 0.31 0.22 0.11 -0.04 1.64 2.24 1piyB1 LEU 240 HD13 0.28 0.01 -0.07 -0.04 0.93 1.10 1piyB1 LEU 240 HD23 0.09 -0.03 -0.01 -0.04 0.89 0.90 1piyB1 HIS 241 H 0.06 0.51 -0.08 -0.55 8.41 8.36 1piyB1 HIS 241 HA -0.10 -0.01 0.40 -0.75 4.63 4.17 1piyB1 HIS 241 HB2 0.11 0.11 0.14 -0.04 3.26 3.58 1piyB1 HIS 241 HB3 -0.29 -0.06 0.01 -0.04 3.20 2.83 1piyB1 HIS 241 HD2 0.29 -0.10 -0.07 -0.04 6.97 7.04 1piyB1 HIS 241 HE1 0.21 -0.01 -0.13 -0.04 7.75 7.77 1piyB1 LEU 242 H 0.18 0.70 -0.14 -0.55 8.37 8.56 1piyB1 LEU 242 HA 0.11 -0.01 0.46 -0.75 4.35 4.15 1piyB1 LEU 242 HB2 0.11 -0.05 0.02 -0.04 1.64 1.69 1piyB1 LEU 242 HB3 0.22 0.06 -0.05 -0.04 1.64 1.83 1piyB1 LEU 242 HG 0.14 0.28 0.14 -0.04 1.64 2.16 1piyB1 LEU 242 HD13 0.04 -0.02 -0.28 -0.04 0.93 0.62 1piyB1 LEU 242 HD23 0.16 -0.00 -0.06 -0.04 0.89 0.94 1piyB1 THR 243 H 0.09 0.45 -0.32 -0.55 8.28 7.96 1piyB1 THR 243 HA 0.08 0.02 0.45 -0.75 4.39 4.19 1piyB1 THR 243 HB -0.02 0.17 0.20 -0.04 4.32 4.63 1piyB1 THR 243 HG23 -0.03 -0.04 -0.06 -0.04 1.22 1.04 1piyB1 GLY 244 H 0.03 0.54 -0.22 -0.55 8.43 8.23 1piyB1 GLY 244 HA2 -0.04 -0.05 0.34 -0.51 4.01 3.75 1piyB1 GLY 244 HA3 0.15 0.08 0.28 -0.51 4.01 4.01 1piyB1 THR 245 H 0.02 0.51 -0.07 -0.55 8.28 8.19 1piyB1 THR 245 HA 0.16 0.01 0.51 -0.75 4.39 4.31 1piyB1 THR 245 HB 0.09 0.00 0.03 -0.04 4.32 4.41 1piyB1 THR 245 HG23 0.08 0.01 -0.04 -0.04 1.22 1.24 1piyB1 GLN 246 H 0.08 0.59 -0.22 -0.55 8.47 8.37 1piyB1 GLN 246 HA 0.03 0.03 0.41 -0.75 4.36 4.07 1piyB1 GLN 246 HB2 0.04 0.12 0.18 -0.04 2.15 2.45 1piyB1 GLN 246 HB3 -0.06 -0.01 -0.01 -0.04 2.02 1.90 1piyB1 GLN 246 HG2 0.01 -0.02 -0.02 -0.04 2.40 2.33 1piyB1 GLN 246 HG3 0.04 0.10 0.07 -0.04 2.39 2.56 1piyB1 GLN 246 HE21 -0.04 -0.03 -0.03 -0.04 6.97 6.83 1piyB1 GLN 246 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 1piyB1 HIS 247 H 0.18 0.52 -0.17 -0.55 8.41 8.39 1piyB1 HIS 247 HA -0.06 0.06 0.49 -0.75 4.63 4.36 1piyB1 HIS 247 HB2 -0.15 0.14 0.14 -0.04 3.26 3.35 1piyB1 HIS 247 HB3 -0.27 -0.11 -0.04 -0.04 3.20 2.73 1piyB1 HIS 247 HD2 -0.22 -0.07 0.01 -0.04 6.97 6.65 1piyB1 HIS 247 HE1 -0.11 0.01 -0.01 -0.04 7.75 7.60 1piyB1 MET 248 H 0.24 0.51 -0.16 -0.55 8.47 8.51 1piyB1 MET 248 HA 0.28 -0.04 0.40 -0.75 4.52 4.41 1piyB1 MET 248 HB2 0.22 0.13 0.20 -0.04 2.15 2.66 1piyB1 MET 248 HB3 0.30 -0.05 -0.02 -0.04 2.03 2.23 1piyB1 MET 248 HG2 0.30 -0.11 0.03 -0.04 2.63 2.81 1piyB1 MET 248 HG3 0.47 0.25 0.10 -0.04 2.56 3.34 1piyB1 MET 248 HE3 0.44 -0.02 -0.16 -0.04 2.10 2.32 1piyB1 LEU 249 H 0.10 0.69 -0.09 -0.55 8.37 8.51 1piyB1 LEU 249 HA 0.11 -0.02 0.41 -0.75 4.35 4.09 1piyB1 LEU 249 HB2 0.03 0.13 0.15 -0.04 1.64 1.90 1piyB1 LEU 249 HB3 0.01 0.01 0.01 -0.04 1.64 1.63 1piyB1 LEU 249 HG -0.01 0.05 0.04 -0.04 1.64 1.67 1piyB1 LEU 249 HD13 -0.03 0.01 -0.12 -0.04 0.93 0.75 1piyB1 LEU 249 HD23 -0.46 -0.04 -0.06 -0.04 0.89 0.29 1piyB1 ASN 250 H 0.02 0.59 -0.15 -0.55 8.53 8.45 1piyB1 ASN 250 HA 0.04 0.07 0.49 -0.75 4.76 4.61 1piyB1 ASN 250 HB2 -0.10 0.05 0.20 -0.04 2.88 2.99 1piyB1 ASN 250 HB3 -0.06 -0.08 0.05 -0.04 2.79 2.65 1piyB1 ASN 250 HD21 -0.09 0.30 0.13 -0.04 7.03 7.33 1piyB1 ASN 250 HD22 -0.19 -0.14 -0.02 -0.04 7.74 7.35 1piyB1 LEU 251 H 0.02 0.64 -0.16 -0.55 8.37 8.33 1piyB1 LEU 251 HA -0.01 0.00 0.49 -0.75 4.35 4.08 1piyB1 LEU 251 HB2 -0.02 0.16 0.17 -0.04 1.64 1.91 1piyB1 LEU 251 HB3 -0.13 -0.12 0.02 -0.04 1.64 1.37 1piyB1 LEU 251 HG -0.13 0.16 0.09 -0.04 1.64 1.72 1piyB1 LEU 251 HD13 -0.72 -0.04 -0.06 -0.04 0.93 0.08 1piyB1 LEU 251 HD23 -0.19 -0.02 0.00 -0.04 0.89 0.64 1piyB1 LEU 252 H 0.14 0.50 -0.23 -0.55 8.37 8.23 1piyB1 LEU 252 HA 0.15 -0.08 0.53 -0.75 4.35 4.19 1piyB1 LEU 252 HB2 0.32 0.17 0.14 -0.04 1.64 2.23 1piyB1 LEU 252 HB3 0.26 -0.06 -0.03 -0.04 1.64 1.77 1piyB1 LEU 252 HG 0.27 0.21 0.05 -0.04 1.64 2.13 1piyB1 LEU 252 HD13 0.27 -0.01 -0.08 -0.04 0.93 1.06 1piyB1 LEU 252 HD23 0.31 -0.05 -0.01 -0.04 0.89 1.10 1piyB1 ARG 253 H 