============================================================================= 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. PHE 5 1.000 103.043 44.666 99.828 -99.200 -91.000 PHE 29 1.000 89.271 56.663 115.162 -99.200 -91.000 PHE 33 1.000 95.224 61.354 109.524 -99.200 -91.000 HIS 36 0.900 108.437 59.454 108.467 -99.200 -91.000 TRP 42 1.040 98.918 44.517 91.467 -99.200 -91.000 TRP6 42 1.020 97.006 44.612 90.069 -99.200 -91.000 PHE 46 1.000 105.334 47.233 83.677 -99.200 -91.000 TRP 48 1.040 101.260 43.268 94.949 -99.200 -91.000 TRP6 48 1.020 100.070 45.052 95.958 -99.200 -91.000 HIS 52 0.900 108.834 53.970 97.135 -99.200 -91.000 HIS 62 0.900 92.574 59.395 85.136 -99.200 -91.000 HIS 69 0.900 84.463 57.933 88.861 -99.200 -91.000 TYR 70 0.840 82.229 52.455 88.469 -99.200 -91.000 PHE 75 1.000 87.328 50.494 106.987 -99.200 -91.000 PHE 81 1.000 96.878 48.486 122.139 -99.200 -91.000 PHE 91 1.000 94.559 42.213 121.427 -99.200 -91.000 TYR 101 0.840 95.106 36.787 100.602 -99.200 -91.000 PHE 112 1.000 97.540 42.001 101.316 -99.200 -91.000 TRP 131 1.040 104.538 60.623 115.231 -99.200 -91.000 TRP6 131 1.020 103.156 62.542 115.258 -99.200 -91.000 TYR 134 0.840 106.888 57.887 125.364 -99.200 -91.000 TYR 141 0.840 92.354 53.066 113.739 -99.200 -91.000 PHE 146 1.000 94.821 46.309 98.031 -99.200 -91.000 PHE 164 1.000 95.714 55.025 101.370 -99.200 -91.000 TYR 173 0.840 86.772 56.058 121.573 -99.200 -91.000 PHE 174 1.000 89.396 54.692 130.001 -99.200 -91.000 PHE 179 1.000 83.608 51.113 130.194 -99.200 -91.000 TRP 185 1.040 67.417 56.848 114.940 -99.200 -91.000 TRP6 185 1.020 65.538 57.909 115.917 -99.200 -91.000 TYR 190 0.840 67.491 54.927 107.972 -99.200 -91.000 TRP 194 1.040 72.186 42.989 100.908 -99.200 -91.000 TRP6 194 1.020 72.812 45.266 101.040 -99.200 -91.000 TYR 207 0.840 82.250 50.108 107.207 -99.200 -91.000 PHE 212 1.000 68.956 60.210 105.335 -99.200 -91.000 TRP 227 1.040 74.076 49.674 112.078 -99.200 -91.000 TRP6 227 1.020 73.152 51.032 110.369 -99.200 -91.000 TYR 229 0.840 68.943 41.077 107.611 -99.200 -91.000 HIS 233 0.900 61.042 44.679 113.670 -99.200 -91.000 PHE 244 1.000 80.455 40.373 122.505 -99.200 -91.000 TYR 246 0.840 76.645 39.399 132.405 -99.200 -91.000 TRP 247 1.040 70.378 37.423 127.655 -99.200 -91.000 TRP6 247 1.020 68.367 37.620 126.423 -99.200 -91.000 HIS 279 0.900 83.140 30.096 124.155 -99.200 -91.000 TRP 281 1.040 87.314 35.040 132.298 -99.200 -91.000 TRP6 281 1.020 86.270 36.993 131.470 -99.200 -91.000 PHE 284 1.000 79.811 35.144 131.778 -99.200 -91.000 TYR 290 0.840 70.176 34.307 113.844 -99.200 -91.000 PHE 309 1.000 79.794 43.964 126.714 -99.200 -91.000 TYR 325 0.840 62.099 49.090 118.281 -99.200 -91.000 HIS 331 0.900 68.435 53.569 131.886 -99.200 -91.000 TYR 354 0.840 97.831 50.215 127.018 -99.200 -91.000 TRP 361 1.040 94.797 36.260 122.290 -99.200 -91.000 TRP6 361 1.020 92.887 36.904 123.525 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2abjJ1 VAL 19 HA 0.05 -0.07 0.15 -0.75 4.13 3.51 2abjJ1 VAL 19 HB 0.07 -0.07 -0.06 -0.04 2.12 2.02 2abjJ1 VAL 19 HG13 0.03 0.01 0.04 -0.04 0.97 1.00 2abjJ1 VAL 19 HG23 0.10 -0.01 0.01 -0.04 0.95 1.02 2abjJ1 VAL 20 H 0.14 0.32 -0.01 -0.55 8.24 8.14 2abjJ1 VAL 20 HA 0.16 0.06 0.84 -0.75 4.13 4.44 2abjJ1 VAL 20 HB 0.15 -0.02 0.02 -0.04 2.12 2.23 2abjJ1 VAL 20 HG13 0.21 -0.01 0.17 -0.04 0.97 1.30 2abjJ1 VAL 20 HG23 0.25 -0.07 -0.09 -0.04 0.95 1.00 2abjJ1 GLY 21 H 0.18 0.16 0.19 -0.55 8.43 8.41 2abjJ1 GLY 21 HA2 0.33 0.11 0.27 -0.51 4.01 4.21 2abjJ1 GLY 21 HA3 0.20 -0.02 0.28 -0.51 4.01 3.96 2abjJ1 THR 22 H 0.21 0.17 -0.10 -0.55 8.28 8.02 2abjJ1 THR 22 HA -0.19 0.16 0.53 -0.75 4.39 4.13 2abjJ1 THR 22 HB -0.10 0.07 -0.03 -0.04 4.32 4.21 2abjJ1 THR 22 HG23 -0.08 -0.02 -0.10 -0.04 1.22 0.98 2abjJ1 PHE 23 H -0.64 0.09 0.10 -0.55 8.34 7.34 2abjJ1 PHE 23 HA 0.06 0.21 0.63 -0.75 4.62 4.76 2abjJ1 PHE 23 HB2 -0.05 0.01 0.04 -0.04 3.15 3.11 2abjJ1 PHE 23 HB3 0.03 0.24 0.06 -0.04 3.06 3.35 2abjJ1 PHE 23 HD2 -1.04 0.04 -0.19 -0.04 7.28 6.05 2abjJ1 PHE 23 HE2 -0.96 0.02 -0.19 -0.04 7.38 6.21 2abjJ1 PHE 23 HZ -0.72 -0.02 -0.12 -0.04 7.32 6.42 2abjJ1 LYS 24 H 0.13 0.29 0.15 -0.55 8.42 8.44 2abjJ1 LYS 24 HA -0.07 0.12 0.91 -0.75 4.32 4.52 2abjJ1 LYS 24 HB2 0.03 0.05 0.08 -0.04 1.87 1.98 2abjJ1 LYS 24 HB3 -0.00 -0.12 0.06 -0.04 1.79 1.69 2abjJ1 LYS 24 HG2 -0.05 -0.01 -0.10 -0.04 1.46 1.26 2abjJ1 LYS 24 HG3 -0.00 0.14 -0.40 -0.04 1.46 1.16 2abjJ1 LYS 24 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 2abjJ1 LYS 24 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 2abjJ1 LYS 24 HE2 0.04 0.09 -0.03 -0.04 2.99 3.05 2abjJ1 LYS 24 HE3 0.02 0.01 -0.02 -0.04 2.99 2.97 2abjJ1 ALA 25 H -0.01 0.15 0.14 -0.55 8.40 8.13 2abjJ1 ALA 25 HA 0.04 0.13 0.43 -0.75 4.34 4.19 2abjJ1 ALA 25 HB3 0.00 0.04 0.04 -0.04 1.41 1.46 2abjJ1 LYS 26 H 0.00 0.00 -0.18 -0.55 8.42 7.68 2abjJ1 LYS 26 HA -0.00 0.10 0.43 -0.75 4.32 4.10 2abjJ1 LYS 26 HB2 -0.00 -0.08 0.07 -0.04 1.87 1.82 2abjJ1 LYS 26 HB3 0.01 0.03 -0.06 -0.04 1.79 1.73 2abjJ1 LYS 26 HG2 0.00 0.07 0.01 -0.04 1.46 1.51 2abjJ1 LYS 26 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.44 2abjJ1 LYS 26 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 2abjJ1 LYS 26 HD3 0.01 0.02 -0.05 -0.04 1.68 1.61 2abjJ1 LYS 26 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 2abjJ1 LYS 26 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.93 2abjJ1 ASP 27 H 0.02 0.23 -0.44 -0.55 8.40 7.66 2abjJ1 ASP 27 HA 0.00 0.14 0.51 -0.75 4.63 4.53 2abjJ1 ASP 27 HB2 0.05 0.05 0.15 -0.04 2.71 2.92 2abjJ1 ASP 27 HB3 0.02 -0.00 0.16 -0.04 2.70 2.84 2abjJ1 LEU 28 H -0.01 0.27 -0.45 -0.55 8.37 7.64 2abjJ1 LEU 28 HA -0.06 0.13 0.33 -0.75 4.35 4.00 2abjJ1 LEU 28 HB2 -0.01 0.32 0.18 -0.04 1.64 2.08 2abjJ1 LEU 28 HB3 -0.03 -0.04 0.00 -0.04 1.64 1.53 2abjJ1 LEU 28 HG -0.03 -0.03 -0.16 -0.04 1.64 1.38 2abjJ1 LEU 28 HD13 -0.03 0.00 -0.21 -0.04 0.93 0.66 2abjJ1 LEU 28 HD23 -0.01 -0.03 -0.00 -0.04 0.89 0.81 2abjJ1 ILE 29 H -0.21 0.63 0.38 -0.55 8.25 8.50 2abjJ1 ILE 29 HA -0.11 0.13 0.96 -0.75 4.18 4.41 2abjJ1 ILE 29 HB -0.82 -0.02 0.19 -0.04 1.89 1.21 2abjJ1 ILE 29 HG12 -0.12 -0.01 0.00 -0.04 1.49 1.32 2abjJ1 ILE 29 HG13 -0.20 0.27 -0.05 -0.04 1.21 1.18 2abjJ1 ILE 29 HG23 -0.08 -0.02 -0.09 -0.04 0.93 0.69 2abjJ1 ILE 29 HD13 -0.17 -0.04 -0.00 -0.04 0.88 0.63 2abjJ1 VAL 30 H -0.05 0.21 0.12 -0.55 8.24 7.97 2abjJ1 VAL 30 HA -0.02 0.37 1.15 -0.75 4.13 4.89 2abjJ1 VAL 30 HB -0.05 -0.03 -0.02 -0.04 2.12 1.98 2abjJ1 VAL 30 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.80 2abjJ1 VAL 30 HG23 -0.06 -0.01 -0.17 -0.04 0.95 0.67 2abjJ1 THR 31 H 0.04 0.80 0.32 -0.55 8.28 8.88 2abjJ1 THR 31 HA 0.04 0.15 0.85 -0.75 4.39 4.67 2abjJ1 THR 31 HB 0.08 -0.03 0.29 -0.04 4.32 4.63 2abjJ1 THR 31 HG23 0.05 0.00 -0.02 -0.04 1.22 1.21 2abjJ1 PRO 32 HA 0.23 -0.03 0.43 -0.51 4.44 4.55 2abjJ1 PRO 32 HB2 0.07 0.03 -0.05 -0.04 2.28 2.29 2abjJ1 PRO 32 HB3 0.09 0.04 0.04 -0.04 2.02 2.15 2abjJ1 PRO 32 HG2 0.02 0.02 0.02 -0.04 2.03 2.05 2abjJ1 PRO 32 HG3 -0.02 0.01 -0.03 -0.04 2.03 1.95 2abjJ1 PRO 32 HD2 0.03 0.07 0.17 -0.04 3.68 3.91 2abjJ1 PRO 32 HD3 0.01 0.28 -0.22 -0.04 3.65 3.67 2abjJ1 ALA 33 H 0.64 0.06 0.12 -0.55 8.40 8.67 2abjJ1 ALA 33 HA 0.04 0.06 0.66 -0.75 4.34 4.35 2abjJ1 ALA 33 HB3 -0.09 0.03 0.13 -0.04 1.41 1.43 2abjJ1 THR 34 H 0.03 0.11 0.18 -0.55 