0.14 0.50 -0.12 -0.55 8.46 8.43 1piyB1 ARG 253 HA -0.02 0.10 0.64 -0.75 4.34 4.31 1piyB1 ARG 253 HB2 0.03 -0.02 0.08 -0.04 1.90 1.94 1piyB1 ARG 253 HB3 0.17 0.00 0.08 -0.04 1.80 2.01 1piyB1 ARG 253 HG2 0.09 0.06 0.20 -0.04 1.67 1.98 1piyB1 ARG 253 HG3 0.04 -0.03 -0.15 -0.04 1.67 1.49 1piyB1 ARG 253 HD2 0.08 -0.02 -0.05 -0.04 3.22 3.20 1piyB1 ARG 253 HD3 0.17 -0.01 -0.07 -0.04 3.22 3.27 1piyB1 SER 254 H 0.04 0.41 -0.12 -0.55 8.46 8.25 1piyB1 SER 254 HA 0.02 0.10 0.45 -0.75 4.49 4.30 1piyB1 SER 254 HB2 0.02 -0.03 0.08 -0.04 3.95 3.97 1piyB1 SER 254 HB3 0.01 0.13 0.16 -0.04 3.93 4.19 1piyB1 GLY 255 H 0.05 0.18 -0.39 -0.55 8.43 7.72 1piyB1 GLY 255 HA2 0.04 -0.01 0.11 -0.51 4.01 3.63 1piyB1 GLY 255 HA3 0.03 0.22 0.66 -0.51 4.01 4.41 1piyB1 ALA 256 H 0.06 0.13 -0.09 -0.55 8.40 7.96 1piyB1 ALA 256 HA 0.07 0.16 0.52 -0.75 4.34 4.34 1piyB1 ALA 256 HB3 0.09 0.01 0.05 -0.04 1.41 1.52 1piyB1 ASP 257 H 0.11 0.06 -0.10 -0.55 8.40 7.92 1piyB1 ASP 257 HA 0.20 0.28 0.93 -0.75 4.63 5.28 1piyB1 ASP 257 HB2 0.20 0.01 -0.03 -0.04 2.71 2.85 1piyB1 ASP 257 HB3 0.17 0.01 -0.00 -0.04 2.70 2.84 1piyB1 ASP 258 H 0.10 0.07 -0.10 -0.55 8.40 7.93 1piyB1 ASP 258 HA 0.08 0.24 0.57 -0.75 4.63 4.77 1piyB1 ASP 258 HB2 0.14 0.20 -0.02 -0.04 2.71 3.00 1piyB1 ASP 258 HB3 0.14 -0.05 0.08 -0.04 2.70 2.83 1piyB1 PRO 259 HA 0.02 0.12 0.49 -0.51 4.44 4.56 1piyB1 PRO 259 HB2 0.02 -0.03 0.09 -0.04 2.28 2.32 1piyB1 PRO 259 HB3 0.01 0.07 0.11 -0.04 2.02 2.18 1piyB1 PRO 259 HG2 0.03 0.06 0.08 -0.04 2.03 2.16 1piyB1 PRO 259 HG3 0.03 0.20 0.10 -0.04 2.03 2.32 1piyB1 PRO 259 HD2 0.04 0.08 0.19 -0.04 3.68 3.95 1piyB1 PRO 259 HD3 0.06 0.25 0.02 -0.04 3.65 3.94 1piyB1 GLU 260 H 0.02 0.16 -0.16 -0.55 8.60 8.07 1piyB1 GLU 260 HA -0.02 0.08 0.42 -0.75 4.29 4.02 1piyB1 GLU 260 HB2 -0.01 0.04 0.10 -0.04 2.09 2.17 1piyB1 GLU 260 HB3 -0.01 0.01 0.06 -0.04 1.99 2.01 1piyB1 GLU 260 HG2 -0.07 0.02 -0.18 -0.04 2.34 2.07 1piyB1 GLU 260 HG3 -0.05 -0.01 0.04 -0.04 2.34 2.28 1piyB1 MET 261 H 0.02 0.17 -0.21 -0.55 8.47 7.91 1piyB1 MET 261 HA -0.05 -0.01 0.41 -0.75 4.52 4.11 1piyB1 MET 261 HB2 0.08 0.11 0.22 -0.04 2.15 2.52 1piyB1 MET 261 HB3 0.05 0.11 0.00 -0.04 2.03 2.15 1piyB1 MET 261 HG2 0.08 -0.07 0.02 -0.04 2.63 2.62 1piyB1 MET 261 HG3 0.19 -0.01 0.03 -0.04 2.56 2.73 1piyB1 MET 261 HE3 0.21 0.01 0.01 -0.04 2.10 2.29 1piyB1 ALA 262 H -0.01 0.28 -0.11 -0.55 8.40 8.01 1piyB1 ALA 262 HA -0.06 0.07 0.57 -0.75 4.34 4.17 1piyB1 ALA 262 HB3 -0.00 0.02 0.01 -0.04 1.41 1.39 1piyB1 GLU 263 H -0.04 0.48 -0.11 -0.55 8.60 8.39 1piyB1 GLU 263 HA -0.04 0.03 0.43 -0.75 4.29 3.95 1piyB1 GLU 263 HB2 -0.03 0.02 0.13 -0.04 2.09 2.18 1piyB1 GLU 263 HB3 -0.04 0.13 0.22 -0.04 1.99 2.26 1piyB1 GLU 263 HG2 -0.04 -0.02 -0.18 -0.04 2.34 2.05 1piyB1 GLU 263 HG3 -0.03 -0.01 0.05 -0.04 2.34 2.30 1piyB1 ILE 264 H -0.09 0.54 -0.09 -0.55 8.25 8.06 1piyB1 ILE 264 HA -0.08 -0.02 0.42 -0.75 4.18 3.75 1piyB1 ILE 264 HB -0.16 0.11 0.11 -0.04 1.89 1.91 1piyB1 ILE 264 HG12 -0.07 -0.08 0.02 -0.04 1.49 1.32 1piyB1 ILE 264 HG13 -0.08 0.44 0.13 -0.04 1.21 1.66 1piyB1 ILE 264 HG23 -0.09 -0.03 -0.08 -0.04 0.93 0.69 1piyB1 ILE 264 HD13 -0.09 -0.03 -0.05 -0.04 0.88 0.66 1piyB1 ALA 265 H -0.29 0.66 -0.13 -0.55 8.40 8.11 1piyB1 ALA 265 HA -0.52 -0.05 0.31 -0.75 4.34 3.33 1piyB1 ALA 265 HB3 -0.47 0.05 0.10 -0.04 1.41 1.05 1piyB1 GLU 266 H -0.11 0.52 -0.12 -0.55 8.60 8.35 1piyB1 GLU 266 HA -0.03 0.01 0.42 -0.75 4.29 3.94 1piyB1 GLU 266 HB2 -0.04 0.08 0.15 -0.04 2.09 2.23 1piyB1 GLU 266 HB3 -0.04 0.10 0.15 -0.04 1.99 2.15 1piyB1 GLU 266 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.26 1piyB1 GLU 266 HG3 -0.03 -0.04 -0.10 -0.04 2.34 2.14 1piyB1 GLU 267 H -0.07 0.42 -0.27 -0.55 8.60 8.13 1piyB1 GLU 267 HA -0.03 -0.02 0.42 -0.75 4.29 3.91 1piyB1 GLU 267 HB2 -0.04 0.05 0.16 -0.04 2.09 2.22 1piyB1 GLU 267 HB3 -0.05 0.21 0.28 -0.04 1.99 2.38 1piyB1 GLU 267 HG2 -0.02 -0.03 -0.20 -0.04 2.34 2.05 1piyB1 GLU 267 HG3 -0.03 -0.04 0.03 -0.04 2.34 2.27 1piyB1 CYS 268 H -0.04 0.66 -0.00 -0.55 8.50 8.57 1piyB1 CYS 268 HA 0.01 0.08 0.80 -0.75 4.58 4.72 1piyB1 CYS 268 HB2 0.05 -0.12 0.20 -0.04 2.97 3.06 1piyB1 CYS 268 HB3 0.01 -0.02 0.07 -0.04 2.97 2.99 1piyB1 LYS 269 H 0.00 0.48 -0.62 -0.55 8.42 7.73 1piyB1 LYS 269 HA 0.08 0.07 0.42 -0.75 4.32 4.14 1piyB1 LYS 269 HB2 0.01 0.16 0.21 -0.04 1.87 2.20 1piyB1 LYS 269 HB3 0.00 0.00 0.16 -0.04 1.79 1.92 1piyB1 LYS 269 HG2 0.02 -0.11 -0.18 -0.04 1.46 1.14 1piyB1 LYS 269 HG3 0.05 0.02 0.05 -0.04 1.46 1.54 1piyB1 LYS 269 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 1piyB1 LYS 269 HD3 0.00 0.04 0.05 -0.04 1.68 1.73 1piyB1 LYS 269 HE2 -0.02 0.13 0.08 -0.04 2.99 3.15 1piyB1 LYS 269 HE3 -0.03 -0.08 0.00 -0.04 2.99 2.84 1piyB1 GLN 270 H 0.02 0.24 -0.08 -0.55 8.47 8.10 1piyB1 GLN 270 HA 0.02 0.08 0.47 -0.75 4.36 4.18 1piyB1 GLN 270 HB2 -0.02 0.05 0.11 -0.04 2.15 2.25 1piyB1 GLN 270 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 1piyB1 GLN 270 HG2 -0.01 0.02 -0.02 -0.04 2.40 2.36 1piyB1 GLN 270 HG3 0.04 -0.03 -0.20 -0.04 2.39 2.16 1piyB1 GLN 270 HE21 -0.19 0.03 0.01 -0.04 6.97 6.78 1piyB1 GLN 270 HE22 0.09 -0.08 0.05 -0.04 7.69 7.71 1piyB1 GLU 271 H 0.06 0.16 -0.30 -0.55 8.60 7.98 1piyB1 GLU 271 HA 0.08 0.03 0.41 -0.75 4.29 4.05 1piyB1 GLU 271 HB2 0.05 -0.04 0.12 -0.04 2.09 2.18 1piyB1 GLU 271 HB3 0.07 0.19 0.11 -0.04 1.99 2.32 1piyB1 GLU 271 HG2 0.08 -0.01 -0.06 -0.04 2.34 2.31 1piyB1 GLU 271 HG3 0.06 -0.02 0.04 -0.04 2.34 2.37 1piyB1 CYS 272 H 0.11 0.55 -0.13 -0.55 8.50 8.47 1piyB1 CYS 272 HA 0.08 -0.00 0.40 -0.75 4.58 4.30 1piyB1 CYS 272 HB2 0.18 0.03 0.09 -0.04 2.97 3.22 1piyB1 CYS 272 HB3 0.16 0.20 0.18 -0.04 2.97 3.48 1piyB1 TYR 273 H 0.23 0.48 -0.17 -0.55 8.29 8.28 1piyB1 TYR 273 HA 0.09 0.05 0.46 -0.75 4.56 4.41 1piyB1 TYR 273 HB2 0.01 0.04 0.14 -0.04 3.06 3.21 1piyB1 TYR 273 HB3 0.02 0.11 0.21 -0.04 2.98 3.28 1piyB1 TYR 273 HD2 -0.03 0.01 -0.13 -0.04 7.15 6.96 1piyB1 TYR 273 HE2 -0.08 0.02 -0.24 -0.04 6.85 6.51 1piyB1 ASP 274 H 0.23 0.57 -0.09 -0.55 8.40 8.55 1piyB1 ASP 274 HA 0.08 0.00 0.46 -0.75 4.63 4.41 1piyB1 ASP 274 HB2 0.10 0.11 0.11 -0.04 2.71 2.99 1piyB1 ASP 274 HB3 0.09 -0.06 0.06 -0.04 2.70 2.74 1piyB1 LEU 275 H 0.07 0.46 -0.37 -0.55 8.37 7.99 1piyB1 LEU 275 HA 0.02 -0.01 0.43 -0.75 4.35 4.04 1piyB1 LEU 275 HB2 0.01 0.10 0.13 -0.04 1.64 1.83 1piyB1 LEU 275 HB3 -0.03 0.26 0.21 -0.04 1.64 2.04 1piyB1 LEU 275 HG -0.11 -0.05 0.02 -0.04 1.64 1.46 1piyB1 LEU 275 HD13 -0.28 0.01 0.00 -0.04 0.93 0.62 1piyB1 LEU 275 HD23 -0.39 -0.02 -0.27 -0.04 0.89 0.17 1piyB1 PHE 276 H 0.10 0.53 -0.15 -0.55 8.34 8.26 1piyB1 PHE 276 HA -0.06 -0.00 0.43 -0.75 4.62 4.23 1piyB1 PHE 276 HB2 -0.15 0.18 0.21 -0.04 3.15 3.35 1piyB1 PHE 276 HB3 -0.18 -0.01 -0.03 -0.04 3.06 2.80 1piyB1 PHE 276 HD2 -0.06 0.02 -0.01 -0.04 7.28 7.19 1piyB1 PHE 276 HE2 -0.05 -0.01 -0.06 -0.04 7.38 7.22 1piyB1 PHE 276 HZ -0.04 -0.00 -0.19 -0.04 7.32 7.04 1piyB1 VAL 277 H -0.08 0.55 -0.06 -0.55 8.24 8.10 1piyB1 VAL 277 HA -0.01 0.01 0.40 -0.75 4.13 3.78 1piyB1 VAL 277 HB -0.06 0.06 0.13 -0.04 2.12 2.21 1piyB1 VAL 277 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.83 1piyB1 VAL 277 HG23 -0.53 0.09 0.04 -0.04 0.95 0.50 1piyB1 GLN 278 H 0.02 0.67 -0.24 -0.55 8.47 8.37 1piyB1 GLN 278 HA 0.05 -0.03 0.38 -0.75 4.36 4.00 1piyB1 GLN 278 HB2 0.03 0.32 0.26 -0.04 2.15 2.72 1piyB1 GLN 278 HB3 0.03 -0.01 0.00 -0.04 2.02 2.00 1piyB1 GLN 278 HG2 0.04 -0.00 0.04 -0.04 2.40 2.44 1piyB1 GLN 278 HG3 0.04 -0.01 0.01 -0.04 2.39 2.38 1piyB1 GLN 278 HE21 0.03 -0.03 -0.03 -0.04 6.97 6.89 1piyB1 GLN 278 HE22 0.03 0.03 -0.03 -0.04 7.69 7.67 1piyB1 ALA 279 H -0.00 0.56 -0.16 -0.55 8.40 8.24 1piyB1 ALA 279 HA 0.01 -0.02 0.40 -0.75 4.34 3.96 1piyB1 ALA 279 HB3 -0.06 0.04 0.10 -0.04 1.41 1.45 1piyB1 ALA 280 H 0.10 0.58 -0.19 -0.55 8.40 8.35 1piyB1 ALA 280 