8.28 8.05 2abjJ1 THR 34 HA 0.04 0.19 0.67 -0.75 4.39 4.53 2abjJ1 THR 34 HB 0.02 -0.02 0.07 -0.04 4.32 4.35 2abjJ1 THR 34 HG23 0.03 0.03 -0.02 -0.04 1.22 1.21 2abjJ1 ILE 35 H 0.02 0.08 0.01 -0.55 8.25 7.82 2abjJ1 ILE 35 HA 0.03 0.17 0.81 -0.75 4.18 4.43 2abjJ1 ILE 35 HB 0.02 -0.02 0.08 -0.04 1.89 1.92 2abjJ1 ILE 35 HG12 0.01 -0.10 -0.20 -0.04 1.49 1.16 2abjJ1 ILE 35 HG13 0.01 -0.00 -0.03 -0.04 1.21 1.15 2abjJ1 ILE 35 HG23 0.02 0.02 -0.10 -0.04 0.93 0.82 2abjJ1 ILE 35 HD13 0.02 0.08 -0.02 -0.04 0.88 0.92 2abjJ1 LEU 36 H 0.04 0.17 0.07 -0.55 8.37 8.10 2abjJ1 LEU 36 HA 0.09 0.15 0.91 -0.75 4.35 4.74 2abjJ1 LEU 36 HB2 0.05 -0.02 0.03 -0.04 1.64 1.66 2abjJ1 LEU 36 HB3 0.11 0.07 0.02 -0.04 1.64 1.80 2abjJ1 LEU 36 HG 0.07 -0.02 -0.25 -0.04 1.64 1.40 2abjJ1 LEU 36 HD13 0.08 0.00 -0.04 -0.04 0.93 0.94 2abjJ1 LEU 36 HD23 0.16 0.02 -0.10 -0.04 0.89 0.93 2abjJ1 LYS 37 H 0.23 0.11 0.14 -0.55 8.42 8.34 2abjJ1 LYS 37 HA 0.09 0.07 0.61 -0.75 4.32 4.33 2abjJ1 LYS 37 HB2 0.53 -0.02 0.04 -0.04 1.87 2.38 2abjJ1 LYS 37 HB3 0.28 0.12 0.03 -0.04 1.79 2.17 2abjJ1 LYS 37 HG2 0.10 -0.02 -0.02 -0.04 1.46 1.48 2abjJ1 LYS 37 HG3 0.12 -0.03 -0.01 -0.04 1.46 1.49 2abjJ1 LYS 37 HD2 0.14 0.02 0.02 -0.04 1.69 1.83 2abjJ1 LYS 37 HD3 0.05 -0.03 0.00 -0.04 1.68 1.67 2abjJ1 LYS 37 HE2 0.05 -0.12 -0.05 -0.04 2.99 2.82 2abjJ1 LYS 37 HE3 0.10 0.02 -0.08 -0.04 2.99 2.99 2abjJ1 GLU 38 H 0.04 0.08 0.14 -0.55 8.60 8.31 2abjJ1 GLU 38 HA -0.12 0.05 0.62 -0.75 4.29 4.08 2abjJ1 GLU 38 HB2 -0.01 -0.03 0.10 -0.04 2.09 2.11 2abjJ1 GLU 38 HB3 -0.06 0.09 0.05 -0.04 1.99 2.04 2abjJ1 GLU 38 HG2 -0.04 0.02 0.03 -0.04 2.34 2.30 2abjJ1 GLU 38 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.33 2abjJ1 LYS 39 H -0.29 0.06 0.14 -0.55 8.42 7.77 2abjJ1 LYS 39 HA -0.64 0.12 0.49 -0.75 4.32 3.53 2abjJ1 LYS 39 HB2 -0.23 -0.04 0.00 -0.04 1.87 1.56 2abjJ1 LYS 39 HB3 -0.38 0.10 0.07 -0.04 1.79 1.54 2abjJ1 LYS 39 HG2 -0.46 -0.10 0.08 -0.04 1.46 0.95 2abjJ1 LYS 39 HG3 -0.38 0.07 -0.00 -0.04 1.46 1.10 2abjJ1 LYS 39 HD2 -1.84 0.04 -0.07 -0.04 1.69 -0.22 2abjJ1 LYS 39 HD3 -1.85 0.03 -0.13 -0.04 1.68 -0.31 2abjJ1 LYS 39 HE2 -0.53 0.13 -0.31 -0.04 2.99 2.24 2abjJ1 LYS 39 HE3 -1.58 -0.10 -0.25 -0.04 2.99 1.02 2abjJ1 PRO 40 HA 0.01 0.09 0.58 -0.51 4.44 4.60 2abjJ1 PRO 40 HB2 0.03 0.09 -0.08 -0.04 2.28 2.28 2abjJ1 PRO 40 HB3 0.07 0.02 0.05 -0.04 2.02 2.12 2abjJ1 PRO 40 HG2 0.09 0.03 -0.13 -0.04 2.03 1.98 2abjJ1 PRO 40 HG3 0.17 0.04 0.01 -0.04 2.03 2.20 2abjJ1 PRO 40 HD2 0.07 0.10 0.15 -0.04 3.68 3.96 2abjJ1 PRO 40 HD3 0.35 0.16 0.16 -0.04 3.65 4.28 2abjJ1 ASP 41 H -0.00 0.11 0.09 -0.55 8.40 8.05 2abjJ1 ASP 41 HA -0.00 0.16 0.55 -0.75 4.63 4.57 2abjJ1 ASP 41 HB2 -0.01 0.06 0.13 -0.04 2.71 2.85 2abjJ1 ASP 41 HB3 -0.01 -0.04 0.11 -0.04 2.70 2.72 2abjJ1 PRO 42 HA 0.02 0.13 0.32 -0.51 4.44 4.40 2abjJ1 PRO 42 HB2 0.04 -0.01 -0.10 -0.04 2.28 2.16 2abjJ1 PRO 42 HB3 0.05 0.04 0.01 -0.04 2.02 2.09 2abjJ1 PRO 42 HG2 0.03 -0.02 0.03 -0.04 2.03 2.03 2abjJ1 PRO 42 HG3 0.06 0.10 0.02 -0.04 2.03 2.16 2abjJ1 PRO 42 HD2 0.01 0.02 0.24 -0.04 3.68 3.91 2abjJ1 PRO 42 HD3 0.02 0.33 0.21 -0.04 3.65 4.17 2abjJ1 ASN 43 H 0.00 0.06 -0.39 -0.55 8.53 7.65 2abjJ1 ASN 43 HA -0.02 0.18 0.61 -0.75 4.76 4.77 2abjJ1 ASN 43 HB2 -0.01 -0.00 -0.03 -0.04 2.88 2.80 2abjJ1 ASN 43 HB3 -0.01 0.02 0.11 -0.04 2.79 2.87 2abjJ1 ASN 43 HD21 0.01 0.02 -0.00 -0.04 7.03 7.02 2abjJ1 ASN 43 HD22 0.00 0.00 -0.00 -0.04 7.74 7.70 2abjJ1 ASN 44 H -0.01 0.37 -0.48 -0.55 8.53 7.87 2abjJ1 ASN 44 HA -0.03 0.22 0.77 -0.75 4.76 4.96 2abjJ1 ASN 44 HB2 -0.01 -0.03 0.12 -0.04 2.88 2.92 2abjJ1 ASN 44 HB3 -0.02 -0.00 0.14 -0.04 2.79 2.87 2abjJ1 ASN 44 HD21 -0.01 -0.00 -0.07 -0.04 7.03 6.91 2abjJ1 ASN 44 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 2abjJ1 LEU 45 H -0.05 0.22 -0.23 -0.55 8.37 7.77 2abjJ1 LEU 45 HA -0.04 0.13 0.79 -0.75 4.35 4.48 2abjJ1 LEU 45 HB2 -0.05 -0.02 -0.02 -0.04 1.64 1.51 2abjJ1 LEU 45 HB3 -0.04 0.05 -0.18 -0.04 1.64 1.42 2abjJ1 LEU 45 HG -0.00 0.08 -0.22 -0.04 1.64 1.45 2abjJ1 LEU 45 HD13 0.01 0.01 -0.29 -0.04 0.93 0.62 2abjJ1 LEU 45 HD23 0.01 0.04 -0.19 -0.04 0.89 0.71 2abjJ1 VAL 46 H -0.06 0.20 0.13 -0.55 8.24 7.96 2abjJ1 VAL 46 HA -0.06 0.15 0.82 -0.75 4.13 4.28 2abjJ1 VAL 46 HB -0.05 -0.03 0.09 -0.04 2.12 2.09 2abjJ1 VAL 46 HG13 -0.01 0.03 -0.09 -0.04 0.97 0.86 2abjJ1 VAL 46 HG23 -0.04 0.02 -0.09 -0.04 0.95 0.80 2abjJ1 PHE 47 H 0.04 0.15 0.07 -0.55 8.34 8.06 2abjJ1 PHE 47 HA -0.13 0.04 0.31 -0.75 4.62 4.09 2abjJ1 PHE 47 HB2 -0.06 0.05 0.09 -0.04 3.15 3.19 2abjJ1 PHE 47 HB3 -0.04 -0.01 0.10 -0.04 3.06 3.07 2abjJ1 PHE 47 HD2 -0.10 0.02 -0.11 -0.04 7.28 7.05 2abjJ1 PHE 47 HE2 -0.68 -0.01 -0.08 -0.04 7.38 6.57 2abjJ1 PHE 47 HZ -0.75 -0.01 -0.06 -0.04 7.32 6.45 2abjJ1 GLY 48 H -0.73 0.21 0.17 -0.55 8.43 7.53 2abjJ1 GLY 48 HA2 -0.78 0.02 0.26 -0.51 4.01 3.01 2abjJ1 GLY 48 HA3 -0.77 0.02 0.18 -0.51 4.01 2.94 2abjJ1 THR 49 H -0.35 0.21 -0.08 -0.55 8.28 7.50 2abjJ1 THR 49 HA -0.17 0.19 0.91 -0.75 4.39 4.56 2abjJ1 THR 49 HB -0.06 -0.05 0.04 -0.04 4.32 4.20 2abjJ1 THR 49 HG23 -0.06 0.05 -0.22 -0.04 1.22 0.95 2abjJ1 VAL 50 H -0.36 0.10 0.16 -0.55 8.24 7.58 2abjJ1 VAL 50 HA -0.15 0.22 1.09 -0.75 4.13 4.54 2abjJ1 VAL 50 HB 0.02 0.05 0.14 -0.04 2.12 2.28 2abjJ1 VAL 50 HG13 -0.04 0.00 -0.04 -0.04 0.97 0.85 2abjJ1 VAL 50 HG23 0.02 0.01 -0.03 -0.04 0.95 0.92 2abjJ1 PHE 51 H 0.01 0.19 0.19 -0.55 8.34 8.17 2abjJ1 PHE 51 HA -0.23 0.32 1.13 -0.75 4.62 5.08 2abjJ1 PHE 51 HB2 -0.16 -0.01 0.06 -0.04 3.15 3.00 2abjJ1 PHE 51 HB3 -0.19 -0.01 0.12 -0.04 3.06 2.94 2abjJ1 PHE 51 HD2 -0.09 0.02 -0.10 -0.04 7.28 7.06 2abjJ1 PHE 51 HE2 -0.06 -0.02 -0.12 -0.04 7.38 7.14 2abjJ1 PHE 51 HZ -0.07 0.05 -0.07 -0.04 7.32 7.18 2abjJ1 THR 52 H -0.35 0.32 0.25 -0.55 8.28 7.96 2abjJ1 THR 52 HA -2.56 0.13 0.44 -0.75 4.39 1.64 2abjJ1 THR 52 HB -1.70 -0.12 0.23 -0.04 4.32 2.68 2abjJ1 THR 52 HG23 -0.59 0.06 -0.09 -0.04 1.22 0.56 2abjJ1 ASP 53 H -0.57 0.11 0.20 -0.55 8.40 7.59 2abjJ1 ASP 53 HA -0.17 0.14 0.54 -0.75 4.63 4.39 2abjJ1 ASP 53 HB2 0.08 0.00 0.16 -0.04 2.71 2.91 2abjJ1 ASP 53 HB3 -0.43 -0.01 0.09 -0.04 2.70 2.32 2abjJ1 HIS 54 H -0.11 0.06 -0.00 -0.55 8.41 7.82 2abjJ1 HIS 54 HA -0.04 0.21 0.98 -0.75 4.63 5.02 2abjJ1 HIS 54 HB2 -0.02 -0.03 -0.06 -0.04 3.26 3.11 2abjJ1 HIS 54 HB3 -0.01 0.07 -0.04 -0.04 3.20 3.17 2abjJ1 HIS 54 HD2 0.01 0.12 -0.40 -0.04 6.97 6.65 2abjJ1 HIS 54 HE1 0.09 0.07 -0.03 -0.04 7.75 7.85 2abjJ1 MET 55 H 0.08 0.77 0.32 -0.55 8.47 9.09 2abjJ1 MET 55 HA 0.01 0.17 0.83 -0.75 4.52 4.78 2abjJ1 MET 55 HB2 0.01 0.09 0.13 -0.04 2.15 2.35 2abjJ1 MET 55 HB3 -0.05 -0.05 -0.11 -0.04 2.03 1.79 2abjJ1 MET 55 HG2 -0.02 0.15 -0.23 -0.04 2.63 2.49 2abjJ1 MET 55 HG3 -0.01 -0.03 -0.36 -0.04 2.56 2.12 2abjJ1 MET 55 HE3 -0.18 -0.00 -0.07 -0.04 2.10 1.81 2abjJ1 LEU 56 H 0.02 0.34 0.33 -0.55 8.37 8.51 2abjJ1 LEU 56 HA 0.01 0.39 1.15 -0.75 4.35 5.14 2abjJ1 LEU 56 HB2 -0.03 -0.00 0.03 -0.04 1.64 1.60 2abjJ1 LEU 56 HB3 -0.04 -0.13 0.11 -0.04 1.64 1.54 2abjJ1 LEU 56 HG -0.12 0.05 -0.25 -0.04 1.64 1.28 2abjJ1 LEU 56 HD13 -0.06 0.05 -0.19 -0.04 0.93 0.69 2abjJ1 LEU 56 HD23 -0.14 -0.03 -0.24 -0.04 0.89 0.44 2abjJ1 THR 57 H 0.02 0.76 0.40 -0.55 8.28 8.91 2abjJ1 THR 57 HA 0.05 0.22 0.88 -0.75 4.39 4.79 2abjJ1 THR 57 HB 0.01 -0.03 0.02 -0.04 4.32 4.28 2abjJ1 THR 57 HG23 -0.02 -0.00 -0.19 -0.04 1.22 0.97 2abjJ1 VAL 58 H 0.02 0.76 0.31 -0.55 8.24 8.78 2abjJ1 VAL 58 HA 0.05 0.17 0.69 -0.75 4.13 4.29 2abjJ1 VAL 58 HB -0.21 -0.08 0.05 -0.04 2.12 1.85 2abjJ1 VAL 58 HG13 -0.14 0.01 -0.14 -0.04 0.97 0.67 2abjJ1 VAL 58 HG23 -0.79 0.00 -0.23 -0.04 0.95 -0.11 2abjJ1 GLU 59 H 0.17 0.18 0.09 -0.55 8.60 8.50 2abjJ1 GLU 59 HA 0.19 0.21 0.91 -0.75 4.29 4.85 2abjJ1 GLU 59 HB2 0.11 -0.04 0.10 -0.04 2.09 2.22 2abjJ1 GLU 59 HB3 0.08 0.04 0.07 -0.04 1.99 2.14 2abjJ1 GLU 59 HG2 0.04 -0.05 -0.02 -0.04 2.34 2.27 2abjJ1 GLU 59 HG3 0.01 0.01 0.02 -0.04 2.34 2.35 2abjJ1 TRP 60 H 0.19 0.57 0.40 -0.55 7.97 8.59 2abjJ1 TRP 60 HA -0.19 0.30 0.70 -0.75 4.62 4.68 2abjJ1 TRP 60 HB2 -1.63 0.02 -0.21 -0.04 3.23 1.36 2abjJ1 TRP 60 HB3 -0.51 -0.09 -0.05 -0.04 3.23 2.55 2abjJ1 TRP 60 HD1 -1.82 -0.02 -0.28 -0.04 7.22 5.05 2abjJ1 TRP 60 HE1 -0.29 0.05 -0.09 -0.04 10.20 9.83 2abjJ1 TRP 60 HE3 -0.17 -0.21 -0.50 -0.04 7.59 6.66 2abjJ1 TRP 60 HZ2 -0.10 0.03 -0.10 -0.04 7.44 7.23 2abjJ1 TRP 60 HZ3 -0.10 -0.10 -0.58 -0.04 7.13 6.31 2abjJ1 TRP 60 HH2 -0.08 0.08 -0.05 -0.04 7.19 7.09 2abjJ1 SER 61 H -0.95 0.63 0.21 -0.55 8.46 7.80 2abjJ1 SER 61 HA -0.67 0.29 0.70 -0.75 4.49 4.06 2abjJ1 SER 61 HB2 -0.29 0.00 0.27 -0.04 3.95 3.90 2abjJ1 SER 61 HB3 -0.17 0.07 0.05 -0.04 3.93 3.84 2abjJ1 SER 62 H -0.76 0.54 0.28 -0.55 8.46 7.97 2abjJ1 SER 62 HA -0.79 0.14 0.56 -0.75 4.49 3.65 2abjJ1 SER 62 HB2 -0.10 0.04 0.10 -0.04 3.95 3.95 2abjJ1 SER 62 HB3 -0.08 0.05 0.18 -0.04 3.93 4.04 2abjJ1 GLU 63 H -0.45 0.01 -0.12 -0.55 8.60 7.50 2abjJ1 GLU 63 HA -0.38 0.13 0.45 -0.75 4.29 3.74 2abjJ1 GLU 63 HB2 -0.40 -0.03 0.11 -0.04 2.09 1.72 2abjJ1 GLU 63 HB3 -0.72 -0.05 0.10 -0.04 1.99 1.27 2abjJ1 GLU 63 HG2 -1.68 0.03 -0.14 -0.04 2.34 0.51 2abjJ1 GLU 63 HG3 -0.54 0.03 0.04 -0.04 2.34 1.83 2abjJ1 PHE 64 H -0.32 -0.04 -0.10 -0.55 8.34 7.33 2abjJ1 PHE 64 HA -0.09 0.24 0.80 -0.75 4.62 4.81 2abjJ1 PHE 64 HB2 -0.14 0.00 -0.04 -0.04 3.15 2.93 2abjJ1 PHE 64 HB3 -0.06 0.02 0.04 -0.04 3.06 3.02 2abjJ1 PHE 64 HD2 -0.08 0.02 -0.03 -0.04 7.28 7.15 2abjJ1 PHE 64 HE2 -0.05 -0.01 -0.03 -0.04 7.38 7.25 2abjJ1 PHE 64 HZ -0.04 -0.01 -0.03 -0.04 7.32 7.20 2abjJ1 GLY 65 H -0.46 0.24 -0.12 -0.55 8.43 7.55 2abjJ1 GLY 65 HA2 -0.44 0.08 0.33 -0.51 4.01 3.46 2abjJ1 GLY 65 HA3 0.04 0.03 0.57 -0.51 4.01 4.14 2abjJ1 TRP 66 H 0.47 0.42 0.18 -0.55 7.97 8.50 2abjJ1 TRP 66 HA 0.39 0.08 0.62 -0.75 4.62 4.96 2abjJ1 TRP 66 HB2 0.31 -0.02 -0.21 -0.04 3.23 3.27 2abjJ1 TRP 66 HB3 0.40 0.07 -0.10 -0.04 3.23 3.56 2abjJ1 TRP 66 HD1 0.34 0.10 -0.48 -0.04 7.22 7.13 2abjJ1 TRP 66 HE1 0.20 0.66 0.05 -0.04 10.20 11.06 2abjJ1 TRP 66 HE3 0.26 0.17 -0.18 -0.04 7.59 7.79 2abjJ1 TRP 66 HZ2 0.26 0.19 -0.38 -0.04 7.44 7.46 2abjJ1 TRP 66 HZ3 -0.05 0.05 -0.24 -0.04 7.13 6.85 2abjJ1 TRP 66 HH2 -0.36 -0.02 -0.18 -0.04 7.19 6.58 2abjJ1 GLU 67 H 0.39 0.65 0.31 -0.55 8.60 9.41 2abjJ1 GLU 67 HA 0.18 0.08 0.60 -0.75 4.29 4.39 2abjJ1 GLU 67 HB2 0.16 0.02 0.10 -0.04 2.09 2.33 2abjJ1 GLU 67 HB3 0.19 -0.01 0.08 -0.04 1.99 2.21 2abjJ1 GLU 67 HG2 0.08 -0.02 0.06 -0.04 2.34 2.42 2abjJ1 GLU 67 HG3 0.11 -0.11 0.16 -0.04 2.34 2.47 2abjJ1 LYS 68 H 0.15 0.08 0.15 -0.55 8.42 8.24 2abjJ1 LYS 68 HA 0.14 0.02 0.60 -0.75 4.32 4.33 2abjJ1 LYS 68 HB2 0.07 -0.06 0.12 -0.04 1.87 1.95 2abjJ1 LYS 68 HB3 -0.02 0.26 0.02 -0.04 1.79 2.01 2abjJ1 LYS 68 HG2 0.06 -0.05 0.08 -0.04 1.46 1.51 2abjJ1 LYS 68 HG3 0.07 -0.06 0.08 -0.04 1.46 1.51 2abjJ1 LYS 68 HD2 -0.01 -0.00 0.05 -0.04 1.69 1.69 2abjJ1 LYS 68 HD3 -0.00 0.14 0.09 -0.04 1.68 1.87 2abjJ1 LYS 68 HE2 0.03 -0.04 0.03 -0.04 2.99 2.97 2abjJ1 LYS 68 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 2abjJ1 PRO 69 HA 0.01 0.19 0.66 -0.51 4.44 4.80 2abjJ1 PRO 69 HB2 -0.06 0.02 -0.11 -0.04 2.28 2.08 2abjJ1 PRO 69 HB3 -0.25 -0.02 -0.02 -0.04 2.02 1.69 2abjJ1 PRO 69 HG2 0.03 0.01 -0.05 -0.04 2.03 1.98 2abjJ1 PRO 69 HG3 0.20 -0.09 -0.18 -0.04 2.03 1.91 2abjJ1 PRO 69 HD2 0.04 0.13 -0.02 -0.04 3.68 3.80 2abjJ1 PRO 69 HD3 0.16 0.01 0.24 -0.04 3.65 4.01 2abjJ1 HIS 70 H 0.11 0.70 0.42 -0.55 8.41 9.10 2abjJ1 HIS 70 HA -0.01 0.27 1.12 -0.75 4.63 5.26 2abjJ1 HIS 70 HB2 -0.01 -0.04 0.19 -0.04 3.26 3.36 2abjJ1 HIS 70 HB3 -0.00 0.04 -0.03 -0.04 3.20 3.17 2abjJ1 HIS 70 HD2 0.01 0.24 -0.09 -0.04 6.97 7.09 2abjJ1 HIS 70 HE1 0.00 -0.04 -0.03 -0.04 7.75 7.64 2abjJ1 ILE 71 H -0.00 0.40 0.17 -0.55 8.25 8.27 2abjJ1 ILE 71 HA 0.03 0.32 0.99 -0.75 4.18 4.76 2abjJ1 ILE 71 HB -0.04 -0.06 0.07 -0.04 1.89 1.82 2abjJ1 ILE 71 HG12 -0.02 0.01 -0.06 -0.04 1.49 1.38 2abjJ1 ILE 71 HG13 -0.02 -0.08 -0.22 -0.04 1.21 0.86 2abjJ1 ILE 71 HG23 -0.05 0.01 -0.18 -0.04 0.93 0.67 2abjJ1 ILE 71 HD13 -0.03 0.02 -0.21 -0.04 0.88 0.61 2abjJ1 LYS 72 H 0.08 0.65 0.30 -0.55 8.42 8.89 2abjJ1 LYS 72 HA 0.13 0.29 0.82 -0.75 4.32 4.81 2abjJ1 LYS 72 HB2 0.05 0.06 0.12 -0.04 1.87 2.07 2abjJ1 LYS 72 HB3 0.10 -0.01 -0.20 -0.04 1.79 1.63 2abjJ1 LYS 72 HG2 0.04 -0.04 -0.18 -0.04 1.46 1.24 2abjJ1 LYS 72 HG3 0.01 0.16 -0.21 -0.04 1.46 1.38 2abjJ1 LYS 72 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.59 2abjJ1 LYS 72 HD3 -0.01 -0.05 -0.10 -0.04 1.68 1.47 2abjJ1 LYS 72 HE2 -0.05 -0.04 -0.11 -0.04 2.99 2.75 2abjJ1 LYS 72 HE3 -0.06 0.08 -0.09 -0.04 2.99 2.88 2abjJ1 PRO 73 HA -0.16 0.14 0.63 -0.51 4.44 4.55 2abjJ1 PRO 73 HB2 -0.04 0.02 0.03 -0.04 2.28 2.25 2abjJ1 PRO 73 HB3 -0.08 0.02 0.19 -0.04 2.02 2.11 2abjJ1 PRO 73 HG2 0.02 -0.02 0.06 -0.04 2.03 2.04 2abjJ1 PRO 73 HG3 0.04 -0.03 -0.02 -0.04 2.03 1.97 2abjJ1 PRO 73 HD2 0.04 0.02 0.18 -0.04 3.68 3.88 2abjJ1 PRO 73 HD3 0.11 0.52 0.25 -0.04 3.65 4.49 2abjJ1 LEU 74 H -0.14 0.66 0.37 -0.55 8.37 8.70 2abjJ1 LEU 74 HA -0.10 -0.03 0.42 -0.75 4.35 3.89 2abjJ1 LEU 74 HB2 -0.13 0.01 -0.18 -0.04 1.64 1.30 2abjJ1 LEU 74 HB3 -0.13 0.04 0.08 -0.04 1.64 1.59 2abjJ1 LEU 74 HG -0.16 -0.02 -0.29 -0.04 1.64 1.12 2abjJ1 LEU 74 HD13 -0.24 -0.02 -0.05 -0.04 0.93 0.58 2abjJ1 LEU 74 HD23 -0.12 0.01 -0.08 -0.04 0.89 0.66 2abjJ1 GLN 75 H -0.13 0.25 0.19 -0.55 8.47 8.24 2abjJ1 GLN 75 HA -0.09 0.04 0.55 -0.75 4.36 4.10 2abjJ1 GLN 75 HB2 -0.07 -0.07 0.07 -0.04 2.15 2.04 2abjJ1 GLN 75 HB3 -0.06 0.10 -0.18 -0.04 2.02 1.83 2abjJ1 GLN 75 HG2 -0.08 0.03 -0.05 -0.04 2.40 2.26 2abjJ1 GLN 75 HG3 -0.09 0.08 -0.16 -0.04 2.39 2.17 2abjJ1 GLN 75 HE21 -0.02 -0.11 -0.04 -0.04 6.97 6.76 2abjJ1 GLN 75 HE22 -0.04 0.41 -0.10 -0.04 7.69 7.92 2abjJ1 ASN 76 H -0.09 0.08 0.09 -0.55 8.53 8.07 2abjJ1 ASN 76 HA -0.15 0.05 0.54 -0.75 4.76 4.45 2abjJ1 ASN 76 HB2 -0.08 -0.03 0.05 -0.04 2.88 2.78 2abjJ1 ASN 76 HB3 -0.09 0.11 -0.04 -0.04 2.79 2.73 2abjJ1 ASN 76 HD21 -0.06 0.00 0.01 -0.04 7.03 6.94 2abjJ1 ASN 76 HD22 -0.06 0.00 -0.00 -0.04 7.74 7.64 2abjJ1 LEU 77 H -0.16 0.11 0.14 -0.55 8.37 7.91 2abjJ1 LEU 77 HA -0.14 0.14 0.74 -0.75 4.35 4.34 2abjJ1 LEU 77 HB2 -0.16 -0.03 0.03 -0.04 1.64 1.44 2abjJ1 LEU 77 HB3 -0.16 0.01 -0.07 -0.04 1.64 1.39 2abjJ1 LEU 77 HG -0.37 -0.00 0.00 -0.04 1.64 1.23 2abjJ1 LEU 77 HD13 -0.70 -0.00 -0.06 -0.04 0.93 0.12 2abjJ1 LEU 77 HD23 -0.43 0.03 -0.12 -0.04 0.89 0.34 2abjJ1 SER 78 H -0.07 0.20 0.05 -0.55 8.46 8.10 2abjJ1 SER 78 HA -0.04 0.13 0.75 -0.75 4.49 4.57 2abjJ1 SER 78 HB2 -0.04 0.04 0.01 -0.04 3.95 3.91 2abjJ1 SER 78 HB3 -0.03 -0.01 0.15 -0.04 3.93 3.99 2abjJ1 LEU 79 H -0.02 0.28 0.03 -0.55 8.37 8.11 2abjJ1 LEU 79 HA 0.03 0.13 0.89 -0.75 4.35 4.65 2abjJ1 LEU 79 HB2 -0.00 0.02 -0.04 -0.04 1.64 1.57 2abjJ1 LEU 79 HB3 0.04 0.13 -0.12 -0.04 1.64 1.65 2abjJ1 LEU 