HA 0.10 -0.02 0.41 -0.75 4.34 4.08 1piyB1 ALA 280 HB3 0.23 0.03 0.07 -0.04 1.41 1.71 1piyB1 GLN 281 H 0.11 0.74 -0.08 -0.55 8.47 8.68 1piyB1 GLN 281 HA 0.10 -0.03 0.42 -0.75 4.36 4.09 1piyB1 GLN 281 HB2 0.10 0.05 0.10 -0.04 2.15 2.36 1piyB1 GLN 281 HB3 0.07 0.16 0.17 -0.04 2.02 2.37 1piyB1 GLN 281 HG2 0.07 -0.00 -0.01 -0.04 2.40 2.41 1piyB1 GLN 281 HG3 0.07 -0.05 -0.11 -0.04 2.39 2.25 1piyB1 GLN 281 HE21 0.07 -0.00 0.01 -0.04 6.97 7.00 1piyB1 GLN 281 HE22 0.06 -0.03 0.02 -0.04 7.69 7.70 1piyB1 GLN 282 H 0.06 0.59 -0.19 -0.55 8.47 8.38 1piyB1 GLN 282 HA 0.06 -0.01 0.44 -0.75 4.36 4.10 1piyB1 GLN 282 HB2 0.02 0.18 0.17 -0.04 2.15 2.48 1piyB1 GLN 282 HB3 0.00 -0.08 0.02 -0.04 2.02 1.93 1piyB1 GLN 282 HG2 0.03 -0.07 0.00 -0.04 2.40 2.32 1piyB1 GLN 282 HG3 0.03 0.29 0.05 -0.04 2.39 2.72 1piyB1 GLN 282 HE21 0.02 -0.01 -0.07 -0.04 6.97 6.87 1piyB1 GLN 282 HE22 0.01 -0.02 -0.09 -0.04 7.69 7.55 1piyB1 GLU 283 H 0.06 0.52 -0.14 -0.55 8.60 8.50 1piyB1 GLU 283 HA 0.04 0.02 0.47 -0.75 4.29 4.06 1piyB1 GLU 283 HB2 0.08 0.15 0.14 -0.04 2.09 2.42 1piyB1 GLU 283 HB3 0.10 -0.07 0.04 -0.04 1.99 2.03 1piyB1 GLU 283 HG2 0.03 0.26 0.07 -0.04 2.34 2.66 1piyB1 GLU 283 HG3 0.06 -0.04 -0.06 -0.04 2.34 2.26 1piyB1 LYS 284 H 0.09 0.46 -0.29 -0.55 8.42 8.13 1piyB1 LYS 284 HA 0.11 -0.00 0.44 -0.75 4.32 4.12 1piyB1 LYS 284 HB2 0.08 0.20 0.24 -0.04 1.87 2.35 1piyB1 LYS 284 HB3 0.07 -0.07 0.01 -0.04 1.79 1.75 1piyB1 LYS 284 HG2 0.02 -0.08 0.06 -0.04 1.46 1.43 1piyB1 LYS 284 HG3 0.05 0.30 0.06 -0.04 1.46 1.83 1piyB1 LYS 284 HD2 0.06 -0.01 -0.08 -0.04 1.69 1.62 1piyB1 LYS 284 HD3 0.02 -0.04 -0.00 -0.04 1.68 1.62 1piyB1 LYS 284 HE2 -0.24 -0.01 -0.09 -0.04 2.99 2.61 1piyB1 LYS 284 HE3 -0.19 -0.02 -0.04 -0.04 2.99 2.69 1piyB1 ASP 285 H 0.10 0.70 0.02 -0.55 8.40 8.67 1piyB1 ASP 285 HA 0.08 -0.02 0.39 -0.75 4.63 4.32 1piyB1 ASP 285 HB2 0.09 0.11 0.12 -0.04 2.71 2.99 1piyB1 ASP 285 HB3 0.07 -0.07 0.09 -0.04 2.70 2.74 1piyB1 TRP 286 H 0.25 0.35 -0.59 -0.55 7.97 7.43 1piyB1 TRP 286 HA -0.01 0.01 0.51 -0.75 4.62 4.37 1piyB1 TRP 286 HB2 -0.16 0.04 0.10 -0.04 3.23 3.18 1piyB1 TRP 286 HB3 -0.10 0.15 0.21 -0.04 3.23 3.45 1piyB1 TRP 286 HD1 -0.10 0.04 -0.09 -0.04 7.22 7.03 1piyB1 TRP 286 HE1 -0.13 -0.01 -0.11 -0.04 10.20 9.91 1piyB1 TRP 286 HE3 -0.15 0.08 -0.04 -0.04 7.59 7.43 1piyB1 TRP 286 HZ2 -0.11 -0.02 -0.44 -0.04 7.44 6.83 1piyB1 TRP 286 HZ3 -0.10 -0.12 -0.25 -0.04 7.13 6.61 1piyB1 TRP 286 HH2 0.01 0.01 -0.08 -0.04 7.19 7.10 1piyB1 ALA 287 H 0.22 0.61 0.01 -0.55 8.40 8.68 1piyB1 ALA 287 HA -0.25 -0.02 0.30 -0.75 4.34 3.62 1piyB1 ALA 287 HB3 0.24 0.04 0.10 -0.04 1.41 1.74 1piyB1 ASP 288 H 0.03 0.32 -0.76 -0.55 8.40 7.44 1piyB1 ASP 288 HA 0.08 -0.06 0.35 -0.75 4.63 4.25 1piyB1 ASP 288 HB2 0.05 -0.03 0.08 -0.04 2.71 2.78 1piyB1 ASP 288 HB3 0.03 0.46 0.22 -0.04 2.70 3.37 1piyB1 TYR 289 H -0.01 0.38 0.10 -0.55 8.29 8.20 1piyB1 TYR 289 HA -0.14 -0.03 0.37 -0.75 4.56 4.00 1piyB1 TYR 289 HB2 -0.14 -0.03 0.16 -0.04 3.06 3.01 1piyB1 TYR 289 HB3 -0.45 0.15 0.18 -0.04 2.98 2.82 1piyB1 TYR 289 HD2 -0.72 0.03 -0.04 -0.04 7.15 6.38 1piyB1 TYR 289 HE2 -0.11 -0.00 -0.04 -0.04 6.85 6.66 1piyB1 LEU 290 H -0.64 0.47 -0.66 -0.55 8.37 7.00 1piyB1 LEU 290 HA -0.79 -0.00 0.36 -0.75 4.35 3.17 1piyB1 LEU 290 HB2 -1.15 0.01 -0.05 -0.04 1.64 0.41 1piyB1 LEU 290 HB3 -1.42 0.18 0.07 -0.04 1.64 0.43 1piyB1 LEU 290 HG -0.70 -0.04 -0.04 -0.04 1.64 0.83 1piyB1 LEU 290 HD13 -0.47 0.04 0.02 -0.04 0.93 0.47 1piyB1 LEU 290 HD23 -0.34 -0.02 -0.06 -0.04 0.89 0.44 1piyB1 PHE 291 H -0.33 0.65 -0.01 -0.55 8.34 8.10 1piyB1 PHE 291 HA -0.03 0.30 0.98 -0.75 4.62 5.11 1piyB1 PHE 291 HB2 -0.04 -0.01 0.15 -0.04 3.15 3.20 1piyB1 PHE 291 HB3 -0.02 -0.07 0.14 -0.04 3.06 3.06 1piyB1 PHE 291 HD2 -0.00 0.12 -0.00 -0.04 7.28 7.36 1piyB1 PHE 291 HE2 0.02 -0.01 -0.19 -0.04 7.38 7.16 1piyB1 PHE 291 HZ 0.04 -0.01 -0.17 -0.04 7.32 7.14 1piyB1 ARG 292 H -0.15 0.40 -0.38 -0.55 8.46 7.78 1piyB1 ARG 292 HA -0.01 0.03 0.40 -0.75 4.34 4.00 1piyB1 ARG 292 HB2 -0.05 -0.06 0.14 -0.04 1.90 1.89 1piyB1 ARG 292 HB3 -0.05 -0.02 0.05 -0.04 1.80 1.74 1piyB1 ARG 292 HG2 -0.18 -0.05 0.09 -0.04 1.67 1.48 1piyB1 ARG 292 HG3 -0.33 0.19 0.03 -0.04 1.67 1.53 1piyB1 ARG 292 HD2 -0.18 0.02 -0.63 -0.04 3.22 2.39 1piyB1 ARG 292 HD3 -0.12 -0.06 -0.06 -0.04 3.22 2.94 1piyB1 ASP 293 H -0.03 0.09 -0.65 -0.55 8.40 7.26 1piyB1 ASP 293 HA -0.07 0.18 0.83 -0.75 4.63 4.82 1piyB1 ASP 293 HB2 -0.07 0.04 -0.00 -0.04 2.71 2.64 1piyB1 ASP 293 HB3 -0.04 -0.08 0.15 -0.04 2.70 2.68 1piyB1 GLY 294 H 0.03 0.40 -0.03 -0.55 8.43 8.28 1piyB1 GLY 294 HA2 -0.10 -0.02 0.34 -0.51 4.01 3.72 1piyB1 GLY 294 HA3 -0.37 0.18 0.87 -0.51 4.01 4.18 1piyB1 SER 295 H -0.07 0.10 0.18 -0.55 8.46 8.12 1piyB1 SER 295 HA 0.09 0.23 0.93 -0.75 4.49 4.98 1piyB1 SER 295 HB2 -0.10 -0.02 0.12 -0.04 3.95 3.90 1piyB1 SER 295 HB3 -0.24 0.22 0.40 -0.04 3.93 4.27 1piyB1 MET 296 H -0.09 0.58 0.32 -0.55 8.47 8.74 1piyB1 MET 296 HA 0.03 0.12 0.67 -0.75 4.52 4.59 1piyB1 MET 296 HB2 -0.09 -0.05 0.13 -0.04 2.15 2.10 1piyB1 MET 296 HB3 0.02 0.06 -0.21 -0.04 2.03 1.86 1piyB1 MET 296 HG2 -0.02 -0.01 -0.08 -0.04 2.63 2.48 1piyB1 MET 296 HG3 -0.16 0.06 -0.34 -0.04 2.56 2.08 1piyB1 MET 296 HE3 -0.79 0.01 -0.16 -0.04 2.10 1.11 1piyB1 ILE 297 H -0.08 0.17 0.14 -0.55 8.25 7.93 1piyB1 ILE 297 HA -0.08 -0.00 0.46 -0.75 4.18 3.79 1piyB1 ILE 297 HB -0.13 0.05 0.19 -0.04 1.89 1.95 1piyB1 ILE 297 HG12 -0.06 -0.00 0.06 -0.04 1.49 1.44 1piyB1 ILE 297 HG13 -0.05 -0.05 0.12 -0.04 1.21 1.18 1piyB1 ILE 297 HG23 -0.14 0.01 -0.11 -0.04 0.93 0.65 1piyB1 ILE 297 HD13 -0.06 0.02 0.04 -0.04 0.88 0.84 1piyB1 GLY 298 H -0.08 0.12 0.23 -0.55 8.43 8.15 1piyB1 GLY 298 HA2 -0.04 -0.02 0.37 -0.51 4.01 3.82 1piyB1 GLY 298 HA3 -0.21 0.20 0.64 -0.51 4.01 4.14 1piyB1 LEU 299 H -0.08 0.41 -0.35 -0.55 8.37 7.80 1piyB1 LEU 299 HA 0.01 0.10 0.88 -0.75 4.35 4.58 1piyB1 LEU 299 HB2 0.02 0.02 -0.12 -0.04 1.64 1.52 1piyB1 LEU 299 HB3 0.11 -0.01 -0.12 -0.04 1.64 1.58 1piyB1 LEU 299 HG 0.25 0.03 -0.40 -0.04 1.64 1.48 1piyB1 LEU 299 HD13 0.23 0.02 -0.25 -0.04 0.93 0.89 1piyB1 LEU 299 HD23 0.20 0.03 0.03 -0.04 0.89 1.11 1piyB1 ASN 300 H -0.19 0.22 0.22 -0.55 8.53 8.23 1piyB1 ASN 300 HA -1.23 0.22 0.60 -0.75 4.76 3.60 1piyB1 ASN 300 HB2 -0.29 -0.03 0.18 -0.04 2.88 2.70 1piyB1 ASN 300 HB3 -0.26 0.18 -0.06 -0.04 2.79 2.60 1piyB1 ASN 300 HD21 -0.05 0.05 -0.06 -0.04 7.03 6.92 1piyB1 ASN 300 HD22 -0.10 0.11 -0.13 -0.04 7.74 7.58 1piyB1 LYS 301 H -0.36 0.24 0.14 -0.55 8.42 7.88 1piyB1 LYS 301 HA 0.23 0.15 0.33 -0.75 4.32 4.27 1piyB1 LYS 301 HB2 -0.00 -0.07 0.13 -0.04 1.87 1.89 1piyB1 LYS 301 HB3 0.08 0.06 -0.03 -0.04 1.79 1.86 1piyB1 LYS 301 HG2 0.20 0.05 -0.03 -0.04 1.46 1.64 1piyB1 LYS 301 HG3 0.34 0.01 0.07 -0.04 1.46 1.84 1piyB1 LYS 301 HD2 0.03 -0.04 0.02 -0.04 1.69 1.66 1piyB1 LYS 301 HD3 0.08 0.08 -0.02 -0.04 1.68 1.79 1piyB1 LYS 301 HE2 -0.00 0.02 0.02 -0.04 2.99 2.98 1piyB1 LYS 301 HE3 0.11 0.20 0.05 -0.04 2.99 3.31 1piyB1 ASP 302 H -0.05 0.10 -0.10 -0.55 8.40 7.80 1piyB1 ASP 302 HA 0.02 0.15 0.47 -0.75 4.63 4.51 1piyB1 ASP 302 HB2 -0.02 -0.02 0.05 -0.04 2.71 2.68 1piyB1 ASP 302 HB3 -0.00 0.08 -0.00 -0.04 2.70 2.73 1piyB1 ILE 303 H -0.03 0.07 -0.15 -0.55 8.25 7.59 1piyB1 ILE 303 HA 0.03 0.12 0.44 -0.75 4.18 4.02 1piyB1 ILE 303 HB 0.01 -0.01 0.07 -0.04 1.89 1.92 1piyB1 ILE 303 HG12 0.10 0.16 0.01 -0.04 1.49 1.72 1piyB1 ILE 303 HG13 0.06 -0.04 -0.09 -0.04 1.21 1.10 1piyB1 ILE 303 HG23 0.01 0.08 0.07 -0.04 0.93 1.05 1piyB1 ILE 303 HD13 0.03 0.04 0.05 -0.04 0.88 0.95 1piyB1 LEU 304 H 0.07 0.45 -0.16 -0.55 8.37 8.18 1piyB1 LEU 304 HA 0.19 0.06 0.49 -0.75 4.35 4.33 1piyB1 LEU 304 HB2 0.25 0.01 0.09 -0.04 1.64 1.95 1piyB1 LEU 304 HB3 0.26 0.11 0.08 -0.04 1.64 2.04 1piyB1 LEU 304 HG 0.25 0.01 -0.07 -0.04 1.64 1.78 1piyB1 LEU 304 HD13 0.27 -0.01 0.07 -0.04 0.93 