79 HG 0.05 -0.00 -0.08 -0.04 1.64 1.57 2abjJ1 LEU 79 HD13 -0.01 -0.02 -0.32 -0.04 0.93 0.54 2abjJ1 LEU 79 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 2abjJ1 HIS 80 H 0.14 0.14 0.12 -0.55 8.41 8.26 2abjJ1 HIS 80 HA 0.01 0.11 0.55 -0.75 4.63 4.55 2abjJ1 HIS 80 HB2 0.01 0.04 0.16 -0.04 3.26 3.44 2abjJ1 HIS 80 HB3 0.02 0.00 0.08 -0.04 3.20 3.26 2abjJ1 HIS 80 HD2 0.00 0.01 0.05 -0.04 6.97 6.99 2abjJ1 HIS 80 HE1 -0.00 0.07 0.03 -0.04 7.75 7.80 2abjJ1 PRO 81 HA 0.04 0.13 0.37 -0.51 4.44 4.47 2abjJ1 PRO 81 HB2 0.01 0.04 0.03 -0.04 2.28 2.33 2abjJ1 PRO 81 HB3 -0.04 0.04 0.13 -0.04 2.02 2.11 2abjJ1 PRO 81 HG2 -0.22 0.02 0.06 -0.04 2.03 1.85 2abjJ1 PRO 81 HG3 -0.17 0.04 0.09 -0.04 2.03 1.95 2abjJ1 PRO 81 HD2 -1.10 0.03 0.24 -0.04 3.68 2.82 2abjJ1 PRO 81 HD3 -0.25 0.19 0.25 -0.04 3.65 3.79 2abjJ1 GLY 82 H 0.66 -0.00 -0.45 -0.55 8.43 8.10 2abjJ1 GLY 82 HA2 0.02 0.10 0.50 -0.51 4.01 4.12 2abjJ1 GLY 82 HA3 0.13 0.18 0.24 -0.51 4.01 4.04 2abjJ1 SER 83 H 0.20 0.41 -0.39 -0.55 8.46 8.13 2abjJ1 SER 83 HA 0.08 0.10 0.01 -0.75 4.49 3.93 2abjJ1 SER 83 HB2 0.10 0.01 0.04 -0.04 3.95 4.06 2abjJ1 SER 83 HB3 0.09 0.01 0.08 -0.04 3.93 4.07 2abjJ1 SER 84 H 0.07 0.09 0.06 -0.55 8.46 8.14 2abjJ1 SER 84 HA 0.04 0.13 0.31 -0.75 4.49 4.21 2abjJ1 SER 84 HB2 0.20 -0.02 0.14 -0.04 3.95 4.23 2abjJ1 SER 84 HB3 0.13 0.20 0.18 -0.04 3.93 4.40 2abjJ1 ALA 85 H 0.08 0.50 -0.13 -0.55 8.40 8.30 2abjJ1 ALA 85 HA 0.07 -0.15 0.55 -0.75 4.34 4.06 2abjJ1 ALA 85 HB3 0.08 -0.00 0.10 -0.04 1.41 1.55 2abjJ1 LEU 86 H 0.06 0.61 -0.27 -0.55 8.37 8.22 2abjJ1 LEU 86 HA -0.05 0.10 0.65 -0.75 4.35 4.30 2abjJ1 LEU 86 HB2 -0.10 0.21 -0.03 -0.04 1.64 1.68 2abjJ1 LEU 86 HB3 -0.17 -0.04 0.06 -0.04 1.64 1.45 2abjJ1 LEU 86 HG 0.03 -0.07 -0.07 -0.04 1.64 1.49 2abjJ1 LEU 86 HD13 0.00 0.01 -0.05 -0.04 0.93 0.86 2abjJ1 LEU 86 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 2abjJ1 HIS 87 H -0.01 0.10 -0.16 -0.55 8.41 7.80 2abjJ1 HIS 87 HA -0.20 0.20 0.91 -0.75 4.63 4.79 2abjJ1 HIS 87 HB2 -0.85 0.01 0.06 -0.04 3.26 2.44 2abjJ1 HIS 87 HB3 -0.89 -0.03 0.00 -0.04 3.20 2.24 2abjJ1 HIS 87 HD2 -0.10 0.27 -0.40 -0.04 6.97 6.69 2abjJ1 HIS 87 HE1 -0.04 -0.08 -0.04 -0.04 7.75 7.55 2abjJ1 TYR 88 H -0.03 0.55 0.20 -0.55 8.29 8.45 2abjJ1 TYR 88 HA 0.07 0.20 0.82 -0.75 4.56 4.90 2abjJ1 TYR 88 HB2 0.05 0.01 0.10 -0.04 3.06 3.18 2abjJ1 TYR 88 HB3 0.04 -0.01 0.15 -0.04 2.98 3.12 2abjJ1 TYR 88 HD2 0.05 0.04 -0.05 -0.04 7.15 7.15 2abjJ1 TYR 88 HE2 0.02 0.07 -0.17 -0.04 6.85 6.73 2abjJ1 ALA 89 H 0.07 0.17 -0.25 -0.55 8.40 7.84 2abjJ1 ALA 89 HA 0.07 0.17 0.29 -0.75 4.34 4.13 2abjJ1 ALA 89 HB3 0.09 -0.00 -0.02 -0.04 1.41 1.43 2abjJ1 VAL 90 H 0.09 0.18 -0.25 -0.55 8.24 7.71 2abjJ1 VAL 90 HA 0.02 0.18 0.66 -0.75 4.13 4.25 2abjJ1 VAL 90 HB 0.06 -0.21 -0.02 -0.04 2.12 1.91 2abjJ1 VAL 90 HG13 -0.03 0.02 0.02 -0.04 0.97 0.94 2abjJ1 VAL 90 HG23 0.11 0.04 -0.07 -0.04 0.95 0.99 2abjJ1 GLU 91 H 0.02 0.42 0.31 -0.55 8.60 8.81 2abjJ1 GLU 91 HA 0.02 0.35 0.92 -0.75 4.29 4.83 2abjJ1 GLU 91 HB2 0.11 0.03 0.07 -0.04 2.09 2.26 2abjJ1 GLU 91 HB3 0.08 0.04 -0.22 -0.04 1.99 1.85 2abjJ1 GLU 91 HG2 0.09 0.08 -0.27 -0.04 2.34 2.19 2abjJ1 GLU 91 HG3 0.13 -0.21 -0.10 -0.04 2.34 2.12 2abjJ1 LEU 92 H 0.10 0.59 0.45 -0.55 8.37 8.97 2abjJ1 LEU 92 HA 0.14 0.01 0.65 -0.75 4.35 4.39 2abjJ1 LEU 92 HB2 -0.01 0.12 0.12 -0.04 1.64 1.83 2abjJ1 LEU 92 HB3 0.01 0.05 0.03 -0.04 1.64 1.69 2abjJ1 LEU 92 HG 0.05 -0.06 -0.19 -0.04 1.64 1.40 2abjJ1 LEU 92 HD13 -0.03 0.02 -0.19 -0.04 0.93 0.69 2abjJ1 LEU 92 HD23 0.21 -0.01 -0.23 -0.04 0.89 0.82 2abjJ1 PHE 93 H -0.19 0.61 0.38 -0.55 8.34 8.58 2abjJ1 PHE 93 HA -0.03 0.23 0.97 -0.75 4.62 5.04 2abjJ1 PHE 93 HB2 -0.03 0.13 0.20 -0.04 3.15 3.41 2abjJ1 PHE 93 HB3 -0.03 -0.05 -0.09 -0.04 3.06 2.85 2abjJ1 PHE 93 HD2 -0.00 0.02 -0.19 -0.04 7.28 7.07 2abjJ1 PHE 93 HE2 -0.23 -0.04 -0.18 -0.04 7.38 6.89 2abjJ1 PHE 93 HZ -1.08 -0.02 -0.09 -0.04 7.32 6.08 2abjJ1 GLU 94 H 0.13 0.66 0.38 -0.55 8.60 9.22 2abjJ1 GLU 94 HA -0.08 0.11 0.64 -0.75 4.29 4.20 2abjJ1 GLU 94 HB2 -0.01 0.02 0.06 -0.04 2.09 2.12 2abjJ1 GLU 94 HB3 -0.01 -0.07 0.07 -0.04 1.99 1.94 2abjJ1 GLU 94 HG2 -0.02 0.06 -0.10 -0.04 2.34 2.24 2abjJ1 GLU 94 HG3 0.01 0.03 0.01 -0.04 2.34 2.35 2abjJ1 GLY 95 H 0.03 0.17 0.16 -0.55 8.43 8.25 2abjJ1 GLY 95 HA2 -0.25 0.42 0.85 -0.51 4.01 4.52 2abjJ1 GLY 95 HA3 0.24 -0.05 0.41 -0.51 4.01 4.11 2abjJ1 LEU 96 H -0.33 0.63 0.38 -0.55 8.37 8.51 2abjJ1 LEU 96 HA 0.05 0.08 0.59 -0.75 4.35 4.32 2abjJ1 LEU 96 HB2 0.04 -0.02 0.24 -0.04 1.64 1.86 2abjJ1 LEU 96 HB3 0.03 0.04 0.17 -0.04 1.64 1.83 2abjJ1 LEU 96 HG -0.01 -0.06 -0.04 -0.04 1.64 1.49 2abjJ1 LEU 96 HD13 -0.09 -0.01 -0.11 -0.04 0.93 0.68 2abjJ1 LEU 96 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 2abjJ1 LYS 97 H 0.07 0.18 0.27 -0.55 8.42 8.38 2abjJ1 LYS 97 HA -0.16 0.35 1.21 -0.75 4.32 4.97 2abjJ1 LYS 97 HB2 -0.20 -0.06 -0.01 -0.04 1.87 1.56 2abjJ1 LYS 97 HB3 -0.75 0.12 -0.07 -0.04 1.79 1.05 2abjJ1 LYS 97 HG2 0.11 0.04 -0.23 -0.04 1.46 1.34 2abjJ1 LYS 97 HG3 0.15 -0.20 -0.48 -0.04 1.46 0.89 2abjJ1 LYS 97 HD2 0.20 0.02 -0.11 -0.04 1.69 1.76 2abjJ1 LYS 97 HD3 -0.08 0.04 -0.16 -0.04 1.68 1.44 2abjJ1 LYS 97 HE2 0.24 -0.04 -0.15 -0.04 2.99 3.00 2abjJ1 LYS 97 HE3 0.32 -0.18 -0.28 -0.04 2.99 2.81 2abjJ1 ALA 98 H -0.25 0.63 0.39 -0.55 8.40 8.62 2abjJ1 ALA 98 HA -0.05 0.32 1.02 -0.75 4.34 4.87 2abjJ1 ALA 98 HB3 -0.06 -0.02 0.05 -0.04 1.41 1.34 2abjJ1 PHE 99 H 0.12 0.59 0.36 -0.55 8.34 8.86 2abjJ1 PHE 99 HA -0.12 0.18 1.01 -0.75 4.62 4.94 2abjJ1 PHE 99 HB2 -0.25 0.14 0.09 -0.04 3.15 3.09 2abjJ1 PHE 99 HB3 -0.82 0.07 -0.17 -0.04 3.06 2.10 2abjJ1 PHE 99 HD2 -0.41 0.13 -0.14 -0.04 7.28 6.82 2abjJ1 PHE 99 HE2 -0.01 -0.02 -0.12 -0.04 7.38 7.19 2abjJ1 PHE 99 HZ -0.09 -0.03 -0.10 -0.04 7.32 7.05 2abjJ1 ARG 100 H 0.10 0.29 0.14 -0.55 8.46 8.43 2abjJ1 ARG 100 HA 0.04 0.03 0.67 -0.75 4.34 4.33 2abjJ1 ARG 100 HB2 -0.11 -0.01 -0.05 -0.04 1.90 1.70 2abjJ1 ARG 100 HB3 -0.00 0.19 0.16 -0.04 1.80 2.11 2abjJ1 ARG 100 HG2 0.01 0.05 -0.23 -0.04 1.67 1.45 2abjJ1 ARG 100 HG3 -0.05 -0.09 -0.21 -0.04 1.67 1.29 2abjJ1 ARG 100 HD2 -0.63 0.07 -0.09 -0.04 3.22 2.53 2abjJ1 ARG 100 HD3 -0.27 -0.08 -0.05 -0.04 3.22 2.77 2abjJ1 GLY 101 H 0.09 0.67 0.14 -0.55 8.43 8.78 2abjJ1 GLY 101 HA2 0.24 0.10 0.27 -0.51 4.01 4.11 2abjJ1 GLY 101 HA3 0.12 -0.02 0.31 -0.51 4.01 3.90 2abjJ1 VAL 102 H 0.13 0.63 0.27 -0.55 8.24 8.72 2abjJ1 VAL 102 HA 0.07 0.09 0.52 -0.75 4.13 4.06 2abjJ1 VAL 102 HB 0.04 -0.03 0.07 -0.04 2.12 2.16 2abjJ1 VAL 102 HG13 0.04 0.01 0.05 -0.04 0.97 1.03 2abjJ1 VAL 102 HG23 0.06 0.04 -0.08 -0.04 0.95 0.93 2abjJ1 ASP 103 H 0.07 0.09 -0.28 -0.55 8.40 7.73 2abjJ1 ASP 103 HA 0.05 0.19 0.69 -0.75 4.63 4.80 2abjJ1 ASP 103 HB2 0.04 0.01 0.13 -0.04 2.71 2.85 2abjJ1 ASP 103 HB3 0.04 0.04 0.02 -0.04 2.70 2.76 2abjJ1 ASN 104 H 0.07 0.50 -0.61 -0.55 8.53 7.95 2abjJ1 ASN 104 HA 0.06 0.15 0.15 -0.75 4.76 4.37 2abjJ1 ASN 104 HB2 0.09 -0.00 -0.18 -0.04 2.88 2.74 2abjJ1 ASN 104 HB3 0.07 0.09 0.01 -0.04 2.79 2.92 2abjJ1 ASN 104 HD21 0.14 -0.02 0.03 -0.04 7.03 7.13 2abjJ1 ASN 104 HD22 0.08 -0.01 0.03 -0.04 7.74 7.80 2abjJ1 LYS 105 H 0.06 -0.04 -0.49 -0.55 8.42 7.40 2abjJ1 LYS 105 HA 0.04 0.17 0.89 -0.75 4.32 4.66 2abjJ1 LYS 105 HB2 0.05 -0.07 0.01 -0.04 1.87 1.82 2abjJ1 LYS 105 HB3 0.04 0.04 -0.03 -0.04 1.79 1.80 2abjJ1 LYS 105 HG2 0.03 0.03 0.01 -0.04 1.46 1.49 2abjJ1 LYS 105 HG3 0.04 0.12 -0.13 -0.04 1.46 1.45 2abjJ1 LYS 105 HD2 0.04 -0.03 -0.03 -0.04 1.69 1.63 2abjJ1 LYS 105 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 2abjJ1 LYS 105 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.96 2abjJ1 LYS 105 HE3 0.03 0.06 -0.01 -0.04 2.99 3.02 2abjJ1 ILE 106 H 0.03 0.16 0.17 -0.55 8.25 8.06 2abjJ1 ILE 106 HA 0.05 0.39 0.87 -0.75 4.18 4.73 2abjJ1 ILE 106 HB 0.02 -0.06 0.13 -0.04 1.89 1.95 2abjJ1 ILE 106 HG12 -0.02 0.04 -0.13 -0.04 1.49 1.34 2abjJ1 ILE 106 HG13 -0.00 -0.01 -0.10 -0.04 1.21 1.05 2abjJ1 ILE 106 HG23 0.02 -0.02 -0.18 -0.04 0.93 0.70 2abjJ1 ILE 106 HD13 -0.00 0.02 -0.02 -0.04 0.88 0.84 2abjJ1 ARG 107 H 0.10 0.62 0.43 -0.55 8.46 9.05 2abjJ1 ARG 107 HA 0.08 0.19 1.10 -0.75 4.34 4.95 2abjJ1 ARG 107 HB2 0.10 0.16 0.10 -0.04 1.90 2.22 2abjJ1 ARG 107 HB3 0.14 0.01 -0.03 -0.04 1.80 1.88 2abjJ1 ARG 107 HG2 0.08 -0.10 -0.37 -0.04 1.67 1.23 2abjJ1 ARG 107 HG3 0.06 -0.04 -0.30 -0.04 1.67 1.36 2abjJ1 ARG 107 HD2 0.07 0.08 -0.07 -0.04 3.22 3.26 2abjJ1 ARG 107 HD3 0.06 -0.07 -0.13 -0.04 3.22 3.03 2abjJ1 LEU 108 H 0.09 0.65 0.39 -0.55 8.37 8.95 2abjJ1 LEU 108 HA 0.18 0.33 1.06 -0.75 4.35 5.16 2abjJ1 LEU 108 HB2 0.06 -0.04 0.11 -0.04 1.64 1.73 2abjJ1 LEU 108 HB3 0.07 -0.06 0.08 -0.04 1.64 1.69 2abjJ1 LEU 108 HG 0.04 0.00 -0.08 -0.04 1.64 1.56 2abjJ1 LEU 108 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 2abjJ1 LEU 108 HD23 0.02 0.03 -0.06 -0.04 0.89 0.85 2abjJ1 PHE 109 H 0.30 0.27 0.22 -0.55 8.34 8.58 2abjJ1 PHE 109 HA 0.08 0.27 1.00 -0.75 4.62 5.22 2abjJ1 PHE 109 HB2 0.10 0.09 -0.06 -0.04 3.15 3.24 2abjJ1 PHE 109 HB3 0.23 -0.05 0.18 -0.04 3.06 3.37 2abjJ1 PHE 109 HD2 0.02 -0.01 -0.14 -0.04 7.28 7.11 2abjJ1 PHE 109 HE2 0.09 -0.05 -0.11 -0.04 7.38 7.27 2abjJ1 PHE 109 HZ -0.06 -0.03 -0.05 -0.04 7.32 7.14 2abjJ1 GLN 110 H -0.31 0.86 0.34 -0.55 8.47 8.81 2abjJ1 GLN 110 HA -0.24 0.05 0.38 -0.75 4.36 3.80 2abjJ1 GLN 110 HB2 -0.39 0.09 -0.07 -0.04 2.15 1.74 2abjJ1 GLN 110 HB3 -0.34 -0.13 0.24 -0.04 2.02 1.75 2abjJ1 GLN 110 HG2 -1.09 0.18 0.12 -0.04 2.40 1.57 2abjJ1 GLN 110 HG3 -1.28 -0.01 -0.03 -0.04 2.39 1.03 2abjJ1 GLN 110 HE21 -0.21 0.01 0.01 -0.04 6.97 6.73 2abjJ1 GLN 110 HE22 -0.26 0.08 0.12 -0.04 7.69 7.59 2abjJ1 PRO 111 HA -0.00 0.11 0.22 -0.51 4.44 4.26 2abjJ1 PRO 111 HB2 -0.00 0.01 -0.05 -0.04 2.28 2.20 2abjJ1 PRO 111 HB3 0.02 0.08 0.01 -0.04 2.02 2.09 2abjJ1 PRO 111 HG2 -0.01 0.01 -0.03 -0.04 2.03 1.95 2abjJ1 PRO 111 HG3 0.02 0.09 -0.06 -0.04 2.03 2.04 2abjJ1 PRO 111 HD2 -0.04 0.13 0.00 -0.04 3.68 3.73 2abjJ1 PRO 111 HD3 0.00 0.10 -0.43 -0.04 3.65 3.28 2abjJ1 ASN 112 H -0.05 0.19 -0.24 -0.55 8.53 7.88 2abjJ1 ASN 112 HA -0.03 0.05 0.50 -0.75 4.76 4.53 2abjJ1 ASN 112 HB2 -0.05 0.04 0.02 -0.04 2.88 2.85 2abjJ1 ASN 112 HB3 -0.05 0.02 -0.01 -0.04 2.79 2.72 2abjJ1 ASN 112 HD21 -0.03 0.03 -0.04 -0.04 7.03 6.95 2abjJ1 ASN 112 HD22 -0.03 -0.05 -0.01 -0.04 7.74 7.61 2abjJ1 LEU 113 H -0.08 0.34 -0.16 -0.55 8.37 7.92 2abjJ1 LEU 113 HA -0.06 0.07 0.58 -0.75 4.35 4.19 2abjJ1 LEU 113 HB2 -0.10 0.18 0.17 -0.04 1.64 1.85 2abjJ1 LEU 113 HB3 -0.08 0.01 0.07 -0.04 1.64 1.60 2abjJ1 LEU 113 HG -0.16 -0.03 0.08 -0.04 1.64 1.49 2abjJ1 LEU 113 HD13 -0.20 0.01 0.05 -0.04 0.93 0.75 2abjJ1 LEU 113 HD23 -0.09 -0.00 -0.01 -0.04 0.89 0.75 2abjJ1 ASN 114 H -0.03 0.28 -0.18 -0.55 8.53 8.05 2abjJ1 ASN 114 HA -0.01 0.07 0.62 -0.75 4.76 4.69 2abjJ1 ASN 114 HB2 -0.00 0.17 0.15 -0.04 2.88 3.16 2abjJ1 ASN 114 HB3 -0.00 -0.02 0.01 -0.04 2.79 2.74 2abjJ1 ASN 114 HD21 0.03 0.07 0.13 -0.04 7.03 7.23 2abjJ1 ASN 114 HD22 0.00 -0.09 0.08 -0.04 7.74 7.70 2abjJ1 MET 115 H 0.01 0.43 -0.06 -0.55 8.47 8.30 2abjJ1 MET 115 HA 0.13 0.06 0.51 -0.75 4.52 4.46 2abjJ1 MET 115 HB2 0.01 0.09 0.15 -0.04 2.15 2.36 2abjJ1 MET 115 HB3 0.08 -0.09 0.05 -0.04 2.03 2.03 2abjJ1 MET 115 HG2 0.02 0.24 0.05 -0.04 2.63 2.90 2abjJ1 MET 115 HG3 0.02 -0.02 -0.01 -0.04 2.56 2.52 2abjJ1 MET 115 HE3 0.01 0.01 -0.19 -0.04 2.10 1.89 2abjJ1 ASP 116 H -0.01 0.54 -0.14 -0.55 8.40 8.24 2abjJ1 ASP 116 HA -0.05 0.00 0.46 -0.75 4.63 4.28 2abjJ1 ASP 116 HB2 -0.04 0.13 0.23 -0.04 2.71 2.99 2abjJ1 ASP 116 HB3 -0.04 -0.01 0.01 -0.04 2.70 2.62 2abjJ1 ARG 117 H 0.00 0.47 -0.17 -0.55 8.46 8.21 2abjJ1 ARG 117 HA 0.00 0.04 0.47 -0.75 4.34 4.10 2abjJ1 ARG 117 HB2 -0.02 0.10 0.19 -0.04 1.90 2.13 2abjJ1 ARG 117 HB3 -0.01 0.04 0.19 -0.04 1.80 1.98 2abjJ1 ARG 117 HG2 -0.04 -0.05 -0.02 -0.04 1.67 1.52 2abjJ1 ARG 117 HG3 -0.03 0.02 0.12 -0.04 1.67 1.73 2abjJ1 ARG 117 HD2 -0.05 0.01 -0.02 -0.04 3.22 3.12 2abjJ1 ARG 117 HD3 -0.03 0.07 0.04 -0.04 3.22 3.26 2abjJ1 MET 118 H 0.07 0.53 -0.17 -0.55 8.47 8.35 2abjJ1 MET 118 HA 0.08 0.05 0.39 -0.75 4.52 4.29 2abjJ1 MET 118 HB2 0.10 0.11 0.09 -0.04 2.15 2.41 2abjJ1 MET 118 HB3 0.30 0.01 0.08 -0.04 2.03 2.37 2abjJ1 MET 118 HG2 0.34 -0.02 -0.23 -0.04 2.63 2.68 2abjJ1 MET 118 HG3 0.12 0.02 -0.15 -0.04 2.56 2.51 2abjJ1 MET 118 HE3 -0.14 0.01 -0.29 -0.04 2.10 1.64 2abjJ1 TYR 119 H 0.20 0.56 -0.15 -0.55 8.29 8.36 2abjJ1 TYR 119 HA -0.15 0.02 0.46 -0.75 4.56 4.14 2abjJ1 TYR 119 HB2 -0.31 0.04 0.16 -0.04 3.06 2.90 2abjJ1 TYR 119 HB3 -0.13 0.13 0.17 -0.04 2.98 3.11 2abjJ1 TYR 119 HD2 -0.55 0.03 -0.09 -0.04 7.15 6.50 2abjJ1 TYR 119 HE2 -0.20 0.09 0.05 -0.04 6.85 6.75 2abjJ1 ARG 120 H 0.12 0.48 -0.17 -0.55 8.46 8.33 2abjJ1 ARG 120 HA 0.06 0.01 0.46 -0.75 4.34 4.11 2abjJ1 ARG 120 HB2 0.02 0.10 0.21 -0.04 1.90 2.20 2abjJ1 ARG 120 HB3 0.00 -0.03 0.03 -0.04 1.80 1.76 2abjJ1 ARG 120 HG2 0.04 -0.05 0.05 -0.04 1.67 1.68 2abjJ1 ARG 120 HG3 0.07 0.07 0.09 -0.04 1.67 1.86 2abjJ1 ARG 120 HD2 -0.01 -0.01 -0.07 -0.04 3.22 3.09 2abjJ1 ARG 120 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 2abjJ1 SER 121 H 0.02 0.61 -0.08 -0.55 8.46 8.46 2abjJ1 SER 121 HA -0.04 0.01 0.56 -0.75 4.49 4.28 2abjJ1 SER 121 HB2 0.02 0.15 0.11 -0.04 3.95 4.19 2abjJ1 SER 121 HB3 -0.03 -0.06 -0.02 -0.04 3.93 3.79 2abjJ1 ALA 122 H 0.02 0.47 -0.30 -0.55 8.40 8.05 2abjJ1 ALA 122 HA -0.09 -0.03 0.33 -0.75 4.34 3.79 2abjJ1 ALA 122 HB3 0.09 0.06 -0.04 -0.04 1.41 1.48 2abjJ1 VAL 123 H -0.15 0.43 -0.13 -0.55 8.24 7.84 2abjJ1 VAL 123 HA -0.14 0.07 0.43 -0.75 4.13 3.74 2abjJ1 VAL 123 HB -0.07 0.11 0.16 -0.04 2.12 2.27 2abjJ1 VAL 123 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.79 2abjJ1 VAL 123 HG23 -0.21 0.04 0.05 -0.04 0.95 0.78 2abjJ1 ARG 124 H -0.06 0.42 -0.18 -0.55 8.46 8.08 2abjJ1 ARG 124 HA -0.05 0.02 0.42 -0.75 4.34 3.97 2abjJ1 ARG 124 HB2 -0.05 0.08 0.17 -0.04 1.90 2.05 2abjJ1 ARG 124 HB3 -0.06 0.07 0.14 -0.04 1.80 1.91 2abjJ1 ARG 124 HG2 -0.07 -0.07 0.01 -0.04 1.67 1.50 2abjJ1 ARG 124 HG3 -0.06 0.02 0.04 -0.04 1.67 1.63 2abjJ1 ARG 124 HD2 -0.05 0.00 0.04 -0.04 3.22 3.18 2abjJ1 ARG 124 HD3 -0.05 -0.01 0.02 -0.04 3.22 3.14 2abjJ1 ALA 125 H -0.08 0.43 -0.30 -0.55 8.40 7.90 2abjJ1 ALA 125 HA -0.06 0.07 0.56 -0.75 4.34 4.16 2abjJ1 ALA 125 HB3 -0.11 -0.04 0.06 -0.04 1.41 1.29 2abjJ1 THR 126 H -0.11 0.32 -0.42 -0.55 8.28 7.52 2abjJ1 THR 126 HA -0.11 0.06 0.30 -0.75 4.39 3.88 2abjJ1 THR 126 HB -0.07 -0.10 0.19 -0.04 4.32 4.30 2abjJ1 THR 126 HG23 -0.05 0.00 -0.19 -0.04 1.22 0.93 2abjJ1 LEU 127 H -0.23 0.27 -0.14 -0.55 8.37 7.72 2abjJ1 LEU 127 HA -0.42 0.10 0.57 -0.75 4.35 3.85 2abjJ1 LEU 127 HB2 -0.54 -0.03 -0.01 -0.04 1.64 1.02 2abjJ1 LEU 127 HB3 -1.35 0.02 -0.12 -0.04 1.64 0.16 2abjJ1 LEU 127 HG -0.31 0.05 -0.25 -0.04 1.64 1.09 2abjJ1 