1.22 1piyB1 LEU 304 HD23 0.34 -0.00 -0.03 -0.04 0.89 1.17 1piyB1 CYS 305 H 0.09 0.39 -0.18 -0.55 8.50 8.24 1piyB1 CYS 305 HA 0.05 0.02 0.44 -0.75 4.58 4.33 1piyB1 CYS 305 HB2 0.05 0.06 0.15 -0.04 2.97 3.19 1piyB1 CYS 305 HB3 0.03 0.09 0.24 -0.04 2.97 3.29 1piyB1 GLN 306 H 0.05 0.42 -0.30 -0.55 8.47 8.09 1piyB1 GLN 306 HA -0.02 0.03 0.42 -0.75 4.36 4.04 1piyB1 GLN 306 HB2 0.03 0.12 0.18 -0.04 2.15 2.44 1piyB1 GLN 306 HB3 0.05 0.07 0.10 -0.04 2.02 2.20 1piyB1 GLN 306 HG2 0.01 0.01 0.01 -0.04 2.40 2.38 1piyB1 GLN 306 HG3 0.02 -0.03 0.04 -0.04 2.39 2.39 1piyB1 GLN 306 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 1piyB1 GLN 306 HE22 0.00 0.00 -0.00 -0.04 7.69 7.65 1piyB1 TYR 307 H 0.19 0.45 -0.11 -0.55 8.29 8.27 1piyB1 TYR 307 HA 0.08 -0.01 0.45 -0.75 4.56 4.33 1piyB1 TYR 307 HB2 0.03 0.04 0.15 -0.04 3.06 3.24 1piyB1 TYR 307 HB3 0.08 0.11 0.15 -0.04 2.98 3.28 1piyB1 TYR 307 HD2 0.08 -0.02 -0.00 -0.04 7.15 7.17 1piyB1 TYR 307 HE2 0.19 0.07 -0.13 -0.04 6.85 6.95 1piyB1 VAL 308 H 0.10 0.55 -0.21 -0.55 8.24 8.13 1piyB1 VAL 308 HA -0.04 0.01 0.39 -0.75 4.13 3.73 1piyB1 VAL 308 HB -0.04 0.16 0.14 -0.04 2.12 2.33 1piyB1 VAL 308 HG13 0.01 0.02 -0.07 -0.04 0.97 0.89 1piyB1 VAL 308 HG23 0.12 0.07 -0.00 -0.04 0.95 1.10 1piyB1 GLU 309 H -0.17 0.43 -0.21 -0.55 8.60 8.11 1piyB1 GLU 309 HA -0.45 -0.00 0.42 -0.75 4.29 3.50 1piyB1 GLU 309 HB2 -0.19 0.13 0.12 -0.04 2.09 2.11 1piyB1 GLU 309 HB3 -0.38 -0.06 0.01 -0.04 1.99 1.52 1piyB1 GLU 309 HG2 -1.74 -0.06 -0.00 -0.04 2.34 0.49 1piyB1 GLU 309 HG3 -0.45 0.32 0.11 -0.04 2.34 2.29 1piyB1 TYR 310 H 0.07 0.54 -0.14 -0.55 8.29 8.21 1piyB1 TYR 310 HA -0.02 0.04 0.39 -0.75 4.56 4.21 1piyB1 TYR 310 HB2 0.00 0.06 0.05 -0.04 3.06 3.13 1piyB1 TYR 310 HB3 -0.08 0.06 0.22 -0.04 2.98 3.13 1piyB1 TYR 310 HD2 -0.05 0.09 -0.06 -0.04 7.15 7.08 1piyB1 TYR 310 HE2 0.04 0.02 -0.02 -0.04 6.85 6.85 1piyB1 ILE 311 H -0.20 0.69 -0.01 -0.55 8.25 8.18 1piyB1 ILE 311 HA -0.43 0.00 0.43 -0.75 4.18 3.43 1piyB1 ILE 311 HB -0.54 -0.03 0.10 -0.04 1.89 1.38 1piyB1 ILE 311 HG12 -0.18 0.06 0.08 -0.04 1.49 1.41 1piyB1 ILE 311 HG13 -0.18 -0.04 -0.08 -0.04 1.21 0.87 1piyB1 ILE 311 HG23 -0.19 0.05 0.06 -0.04 0.93 0.82 1piyB1 ILE 311 HD13 -0.29 -0.02 0.06 -0.04 0.88 0.59 1piyB1 THR 312 H -0.06 0.57 -0.21 -0.55 8.28 8.03 1piyB1 THR 312 HA -0.02 -0.02 0.37 -0.75 4.39 3.97 1piyB1 THR 312 HB 0.29 0.06 0.15 -0.04 4.32 4.78 1piyB1 THR 312 HG23 0.11 -0.03 -0.11 -0.04 1.22 1.15 1piyB1 ASN 313 H 0.01 0.60 -0.17 -0.55 8.53 8.42 1piyB1 ASN 313 HA -0.08 -0.02 0.41 -0.75 4.76 4.32 1piyB1 ASN 313 HB2 -0.05 0.21 0.18 -0.04 2.88 3.19 1piyB1 ASN 313 HB3 -0.05 -0.05 -0.04 -0.04 2.79 2.61 1piyB1 ASN 313 HD21 0.13 0.26 -0.45 -0.04 7.03 6.92 1piyB1 ASN 313 HD22 0.07 -0.07 -0.15 -0.04 7.74 7.55 1piyB1 ILE 314 H -0.24 0.42 -0.15 -0.55 8.25 7.72 1piyB1 ILE 314 HA -0.16 -0.00 0.38 -0.75 4.18 3.64 1piyB1 ILE 314 HB -0.29 0.12 0.18 -0.04 1.89 1.85 1piyB1 ILE 314 HG12 -0.26 -0.06 0.04 -0.04 1.49 1.18 1piyB1 ILE 314 HG13 -0.47 0.19 0.13 -0.04 1.21 1.02 1piyB1 ILE 314 HG23 -0.16 -0.02 -0.11 -0.04 0.93 0.60 1piyB1 ILE 314 HD13 -0.68 -0.03 -0.03 -0.04 0.88 0.09 1piyB1 ARG 315 H -0.18 0.68 -0.06 -0.55 8.46 8.35 1piyB1 ARG 315 HA -0.12 0.01 0.41 -0.75 4.34 3.88 1piyB1 ARG 315 HB2 -0.13 0.04 0.04 -0.04 1.90 1.81 1piyB1 ARG 315 HB3 -0.02 -0.07 -0.03 -0.04 1.80 1.64 1piyB1 ARG 315 HG2 -0.15 0.39 0.07 -0.04 1.67 1.93 1piyB1 ARG 315 HG3 -0.04 -0.04 -0.18 -0.04 1.67 1.36 1piyB1 ARG 315 HD2 -0.09 -0.05 0.00 -0.04 3.22 3.04 1piyB1 ARG 315 HD3 -0.16 -0.07 -0.07 -0.04 3.22 2.88 1piyB1 MET 316 H -0.32 0.71 -0.11 -0.55 8.47 8.21 1piyB1 MET 316 HA -0.64 -0.02 0.41 -0.75 4.52 3.52 1piyB1 MET 316 HB2 -0.30 0.11 0.10 -0.04 2.15 2.02 1piyB1 MET 316 HB3 -0.34 -0.01 -0.08 -0.04 2.03 1.56 1piyB1 MET 316 HG2 -1.67 -0.08 -0.00 -0.04 2.63 0.84 1piyB1 MET 316 HG3 -0.75 0.09 0.06 -0.04 2.56 1.92 1piyB1 MET 316 HE3 -0.40 0.04 