LEU 127 HD13 -0.45 -0.02 -0.29 -0.04 0.93 0.13 2abjJ1 LEU 127 HD23 -0.45 -0.02 -0.22 -0.04 0.89 0.16 2abjJ1 PRO 128 HA -0.43 0.03 0.25 -0.51 4.44 3.78 2abjJ1 PRO 128 HB2 -1.01 0.12 -0.16 -0.04 2.28 1.19 2abjJ1 PRO 128 HB3 -2.55 0.02 -0.05 -0.04 2.02 -0.60 2abjJ1 PRO 128 HG2 -0.27 -0.01 -0.11 -0.04 2.03 1.60 2abjJ1 PRO 128 HG3 -1.98 -0.03 -0.15 -0.04 2.03 -0.17 2abjJ1 PRO 128 HD2 -0.64 0.02 0.02 -0.04 3.68 3.04 2abjJ1 PRO 128 HD3 -0.93 0.17 0.01 -0.04 3.65 2.86 2abjJ1 VAL 129 H -0.04 0.08 0.11 -0.55 8.24 7.84 2abjJ1 VAL 129 HA -0.18 0.04 0.54 -0.75 4.13 3.77 2abjJ1 VAL 129 HB -0.02 -0.00 0.14 -0.04 2.12 2.19 2abjJ1 VAL 129 HG13 0.13 0.00 -0.10 -0.04 0.97 0.96 2abjJ1 VAL 129 HG23 -0.55 0.01 0.01 -0.04 0.95 0.39 2abjJ1 PHE 130 H -0.40 0.18 0.19 -0.55 8.34 7.76 2abjJ1 PHE 130 HA -0.07 0.29 0.78 -0.75 4.62 4.87 2abjJ1 PHE 130 HB2 -0.71 -0.09 0.05 -0.04 3.15 2.36 2abjJ1 PHE 130 HB3 -0.24 0.14 -0.19 -0.04 3.06 2.74 2abjJ1 PHE 130 HD2 0.03 0.15 -0.39 -0.04 7.28 7.03 2abjJ1 PHE 130 HE2 0.10 0.00 -0.16 -0.04 7.38 7.27 2abjJ1 PHE 130 HZ 0.07 -0.03 -0.18 -0.04 7.32 7.14 2abjJ1 ASP 131 H -0.28 0.18 0.16 -0.55 8.40 7.91 2abjJ1 ASP 131 HA -0.10 0.14 0.75 -0.75 4.63 4.66 2abjJ1 ASP 131 HB2 -0.13 0.13 0.09 -0.04 2.71 2.76 2abjJ1 ASP 131 HB3 -0.25 -0.00 0.19 -0.04 2.70 2.60 2abjJ1 LYS 132 H -0.13 0.25 0.20 -0.55 8.42 8.18 2abjJ1 LYS 132 HA 0.23 0.12 0.28 -0.75 4.32 4.20 2abjJ1 LYS 132 HB2 -0.13 -0.00 0.12 -0.04 1.87 1.82 2abjJ1 LYS 132 HB3 -0.02 -0.02 -0.03 -0.04 1.79 1.68 2abjJ1 LYS 132 HG2 0.02 0.09 -0.04 -0.04 1.46 1.49 2abjJ1 LYS 132 HG3 -0.28 0.08 0.06 -0.04 1.46 1.28 2abjJ1 LYS 132 HD2 -0.14 -0.06 -0.16 -0.04 1.69 1.29 2abjJ1 LYS 132 HD3 -0.16 0.13 -0.13 -0.04 1.68 1.48 2abjJ1 LYS 132 HE2 -1.03 0.06 0.05 -0.04 2.99 2.03 2abjJ1 LYS 132 HE3 -0.37 -0.06 0.04 -0.04 2.99 2.56 2abjJ1 GLU 133 H -0.06 0.12 -0.09 -0.55 8.60 8.02 2abjJ1 GLU 133 HA -0.03 0.11 0.52 -0.75 4.29 4.14 2abjJ1 GLU 133 HB2 -0.06 -0.01 0.07 -0.04 2.09 2.05 2abjJ1 GLU 133 HB3 -0.04 0.06 0.00 -0.04 1.99 1.97 2abjJ1 GLU 133 HG2 -0.06 -0.05 0.00 -0.04 2.34 2.20 2abjJ1 GLU 133 HG3 -0.05 0.07 0.01 -0.04 2.34 2.34 2abjJ1 GLU 134 H -0.10 0.10 -0.28 -0.55 8.60 7.77 2abjJ1 GLU 134 HA -0.07 0.02 0.52 -0.75 4.29 4.01 2abjJ1 GLU 134 HB2 -0.41 0.17 0.14 -0.04 2.09 1.95 2abjJ1 GLU 134 HB3 -0.29 0.00 0.00 -0.04 1.99 1.67 2abjJ1 GLU 134 HG2 -0.14 -0.10 0.05 -0.04 2.34 2.11 2abjJ1 GLU 134 HG3 -0.21 0.22 0.11 -0.04 2.34 2.42 2abjJ1 LEU 135 H -0.06 0.43 -0.16 -0.55 8.37 8.03 2abjJ1 LEU 135 HA 0.19 0.07 0.36 -0.75 4.35 4.22 2abjJ1 LEU 135 HB2 -0.05 0.04 -0.02 -0.04 1.64 1.57 2abjJ1 LEU 135 HB3 0.09 0.05 0.04 -0.04 1.64 1.78 2abjJ1 LEU 135 HG -0.06 -0.02 -0.33 -0.04 1.64 1.19 2abjJ1 LEU 135 HD13 -0.16 -0.00 -0.10 -0.04 0.93 0.63 2abjJ1 LEU 135 HD23 -0.38 0.01 -0.13 -0.04 0.89 0.35 2abjJ1 LEU 136 H 0.01 0.47 -0.17 -0.55 8.37 8.14 2abjJ1 LEU 136 HA -0.00 0.03 0.40 -0.75 4.35 4.03 2abjJ1 LEU 136 HB2 0.00 0.04 0.09 -0.04 1.64 1.73 2abjJ1 LEU 136 HB3 -0.01 0.07 0.14 -0.04 1.64 1.80 2abjJ1 LEU 136 HG -0.00 0.02 -0.22 -0.04 1.64 1.39 2abjJ1 LEU 136 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 2abjJ1 LEU 136 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 2abjJ1 GLU 137 H -0.01 0.52 -0.21 -0.55 8.60 8.36 2abjJ1 GLU 137 HA -0.00 0.01 0.43 -0.75 4.29 3.97 2abjJ1 GLU 137 HB2 -0.01 0.04 0.12 -0.04 2.09 2.19 2abjJ1 GLU 137 HB3 -0.01 0.02 0.15 -0.04 1.99 2.11 2abjJ1 GLU 137 HG2 -0.01 -0.03 -0.02 -0.04 2.34 2.24 2abjJ1 GLU 137 HG3 -0.00 0.03 -0.15 -0.04 2.34 2.17 2abjJ1 CYS 138 H 0.02 0.50 -0.22 -0.55 8.50 8.26 2abjJ1 CYS 138 HA 0.00 0.04 0.44 -0.75 4.58 4.31 2abjJ1 CYS 138 HB2 0.05 0.11 0.10 -0.04 2.97 3.18 2abjJ1 CYS 138 HB3 -0.02 -0.02 -0.11 -0.04 2.97 2.78 2abjJ1 ILE 139 H -0.01 0.59 -0.18 -0.55 8.25 8.09 2abjJ1 ILE 139 HA -0.03 0.03 0.45 -0.75 4.18 3.87 2abjJ1 ILE 139 HB -0.02 0.09 0.13 -0.04 1.89 2.04 2abjJ1 ILE 139 HG12 -0.06 -0.03 -0.08 -0.04 1.49 1.28 2abjJ1 ILE 139 HG13 -0.05 0.10 -0.06 -0.04 1.21 1.16 2abjJ1 ILE 139 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.66 2abjJ1 ILE 139 HD13 -0.06 -0.02 -0.15 -0.04 0.88 0.61 2abjJ1 GLN 140 H -0.01 0.65 -0.07 -0.55 8.47 8.50 2abjJ1 GLN 140 HA 0.00 -0.01 0.38 -0.75 4.36 3.98 2abjJ1 GLN 140 HB2 -0.00 0.14 0.16 -0.04 2.15 2.41 2abjJ1 GLN 140 HB3 0.00 -0.13 0.05 -0.04 2.02 1.90 2abjJ1 GLN 140 HG2 0.00 -0.05 0.01 -0.04 2.40 2.32 2abjJ1 GLN 140 HG3 -0.00 0.13 -0.08 -0.04 2.39 2.39 2abjJ1 GLN 140 HE21 0.01 0.07 -0.08 -0.04 6.97 6.93 2abjJ1 GLN 140 HE22 0.00 -0.04 -0.11 -0.04 7.69 7.50 2abjJ1 GLN 141 H -0.01 0.55 -0.21 -0.55 8.47 8.26 2abjJ1 GLN 141 HA -0.01 0.04 0.46 -0.75 4.36 4.10 2abjJ1 GLN 141 HB2 -0.01 0.10 0.11 -0.04 2.15 2.31 2abjJ1 GLN 141 HB3 -0.02 -0.02 -0.04 -0.04 2.02 1.90 2abjJ1 GLN 141 HG2 -0.01 0.12 0.03 -0.04 2.40 2.51 2abjJ1 GLN 141 HG3 -0.01 0.00 -0.02 -0.04 2.39 2.32 2abjJ1 GLN 141 HE21 -0.00 0.00 -0.04 -0.04 6.97 6.89 2abjJ1 GLN 141 HE22 -0.00 -0.04 -0.04 -0.04 7.69 7.57 2abjJ1 LEU 142 H -0.01 0.43 -0.27 -0.55 8.37 7.97 2abjJ1 LEU 142 HA -0.02 0.03 0.42 -0.75 4.35 4.03 2abjJ1 LEU 142 HB2 -0.02 0.01 0.00 -0.04 1.64 1.60 2abjJ1 LEU 142 HB3 -0.02 0.11 0.12 -0.04 1.64 1.80 2abjJ1 LEU 142 HG -0.00 -0.00 -0.43 -0.04 1.64 1.16 2abjJ1 LEU 142 HD13 0.02 0.03 -0.34 -0.04 0.93 0.60 2abjJ1 LEU 142 HD23 -0.02 -0.01 -0.16 -0.04 0.89 0.66 2abjJ1 VAL 143 H -0.00 0.63 -0.10 -0.55 8.24 8.21 2abjJ1 VAL 143 HA 0.02 0.03 0.34 -0.75 4.13 3.77 2abjJ1 VAL 143 HB 0.00 0.05 0.05 -0.04 2.12 2.18 2abjJ1 VAL 143 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 2abjJ1 VAL 143 HG23 -0.02 0.02 -0.10 -0.04 0.95 0.82 2abjJ1 LYS 144 H 0.01 0.63 -0.18 -0.55 8.42 8.32 2abjJ1 LYS 144 HA 0.03 -0.00 0.39 -0.75 4.32 3.98 2abjJ1 LYS 144 HB2 0.01 0.05 0.07 -0.04 1.87 1.97 2abjJ1 LYS 144 HB3 0.00 0.06 0.13 -0.04 1.79 1.94 2abjJ1 LYS 144 HG2 0.02 -0.03 -0.17 -0.04 1.46 1.23 2abjJ1 LYS 144 HG3 0.02 -0.00 -0.01 -0.04 1.46 1.42 2abjJ1 LYS 144 HD2 0.01 0.12 -0.06 -0.04 1.69 1.71 2abjJ1 LYS 144 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.56 2abjJ1 LYS 144 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 2abjJ1 LYS 144 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 2abjJ1 LEU 145 H 0.00 0.45 -0.31 -0.55 8.37 7.97 2abjJ1 LEU 145 HA 0.01 0.04 0.42 -0.75 4.35 4.06 2abjJ1 LEU 145 HB2 -0.07 0.03 0.08 -0.04 1.64 1.65 2abjJ1 LEU 145 HB3 -0.07 0.09 0.10 -0.04 1.64 1.71 2abjJ1 LEU 145 HG -0.21 -0.03 -0.18 -0.04 1.64 1.18 2abjJ1 LEU 145 HD13 -0.09 -0.01 0.02 -0.04 0.93 0.81 2abjJ1 LEU 145 HD23 -0.52 -0.02 -0.13 -0.04 0.89 0.18 2abjJ1 ASP 146 H 0.08 0.48 -0.26 -0.55 8.40 8.14 2abjJ1 ASP 146 HA 0.35 0.13 0.84 -0.75 4.63 5.19 2abjJ1 ASP 146 HB2 0.08 0.19 0.09 -0.04 2.71 3.04 2abjJ1 ASP 146 HB3 0.16 -0.09 0.20 -0.04 2.70 2.94 2abjJ1 GLN 147 H 0.12 0.37 -0.52 -0.55 8.47 7.89 2abjJ1 GLN 147 HA 0.10 0.01 0.24 -0.75 4.36 3.96 2abjJ1 GLN 147 HB2 0.04 -0.10 0.06 -0.04 2.15 2.11 2abjJ1 GLN 147 HB3 0.05 0.11 0.19 -0.04 2.02 2.33 2abjJ1 GLN 147 HG2 0.07 0.08 0.06 -0.04 2.40 2.58 2abjJ1 GLN 147 HG3 0.06 -0.04 -0.17 -0.04 2.39 2.20 2abjJ1 GLN 147 HE21 0.04 -0.03 0.01 -0.04 6.97 6.95 2abjJ1 GLN 147 HE22 0.04 -0.00 -0.04 -0.04 7.69 7.64 2abjJ1 GLU 148 H 0.12 0.12 -0.26 -0.55 8.60 8.04 2abjJ1 GLU 148 HA 0.10 0.12 0.47 -0.75 4.29 4.22 2abjJ1 GLU 148 HB2 -0.02 -0.01 -0.02 -0.04 2.09 2.00 2abjJ1 GLU 148 HB3 -0.03 0.00 0.06 -0.04 1.99 1.98 2abjJ1 GLU 148 HG2 0.07 0.00 0.01 -0.04 2.34 2.38 2abjJ1 GLU 148 HG3 0.03 -0.01 0.01 -0.04 2.34 2.33 2abjJ1 TRP 149 H 0.33 0.49 -0.37 -0.55 7.97 7.87 2abjJ1 TRP 149 HA 0.04 0.07 0.58 -0.75 4.62 4.56 2abjJ1 TRP 149 HB2 0.02 0.23 0.08 -0.04 3.23 3.52 2abjJ1 TRP 149 HB3 0.01 -0.07 0.01 -0.04 3.23 3.14 2abjJ1 TRP 149 HD1 0.06 0.05 0.09 -0.04 7.22 7.38 2abjJ1 TRP 149 HE1 0.05 -0.03 0.07 -0.04 10.20 10.25 2abjJ1 TRP 149 HE3 0.00 0.01 -0.01 -0.04 7.59 7.56 2abjJ1 TRP 149 HZ2 0.01 -0.08 -0.05 -0.04 7.44 7.28 2abjJ1 TRP 149 HZ3 -0.01 0.00 -0.06 -0.04 7.13 7.03 2abjJ1 TRP 149 HH2 0.01 0.07 -0.14 -0.04 7.19 7.09 2abjJ1 VAL 150 H 0.12 0.39 -0.24 -0.55 8.24 7.95 2abjJ1 VAL 150 HA 0.04 -0.01 0.48 -0.75 4.13 3.89 2abjJ1 VAL 150 HB -0.06 0.11 0.10 -0.04 2.12 2.22 2abjJ1 VAL 150 HG13 -0.04 0.00 -0.19 -0.04 0.97 0.70 2abjJ1 VAL 150 HG23 0.03 -0.03 -0.01 -0.04 0.95 0.90 2abjJ1 PRO 151 HA 0.06 0.05 0.14 -0.51 4.44 4.18 2abjJ1 PRO 151 HB2 0.08 -0.02 -0.11 -0.04 2.28 2.19 2abjJ1 PRO 151 HB3 0.07 -0.03 -0.01 -0.04 2.02 2.01 2abjJ1 PRO 151 HG2 0.06 0.04 0.02 -0.04 2.03 2.11 2abjJ1 PRO 151 HG3 0.08 0.09 0.05 -0.04 2.03 2.20 2abjJ1 PRO 151 HD2 0.03 -0.02 -0.08 -0.04 3.68 3.57 2abjJ1 PRO 151 HD3 0.06 0.16 0.09 -0.04 3.65 3.92 2abjJ1 TYR 152 H 0.24 0.14 0.08 -0.55 8.29 8.20 2abjJ1 TYR 152 HA 0.06 0.16 0.72 -0.75 4.56 4.74 2abjJ1 TYR 152 HB2 0.00 -0.04 0.22 -0.04 3.06 3.20 2abjJ1 TYR 152 HB3 0.02 -0.03 0.14 -0.04 2.98 3.06 2abjJ1 TYR 152 HD2 0.00 -0.02 0.03 -0.04 7.15 7.12 2abjJ1 TYR 152 HE2 -0.00 0.01 0.01 -0.04 6.85 6.83 2abjJ1 SER 153 H 0.09 0.65 -0.07 -0.55 8.46 8.59 2abjJ1 SER 153 HA 0.06 0.04 0.59 -0.75 4.49 4.42 2abjJ1 SER 153 HB2 0.06 0.12 -0.20 -0.04 3.95 3.89 2abjJ1 SER 153 HB3 0.08 0.05 -0.14 -0.04 3.93 3.88 2abjJ1 THR 154 H -0.03 0.14 0.12 -0.55 8.28 7.96 2abjJ1 THR 154 HA -0.42 0.31 0.75 -0.75 4.39 4.27 2abjJ1 THR 154 HB -0.37 0.01 0.14 -0.04 4.32 4.05 2abjJ1 THR 154 HG23 -0.12 0.02 -0.01 -0.04 1.22 1.06 2abjJ1 SER 155 H 0.01 -0.06 -0.29 -0.55 8.46 7.58 2abjJ1 SER 155 HA 0.11 0.22 0.80 -0.75 4.49 4.87 2abjJ1 SER 155 HB2 0.02 -0.01 0.13 -0.04 3.95 4.04 2abjJ1 SER 155 HB3 0.15 -0.03 -0.08 -0.04 3.93 3.93 2abjJ1 ALA 156 H 0.13 0.08 -0.16 -0.55 8.40 7.90 2abjJ1 ALA 156 HA 0.10 0.24 0.93 -0.75 4.34 4.85 2abjJ1 ALA 156 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 2abjJ1 SER 157 H 0.07 0.65 0.41 -0.55 8.46 9.04 2abjJ1 SER 157 HA -0.01 0.15 0.82 -0.75 4.49 4.70 2abjJ1 SER 157 HB2 -0.65 0.12 0.13 -0.04 3.95 3.51 2abjJ1 SER 157 HB3 -0.03 0.04 -0.28 -0.04 3.93 3.62 2abjJ1 LEU 158 H -0.20 0.63 0.36 -0.55 8.37 8.62 2abjJ1 LEU 158 HA 0.01 0.17 1.04 -0.75 4.35 4.82 2abjJ1 LEU 158 HB2 0.02 0.07 0.00 -0.04 1.64 1.68 2abjJ1 LEU 158 HB3 -0.06 -0.11 0.18 -0.04 1.64 1.61 2abjJ1 LEU 158 HG -0.02 0.01 -0.29 -0.04 1.64 1.30 2abjJ1 LEU 158 HD13 0.05 0.03 -0.30 -0.04 0.93 0.67 2abjJ1 LEU 158 HD23 0.04 -0.02 -0.16 -0.04 0.89 0.71 2abjJ1 TYR 159 H 0.10 0.68 0.29 -0.55 8.29 8.80 2abjJ1 TYR 159 HA -0.02 0.10 0.76 -0.75 4.56 4.65 2abjJ1 TYR 159 HB2 0.07 -0.02 0.08 -0.04 3.06 3.15 2abjJ1 TYR 159 HB3 -0.09 0.09 0.18 -0.04 2.98 3.12 2abjJ1 TYR 159 HD2 0.05 -0.01 -0.16 -0.04 7.15 6.99 2abjJ1 TYR 159 HE2 0.14 -0.06 -0.09 -0.04 6.85 6.80 2abjJ1 ILE 160 H -0.51 0.81 0.49 -0.55 8.25 8.49 2abjJ1 ILE 160 HA -0.15 0.24 0.93 -0.75 4.18 4.45 2abjJ1 ILE 160 HB -0.19 -0.12 0.06 -0.04 1.89 1.60 2abjJ1 ILE 160 HG12 -0.08 0.03 -0.19 -0.04 1.49 1.21 2abjJ1 ILE 160 HG13 -0.13 0.11 -0.14 -0.04 1.21 1.02 2abjJ1 ILE 160 HG23 -0.09 -0.01 -0.16 -0.04 0.93 0.63 2abjJ1 ILE 160 HD13 -0.06 -0.03 -0.24 -0.04 0.88 0.51 2abjJ1 ARG 161 H -0.09 0.76 0.24 -0.55 8.46 8.83 2abjJ1 ARG 161 HA -0.10 0.36 1.00 -0.75 4.34 4.84 2abjJ1 ARG 161 HB2 0.20 -0.00 -0.05 -0.04 1.90 2.01 2abjJ1 ARG 161 HB3 0.10 -0.04 0.14 -0.04 1.80 1.96 2abjJ1 ARG 161 HG2 0.13 -0.01 -0.02 -0.04 1.67 1.73 2abjJ1 ARG 161 HG3 0.03 -0.08 -0.04 -0.04 1.67 1.54 2abjJ1 ARG 161 HD2 0.04 -0.09 -0.05 -0.04 3.22 3.08 2abjJ1 ARG 161 HD3 0.12 0.18 -0.01 -0.04 3.22 3.47 2abjJ1 PRO 162 HA -0.16 0.21 0.96 -0.51 4.44 4.95 2abjJ1 PRO 162 HB2 -0.08 -0.01 -0.04 -0.04 2.28 2.10 2abjJ1 PRO 162 HB3 -0.13 0.02 0.01 -0.04 2.02 1.88 2abjJ1 PRO 162 HG2 -0.05 -0.03 -0.06 -0.04 2.03 1.85 2abjJ1 PRO 162 HG3 -0.08 0.02 -0.09 -0.04 2.03 1.83 2abjJ1 PRO 162 HD2 -0.04 0.01 0.03 -0.04 3.68 3.64 2abjJ1 PRO 162 HD3 -0.12 0.21 -0.44 -0.04 3.65 3.25 2abjJ1 ALA 163 H -0.40 0.99 0.53 -0.55 8.40 8.97 2abjJ1 ALA 163 HA -0.10 0.23 1.08 -0.75 4.34 4.80 2abjJ1 ALA 163 HB3 -0.83 -0.01 -0.01 -0.04 1.41 0.53 2abjJ1 PHE 164 H 0.07 0.56 0.33 -0.55 8.34 8.75 2abjJ1 PHE 164 HA -0.04 0.22 1.09 -0.75 4.62 5.14 2abjJ1 PHE 164 HB2 -0.04 -0.04 -0.21 -0.04 3.15 2.82 2abjJ1 PHE 164 HB3 0.01 -0.07 0.11 -0.04 3.06 3.07 2abjJ1 PHE 164 HD2 0.10 0.08 -0.12 -0.04 7.28 7.30 2abjJ1 PHE 164 HE2 0.24 0.03 -0.21 -0.04 7.38 7.39 2abjJ1 PHE 164 HZ 0.26 0.11 -0.16 -0.04 7.32 7.49 2abjJ1 ILE 165 H 0.37 0.74 0.39 -0.55 8.25 9.21 2abjJ1 ILE 165 HA 0.08 0.25 1.24 -0.75 4.18 5.00 2abjJ1 ILE 165 HB 0.15 0.05 0.06 -0.04 1.89 2.11 2abjJ1 ILE 165 HG12 0.42 0.09 0.07 -0.04 1.49 2.03 2abjJ1 ILE 165 HG13 0.23 -0.15 -0.03 -0.04 1.21 1.22 2abjJ1 ILE 165 HG23 0.21 -0.01 -0.12 -0.04 0.93 0.96 2abjJ1 ILE 165 HD13 0.20 0.00 -0.10 -0.04 0.88 0.93 2abjJ1 GLY 166 H 0.04 0.80 0.39 -0.55 8.43 9.11 2abjJ1 GLY 166 HA2 0.03 0.14 0.92 -0.51 4.01 4.59 2abjJ1 GLY 166 HA3 0.03 0.03 0.48 -0.51 4.01 4.04 2abjJ1 THR 167 H 0.10 0.70 0.31 -0.55 8.28 8.84 2abjJ1 THR 167 HA 0.08 0.14 0.87 -0.75 4.39 4.74 2abjJ1 THR 167 HB 0.08 -0.02 0.11 -0.04 4.32 4.45 2abjJ1 THR 167 HG23 0.11 0.03 -0.24 -0.04 1.22 1.08 2abjJ1 GLU 168 H 0.07 0.10 0.15 -0.55 8.60 8.38 2abjJ1 GLU 168 HA 0.01 0.03 0.58 -0.75 4.29 4.17 2abjJ1 GLU 168 HB2 0.06 -0.17 0.32 -0.04 2.09 2.26 2abjJ1 GLU 168 HB3 0.06 -0.00 0.23 -0.04 1.99 2.24 2abjJ1 GLU 168 HG2 0.04 0.17 0.02 -0.04 2.34 2.53 2abjJ1 GLU 168 HG3 0.01 0.11 -0.15 -0.04 2.34 2.26 2abjJ1 PRO 169 HA -0.18 0.05 0.25 -0.51 4.44 4.05 2abjJ1 PRO 169 HB2 -0.63 0.01 -0.00 -0.04 2.28 1.61 2abjJ1 PRO 169 HB3 -0.76 -0.01 0.11 -0.04 2.02 1.32 2abjJ1 PRO 169 HG2 -0.16 0.01 0.08 -0.04 2.03 1.91 2abjJ1 PRO 169 HG3 -0.16 0.05 0.11 -0.04 2.03 1.98 2abjJ1 PRO 169 HD2 -0.06 0.00 0.25 -0.04 3.68 3.83 2abjJ1 PRO 169 HD3 -0.05 0.21 0.31 -0.04 3.65 4.07 2abjJ1 SER 170 H -0.07 -0.00 -0.16 -0.55 8.46 7.68 2abjJ1 SER 170 HA -0.06 0.12 0.62 -0.75 4.49 4.41 2abjJ1 SER 170 HB2 -0.02 -0.09 0.09 -0.04 3.95 3.89 2abjJ1 SER 170 HB3 -0.04 0.00 0.06 -0.04 3.93 3.91 2abjJ1 LEU 171 H -0.02 0.04 0.15 -0.55 8.37 8.00 2abjJ1 LEU 171 HA -0.03 0.28 0.48 -0.75 4.35 4.33 2abjJ1 LEU 171 HB2 0.00 -0.06 0.06 -0.04 1.64 1.60 2abjJ1 LEU 171 HB3 0.00 0.02 0.10 -0.04 1.64 1.72 2abjJ1 LEU 171 HG -0.06 -0.04 0.04 -0.04 1.64 1.54 2abjJ1 LEU 171 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.87 2abjJ1 LEU 171 HD23 -0.35 0.05 -0.07 -0.04 0.89 0.48 2abjJ1 GLY 172 H 0.03 -0.06 -0.16 -0.55 8.43 7.68 2abjJ1 GLY 172 HA2 0.01 0.03 0.50 -0.51 4.01 4.04 2abjJ1 GLY 172 HA3 0.00 -0.01 0.21 -0.51 4.01 3.70 2abjJ1 VAL 173 H -0.12 0.09 0.12 -0.55 8.24 7.78 2abjJ1 VAL 173 HA -0.36 0.14 0.60 -0.75 4.13 3.75 2abjJ1 VAL 173 HB -0.23 -0.05 0.21 -0.04 2.12 2.01 2abjJ1 VAL 173 HG13 -0.42 0.01 -0.04 -0.04 0.97 0.48 2abjJ1 VAL 173 HG23 -0.71 0.00 0.06 -0.04 0.95 0.27 2abjJ1 LYS 174 H -0.02 0.36 0.18 -0.55 8.42 8.38 2abjJ1 LYS 174 HA -0.04 