0.04 -0.04 2.10 1.74 1piyB1 GLN 317 H -0.17 0.58 -0.18 -0.55 8.47 8.16 1piyB1 GLN 317 HA -0.08 0.14 0.41 -0.75 4.36 4.07 1piyB1 GLN 317 HB2 -0.08 0.02 0.10 -0.04 2.15 2.14 1piyB1 GLN 317 HB3 -0.10 0.12 0.15 -0.04 2.02 2.15 1piyB1 GLN 317 HG2 -0.06 -0.01 -0.18 -0.04 2.40 2.11 1piyB1 GLN 317 HG3 -0.05 -0.03 0.03 -0.04 2.39 2.30 1piyB1 GLN 317 HE21 -0.04 -0.05 -0.03 -0.04 6.97 6.81 1piyB1 GLN 317 HE22 -0.05 0.01 -0.06 -0.04 7.69 7.55 1piyB1 ALA 318 H -0.12 0.41 -0.29 -0.55 8.40 7.85 1piyB1 ALA 318 HA -0.07 -0.01 0.37 -0.75 4.34 3.87 1piyB1 ALA 318 HB3 -0.08 0.03 0.11 -0.04 1.41 1.43 1piyB1 VAL 319 H -0.10 0.35 -0.46 -0.55 8.24 7.49 1piyB1 VAL 319 HA -0.02 0.18 0.93 -0.75 4.13 4.46 1piyB1 VAL 319 HB 0.04 -0.06 0.14 -0.04 2.12 2.20 1piyB1 VAL 319 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 1piyB1 VAL 319 HG23 -0.04 0.04 0.00 -0.04 0.95 0.92 1piyB1 GLY 320 H -0.04 0.46 -0.30 -0.55 8.43 8.00 1piyB1 GLY 320 HA2 -0.02 0.02 0.28 -0.51 4.01 3.78 1piyB1 GLY 320 HA3 0.00 -0.00 0.38 -0.51 4.01 3.88 1piyB1 LEU 321 H -0.06 0.58 -0.05 -0.55 8.37 8.29 1piyB1 LEU 321 HA 0.03 0.11 0.83 -0.75 4.35 4.57 1piyB1 LEU 321 HB2 -0.15 0.02 -0.00 -0.04 1.64 1.47 1piyB1 LEU 321 HB3 0.06 -0.05 0.04 -0.04 1.64 1.65 1piyB1 LEU 321 HG 0.02 0.10 -0.21 -0.04 1.64 1.51 1piyB1 LEU 321 HD13 0.03 -0.03 -0.10 -0.04 0.93 0.78 1piyB1 LEU 321 HD23 0.12 0.00 -0.06 -0.04 0.89 0.91 1piyB1 ASP 322 H 0.10 0.05 0.09 -0.55 8.40 8.09 1piyB1 ASP 322 HA 0.01 0.08 0.39 -0.75 4.63 4.35 1piyB1 ASP 322 HB2 0.03 -0.04 -0.00 -0.04 2.71 2.66 1piyB1 ASP 322 HB3 0.01 0.04 -0.00 -0.04 2.70 2.71 1piyB1 LEU 323 H 0.01 0.10 0.11 -0.55 8.37 8.04 1piyB1 LEU 323 HA -0.07 0.17 0.63 -0.75 4.35 4.33 1piyB1 LEU 323 HB2 -0.00 -0.03 0.15 -0.04 1.64 1.71 1piyB1 LEU 323 HB3 -0.01 0.04 0.06 -0.04 1.64 1.69 1piyB1 LEU 323 HG -0.02 -0.03 0.06 -0.04 1.64 1.60 1piyB1 LEU 323 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.87 1piyB1 LEU 323 HD23 -0.07 -0.01 -0.03 -0.04 0.89 0.74 1piyB1 PRO 324 HA -0.05 0.12 0.56 -0.51 4.44 4.56 1piyB1 PRO 324 HB2 -0.87 -0.02 -0.01 -0.04 2.28 1.35 1piyB1 PRO 324 HB3 -0.56 0.02 0.02 -0.04 2.02 1.46 1piyB1 PRO 324 HG2 -1.14 -0.01 0.00 -0.04 2.03 0.84 1piyB1 PRO 324 HG3 -0.59 0.02 -0.01 -0.04 2.03 1.41 1piyB1 PRO 324 HD2 -0.20 0.06 0.19 -0.04 3.68 3.68 1piyB1 PRO 324 HD3 -0.27 0.37 0.18 -0.04 3.65 3.90 1piyB1 PHE 325 H -0.12 0.12 -0.10 -0.55 8.34 7.67 1piyB1 PHE 325 HA 0.03 0.19 0.93 -0.75 4.62 5.01 1piyB1 PHE 325 HB2 0.00 0.07 -0.04 -0.04 3.15 3.14 1piyB1 PHE 325 HB3 0.03 0.00 0.05 -0.04 3.06 3.10 1piyB1 PHE 325 HD2 -0.00 0.08 0.00 -0.04 7.28 7.32 1piyB1 PHE 325 HE2 0.00 0.01 -0.06 -0.04 7.38 7.28 1piyB1 PHE 325 HZ 0.01 -0.01 -0.07 -0.04 7.32 7.21 1piyB1 ASN 326 H 0.20 0.09 0.10 -0.55 8.53 8.37 1piyB1 ASN 326 HA 0.08 0.05 0.47 -0.75 4.76 4.60 1piyB1 ASN 326 HB2 0.06 0.07 0.03 -0.04 2.88 3.00 1piyB1 ASN 326 HB3 0.08 -0.01 0.09 -0.04 2.79 2.91 1piyB1 ASN 326 HD21 0.07 -0.01 0.02 -0.04 7.03 7.06 1piyB1 ASN 326 HD22 0.09 0.01 0.04 -0.04 7.74 7.84 1piyB1 THR 327 H 0.06 0.06 0.16 -0.55 8.28 8.01 1piyB1 THR 327 HA 0.09 0.10 0.45 -0.75 4.39 4.27 1piyB1 THR 327 HB 0.04 -0.04 0.09 -0.04 4.32 4.37 1piyB1 THR 327 HG23 0.06 0.00 -0.09 -0.04 1.22 1.14 1piyB1 ARG 328 H 0.14 0.33 0.23 -0.55 8.46 8.60 1piyB1 ARG 328 HA 0.06 0.05 0.52 -0.75 4.34 4.21 1piyB1 ARG 328 HB2 0.06 0.08 -0.23 -0.04 1.90 1.77 1piyB1 ARG 328 HB3 0.09 0.01 -0.08 -0.04 1.80 1.77 1piyB1 ARG 328 HG2 0.00 -0.19 0.14 -0.04 1.67 1.58 1piyB1 ARG 328 HG3 0.02 -0.04 0.05 -0.04 1.67 1.66 1piyB1 ARG 328 HD2 0.02 -0.06 -0.04 -0.04 3.22 3.09 1piyB1 ARG 328 HD3 -0.03 0.18 -0.07 -0.04 3.22 3.26 1piyB1 SER 329 H 0.01 0.10 0.10 -0.55 8.46 8.12 1piyB1 SER 329 HA 0.08 0.12 0.62 -0.75 4.49 4.55 1piyB1 SER 329 HB2 -0.03 -0.02 0.11 -0.04 3.95 3.97 1piyB1 SER 329 HB3 0.01 -0.00 0.07 -0.04 3.93 3.97 1piyB1 ASN 330 H -0.25 0.09 0.10 -0.55 8.53 7.93 1piyB1 ASN 330 HA -1.52 0.11 0.33 -0.75 4.76 2.93 1piyB1 ASN 330 HB2 -0.27 0.05 0.11 -0.04 2.88 2.72 1piyB1 ASN 330 HB3 -0.20 -0.02 0.07 -0.04 2.79 2.60 1piyB1 ASN 330 HD21 0.05 0.04 -0.16 -0.04 7.03 6.93 1piyB1 ASN 330 HD22 0.04 0.04 -0.05 -0.04 7.74 7.73 1piyB1 PRO 331 HA -0.08 0.10 0.48 -0.51 4.44 4.43 1piyB1 PRO 331 HB2 -0.00 0.01 0.01 -0.04 2.28 2.25 1piyB1 PRO 331 HB3 -0.00 -0.00 0.09 -0.04 2.02 2.06 1piyB1 PRO 331 HG2 0.08 -0.01 -0.39 -0.04 2.03 1.68 1piyB1 PRO 331 HG3 -0.05 0.13 -0.03 -0.04 2.03 2.04 1piyB1 PRO 331 HD2 -0.06 0.02 0.15 -0.04 3.68 3.76 1piyB1 PRO 331 HD3 -0.69 0.19 0.13 -0.04 3.65 3.24 1piyB1 ILE 332 H -0.25 0.08 -0.27 -0.55 8.25 7.26 1piyB1 ILE 332 HA -0.25 0.25 0.86 -0.75 4.18 4.29 1piyB1 ILE 332 HB -1.87 -0.05 0.14 -0.04 1.89 0.06 1piyB1 ILE 332 HG12 -0.48 -0.03 0.01 -0.04 1.49 0.95 1piyB1 ILE 332 HG13 -0.80 -0.04 0.09 -0.04 1.21 0.41 1piyB1 ILE 332 HG23 0.02 0.02 -0.14 -0.04 0.93 0.79 1piyB1 ILE 332 HD13 -1.09 0.02 0.00 -0.04 0.88 -0.23 1piyB1 PRO 333 HA -0.12 0.05 0.38 -0.51 4.44 4.24 1piyB1 PRO 333 HB2 -0.00 0.05 -0.01 -0.04 2.28 2.28 1piyB1 PRO 333 HB3 -0.05 0.03 0.08 -0.04 2.02 2.05 1piyB1 PRO 333 HG2 0.04 0.01 0.00 -0.04 2.03 2.04 1piyB1 PRO 333 HG3 -0.01 0.09 0.01 -0.04 2.03 2.07 1piyB1 PRO 333 HD2 -0.06 0.22 -0.14 -0.04 3.68 3.66 1piyB1 PRO 333 HD3 -0.12 0.44 -0.22 -0.04 3.65 3.71 1piyB1 TRP 334 H -0.11 0.11 -0.51 -0.55 7.97 6.92 1piyB1 TRP 334 HA 0.03 0.09 0.35 -0.75 4.62 4.33 1piyB1 TRP 334 HB2 0.11 0.05 0.05 -0.04 3.23 3.39 1piyB1 TRP 334 HB3 0.04 0.01 0.06 -0.04 3.23 3.29 1piyB1 TRP 334 HD1 0.01 0.01 0.02 -0.04 7.22 7.21 1piyB1 TRP 334 HE1 -0.02 0.07 0.07 -0.04 10.20 10.28 1piyB1 TRP 334 HE3 0.27 -0.03 -0.60 -0.04 7.59 7.20 1piyB1 TRP 334 HZ2 -0.03 0.08 -0.04 -0.04 7.44 7.41 1piyB1 TRP 334 HZ3 0.11 -0.04 -0.28 -0.04 7.13 6.88 1piyB1 TRP 334 HH2 0.01 0.14 -0.08 -0.04 7.19 7.22 1piyB1 ILE 335 H -0.68 0.58 -0.33 -0.55 8.25 7.27 1piyB1 ILE 335 HA 0.36 0.08 0.38 -0.75 4.18 4.24 1piyB1 ILE 335 HB -1.11 0.01 0.08 -0.04 1.89 0.83 1piyB1 ILE 335 HG12 0.16 -0.03 -0.06 -0.04 1.49 1.52 1piyB1 ILE 335 HG13 0.19 0.01 -0.01 -0.04 1.21 1.36 1piyB1 ILE 335 HG23 -0.19 0.04 -0.14 -0.04 0.93 0.60 1piyB1 ILE 335 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.70 1piyB1 ASN 336 H -0.02 0.49 -0.32 -0.55 8.53 8.14 1piyB1 ASN 336 HA 0.03 -0.01 0.36 -0.75 4.76 4.39 1piyB1 ASN 336 HB2 -0.00 0.18 0.10 -0.04 2.88 3.12 1piyB1 ASN 336 HB3 -0.00 0.02 0.03 -0.04 2.79 2.79 1piyB1 ASN 336 HD21 0.04 -0.07 0.02 -0.04 7.03 6.98 1piyB1 ASN 336 HD22 0.01 0.03 0.05 -0.04 7.74 7.78 1piyB1 THR 337 H -0.01 0.33 -0.44 -0.55 8.28 7.61 1piyB1 THR 337 HA -0.27 0.05 0.40 -0.75 4.39 3.81 1piyB1 THR 337 HB -0.53 0.11 0.08 -0.04 4.32 3.94 1piyB1 THR 337 HG23 -0.98 -0.01 -0.08 -0.04 1.22 0.11 1piyB1 TRP 338 H -0.06 0.32 -0.36 -0.55 7.97 7.33 1piyB1 TRP 338 HA -0.35 0.20 0.82 -0.75 4.62 4.54 1piyB1 TRP 338 HB2 -1.25 0.04 0.01 -0.04 3.23 1.99 1piyB1 TRP 338 HB3 -1.74 -0.05 0.08 -0.04 3.23 1.47 1piyB1 TRP 338 HD1 0.04 0.03 0.06 -0.04 7.22 7.30 1piyB1 TRP 338 HE1 0.16 0.01 -0.06 -0.04 10.20 10.27 1piyB1 TRP 338 HE3 -0.28 0.03 -0.05 -0.04 7.59 7.26 1piyB1 TRP 338 HZ2 0.02 0.04 -0.21 -0.04 7.44 7.24 1piyB1 TRP 338 HZ3 -0.01 -0.03 -0.09 -0.04 7.13 6.96 1piyB1 TRP 338 HH2 0.01 0.01 -0.07 -0.04 7.19 7.10 1piyB1 LEU 339 H -0.04 0.18 -0.15 -0.55 8.37 7.81 1piyB1 LEU 339 HA -0.04 0.19 0.86 -0.75 4.35 4.60 1piyB1 LEU 339 HB2 0.11 -0.01 -0.02 -0.04 1.64 1.68 1piyB1 LEU 339 HB3 0.19 -0.10 0.04 -0.04 1.64 1.73 1piyB1 LEU 339 HG 0.14 0.15 -0.15 -0.04 1.64 1.74 1piyB1 LEU 339 HD13 0.42 -0.02 -0.11 -0.04 0.93 1.17 1piyB1 LEU 339 HD23 0.13 0.03 -0.13 -0.04 0.89 0.88 1piyB1 VAL 340 H 0.05 0.11 -0.01 -0.55 8.24 7.84 1piyB1 VAL 340 HA -0.02 0.15 0.18 -0.75 4.13 3.68 1piyB1 VAL 340 HB 0.09 -0.02 0.08 -0.04 2.12 2.23 1piyB1 VAL 340 HG13 0.06 0.00 0.02 -0.04 0.97 1.01 1piyB1 VAL 340 HG23 0.00 0.02 0.03 -0.04 0.95 0.96