0.09 0.73 -0.75 4.32 4.35 2abjJ1 LYS 174 HB2 -0.01 -0.02 -0.00 -0.04 1.87 1.79 2abjJ1 LYS 174 HB3 -0.02 -0.06 -0.54 -0.04 1.79 1.12 2abjJ1 LYS 174 HG2 0.02 0.07 -0.19 -0.04 1.46 1.31 2abjJ1 LYS 174 HG3 0.02 0.33 -0.43 -0.04 1.46 1.33 2abjJ1 LYS 174 HD2 0.01 -0.04 -0.09 -0.04 1.69 1.53 2abjJ1 LYS 174 HD3 -0.00 -0.02 -0.11 -0.04 1.68 1.50 2abjJ1 LYS 174 HE2 -0.00 -0.08 -0.08 -0.04 2.99 2.79 2abjJ1 LYS 174 HE3 -0.00 -0.09 -0.19 -0.04 2.99 2.67 2abjJ1 LYS 175 H -0.01 0.07 0.12 -0.55 8.42 8.05 2abjJ1 LYS 175 HA -0.02 0.17 0.55 -0.75 4.32 4.27 2abjJ1 LYS 175 HB2 -0.01 -0.04 0.17 -0.04 1.87 1.94 2abjJ1 LYS 175 HB3 0.01 -0.10 0.11 -0.04 1.79 1.77 2abjJ1 LYS 175 HG2 0.00 0.15 -0.08 -0.04 1.46 1.50 2abjJ1 LYS 175 HG3 -0.05 0.16 0.16 -0.04 1.46 1.69 2abjJ1 LYS 175 HD2 -0.00 -0.08 0.03 -0.04 1.69 1.60 2abjJ1 LYS 175 HD3 0.03 -0.07 -0.03 -0.04 1.68 1.58 2abjJ1 LYS 175 HE2 -0.04 0.02 -0.06 -0.04 2.99 2.87 2abjJ1 LYS 175 HE3 -0.06 0.06 0.01 -0.04 2.99 2.96 2abjJ1 PRO 176 HA 0.07 -0.01 0.52 -0.51 4.44 4.51 2abjJ1 PRO 176 HB2 0.09 0.01 0.09 -0.04 2.28 2.43 2abjJ1 PRO 176 HB3 0.04 -0.07 0.26 -0.04 2.02 2.21 2abjJ1 PRO 176 HG2 -0.11 0.07 0.08 -0.04 2.03 2.03 2abjJ1 PRO 176 HG3 -0.08 -0.01 0.06 -0.04 2.03 1.96 2abjJ1 PRO 176 HD2 -0.06 0.29 0.23 -0.04 3.68 4.10 2abjJ1 PRO 176 HD3 -0.01 0.18 0.26 -0.04 3.65 4.04 2abjJ1 THR 177 H 0.09 0.08 0.26 -0.55 8.28 8.17 2abjJ1 THR 177 HA 0.25 0.24 0.82 -0.75 4.39 4.94 2abjJ1 THR 177 HB -0.07 -0.11 0.24 -0.04 4.32 4.33 2abjJ1 THR 177 HG23 0.02 0.05 -0.01 -0.04 1.22 1.25 2abjJ1 LYS 178 H 0.19 0.10 0.06 -0.55 8.42 8.22 2abjJ1 LYS 178 HA 0.13 0.34 0.78 -0.75 4.32 4.83 2abjJ1 LYS 178 HB2 0.00 0.01 -0.08 -0.04 1.87 1.76 2abjJ1 LYS 178 HB3 0.06 -0.11 -0.18 -0.04 1.79 1.52 2abjJ1 LYS 178 HG2 0.08 -0.04 -0.12 -0.04 1.46 1.35 2abjJ1 LYS 178 HG3 0.04 0.17 0.20 -0.04 1.46 1.83 2abjJ1 LYS 178 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.66 2abjJ1 LYS 178 HD3 0.01 0.04 0.00 -0.04 1.68 1.69 2abjJ1 LYS 178 HE2 0.04 0.00 0.03 -0.04 2.99 3.02 2abjJ1 LYS 178 HE3 0.05 0.03 0.01 -0.04 2.99 3.03 2abjJ1 ALA 179 H 0.33 0.64 0.32 -0.55 8.40 9.15 2abjJ1 ALA 179 HA 0.17 0.03 0.91 -0.75 4.34 4.69 2abjJ1 ALA 179 HB3 0.10 0.03 -0.07 -0.04 1.41 1.43 2abjJ1 LEU 180 H 0.28 0.68 0.33 -0.55 8.37 9.12 2abjJ1 LEU 180 HA 0.26 0.28 0.98 -0.75 4.35 5.11 2abjJ1 LEU 180 HB2 0.17 -0.06 -0.10 -0.04 1.64 1.61 2abjJ1 LEU 180 HB3 0.30 -0.05 0.09 -0.04 1.64 1.93 2abjJ1 LEU 180 HG 0.10 -0.02 -0.05 -0.04 1.64 1.63 2abjJ1 LEU 180 HD13 0.08 -0.01 -0.12 -0.04 0.93 0.84 2abjJ1 LEU 180 HD23 0.16 0.05 -0.19 -0.04 0.89 0.87 2abjJ1 LEU 181 H 0.23 0.61 0.29 -0.55 8.37 8.96 2abjJ1 LEU 181 HA -0.07 0.24 1.12 -0.75 4.35 4.89 2abjJ1 LEU 181 HB2 -0.45 -0.01 0.03 -0.04 1.64 1.16 2abjJ1 LEU 181 HB3 -0.35 -0.07 0.10 -0.04 1.64 1.27 2abjJ1 LEU 181 HG -0.70 0.08 -0.03 -0.04 1.64 0.95 2abjJ1 LEU 181 HD13 -1.24 -0.02 -0.13 -0.04 0.93 -0.50 2abjJ1 LEU 181 HD23 -0.42 -0.00 -0.24 -0.04 0.89 0.18 2abjJ1 PHE 182 H -0.32 0.92 0.44 -0.55 8.34 8.83 2abjJ1 PHE 182 HA -0.10 0.19 0.73 -0.75 4.62 4.68 2abjJ1 PHE 182 HB2 -0.05 0.14 0.22 -0.04 3.15 3.42 2abjJ1 PHE 182 HB3 -0.03 -0.06 -0.04 -0.04 3.06 2.89 2abjJ1 PHE 182 HD2 -0.01 -0.01 -0.24 -0.04 7.28 6.99 2abjJ1 PHE 182 HE2 -0.00 -0.01 -0.10 -0.04 7.38 7.23 2abjJ1 PHE 182 HZ -0.00 -0.01 -0.08 -0.04 7.32 7.19 2abjJ1 VAL 183 H 0.10 0.57 0.34 -0.55 8.24 8.70 2abjJ1 VAL 183 HA -0.07 0.29 1.05 -0.75 4.13 4.65 2abjJ1 VAL 183 HB -0.04 -0.09 0.07 -0.04 2.12 2.02 2abjJ1 VAL 183 HG13 -0.06 0.00 -0.27 -0.04 0.97 0.60 2abjJ1 VAL 183 HG23 -0.12 -0.02 -0.22 -0.04 0.95 0.54 2abjJ1 LEU 184 H 0.02 0.55 0.24 -0.55 8.37 8.63 2abjJ1 LEU 184 HA 0.04 0.19 0.94 -0.75 4.35 4.77 2abjJ1 LEU 184 HB2 0.12 0.05 0.15 -0.04 1.64 1.92 2abjJ1 LEU 184 HB3 0.22 0.06 -0.06 -0.04 1.64 1.81 2abjJ1 LEU 184 HG -0.15 0.04 0.01 -0.04 1.64 1.50 2abjJ1 LEU 184 HD13 0.13 0.01 -0.16 -0.04 0.93 0.87 2abjJ1 LEU 184 HD23 0.01 0.01 -0.05 -0.04 0.89 0.81 2abjJ1 LEU 185 H 0.03 0.24 0.26 -0.55 8.37 8.35 2abjJ1 LEU 185 HA -0.02 0.35 1.06 -0.75 4.35 4.99 2abjJ1 LEU 185 HB2 -0.14 -0.08 0.11 -0.04 1.64 1.49 2abjJ1 LEU 185 HB3 -0.06 0.04 -0.00 -0.04 1.64 1.57 2abjJ1 LEU 185 HG -0.04 -0.02 -0.26 -0.04 1.64 1.28 2abjJ1 LEU 185 HD13 -0.03 -0.01 -0.19 -0.04 0.93 0.66 2abjJ1 LEU 185 HD23 -0.04 0.03 -0.16 -0.04 0.89 0.67 2abjJ1 SER 186 H -0.01 0.61 0.25 -0.55 8.46 8.76 2abjJ1 SER 186 HA -0.22 0.27 0.96 -0.75 4.49 4.75 2abjJ1 SER 186 HB2 -0.37 0.00 -0.22 -0.04 3.95 3.32 2abjJ1 SER 186 HB3 -0.15 -0.12 0.05 -0.04 3.93 3.67 2abjJ1 PRO 187 HA 0.04 0.16 0.83 -0.51 4.44 4.96 2abjJ1 PRO 187 HB2 0.06 -0.06 0.02 -0.04 2.28 2.26 2abjJ1 PRO 187 HB3 0.12 0.14 0.14 -0.04 2.02 2.38 2abjJ1 PRO 187 HG2 0.30 0.00 0.04 -0.04 2.03 2.34 2abjJ1 PRO 187 HG3 0.39 0.13 0.08 -0.04 2.03 2.58 2abjJ1 PRO 187 HD2 -0.09 0.22 0.17 -0.04 3.68 3.94 2abjJ1 PRO 187 HD3 -0.08 0.04 0.06 -0.04 3.65 3.63 2abjJ1 VAL 188 H 0.04 0.74 0.51 -0.55 8.24 8.98 2abjJ1 VAL 188 HA -0.01 0.08 0.82 -0.75 4.13 4.26 2abjJ1 VAL 188 HB 0.08 -0.06 -0.04 -0.04 2.12 2.06 2abjJ1 VAL 188 HG13 0.16 -0.01 -0.04 -0.04 0.97 1.04 2abjJ1 VAL 188 HG23 0.26 0.05 0.01 -0.04 0.95 1.24 2abjJ1 GLY 189 H -0.05 0.08 0.06 -0.55 8.43 7.98 2abjJ1 GLY 189 HA2 -0.02 0.12 0.87 -0.51 4.01 4.47 2abjJ1 GLY 189 HA3 -0.09 0.08 0.38 -0.51 4.01 3.87 2abjJ1 PRO 190 HA -0.25 0.06 0.65 -0.51 4.44 4.39 2abjJ1 PRO 190 HB2 -1.15 0.07 0.05 -0.04 2.28 1.21 2abjJ1 PRO 190 HB3 -0.77 0.02 0.18 -0.04 2.02 1.41 2abjJ1 PRO 190 HG2 -0.24 0.08 0.11 -0.04 2.03 1.93 2abjJ1 PRO 190 HG3 -0.19 -0.08 0.05 -0.04 2.03 1.77 2abjJ1 PRO 190 HD2 -0.13 0.08 0.23 -0.04 3.68 3.83 2abjJ1 PRO 190 HD3 -0.09 0.09 0.05 -0.04 3.65 3.66 2abjJ1 TYR 191 H -0.02 0.07 0.25 -0.55 8.29 8.04 2abjJ1 TYR 191 HA -0.06 0.20 0.87 -0.75 4.56 4.82 2abjJ1 TYR 191 HB2 0.06 -0.00 0.16 -0.04 3.06 3.24 2abjJ1 TYR 191 HB3 0.06 -0.02 0.09 -0.04 2.98 3.07 2abjJ1 TYR 191 HD2 -0.01 0.04 0.01 -0.04 7.15 7.15 2abjJ1 TYR 191 HE2 -0.06 0.06 -0.09 -0.04 6.85 6.72 2abjJ1 PHE 192 H -0.35 -0.04 0.10 -0.55 8.34 7.50 2abjJ1 PHE 192 HA 0.10 0.07 0.78 -0.75 4.62 4.81 2abjJ1 PHE 192 HB2 -0.13 0.11 -0.33 -0.04 3.15 2.75 2abjJ1 PHE 192 HB3 -0.17 -0.07 -0.01 -0.04 3.06 2.76 2abjJ1 PHE 192 HD2 -0.05 -0.01 -0.20 -0.04 7.28 6.97 2abjJ1 PHE 192 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.30 2abjJ1 PHE 192 HZ -0.03 0.04 0.01 -0.04 7.32 7.30 2abjJ1 SER 193 H 0.21 0.88 0.19 -0.55 8.46 9.18 2abjJ1 SER 193 HA 0.08 0.07 0.72 -0.75 4.49 4.60 2abjJ1 SER 193 HB2 0.05 0.11 -0.44 -0.04 3.95 3.63 2abjJ1 SER 193 HB3 0.07 0.02 -0.09 -0.04 3.93 3.88 2abjJ1 SER 194 H 0.05 0.17 0.12 -0.55 8.46 8.27 2abjJ1 SER 194 HA 0.03 0.02 0.34 -0.75 4.49 4.13 2abjJ1 SER 194 HB2 0.04 0.13 -0.01 -0.04 3.95 4.07 2abjJ1 SER 194 HB3 0.02 -0.00 0.20 -0.04 3.93 4.12 2abjJ1 GLY 195 H 0.07 0.04 -0.37 -0.55 8.43 7.63 2abjJ1 GLY 195 HA2 -0.04 -0.03 0.26 -0.51 4.01 3.69 2abjJ1 GLY 195 HA3 -0.02 0.14 0.55 -0.51 4.01 4.17 2abjJ1 THR 196 H 0.03 0.59 -0.32 -0.55 8.28 8.03 2abjJ1 THR 196 HA -0.11 0.15 0.96 -0.75 4.39 4.64 2abjJ1 THR 196 HB 0.07 -0.02 0.13 -0.04 4.32 4.45 2abjJ1 THR 196 HG23 0.00 0.00 -0.11 -0.04 1.22 1.08 2abjJ1 PHE 197 H 0.02 0.10 0.16 -0.55 8.34 8.07 2abjJ1 PHE 197 HA 0.18 0.00 0.57 -0.75 4.62 4.62 2abjJ1 PHE 197 HB2 0.04 -0.01 0.11 -0.04 3.15 3.25 2abjJ1 PHE 197 HB3 0.07 0.03 -0.07 -0.04 3.06 3.05 2abjJ1 PHE 197 HD2 0.07 0.03 0.06 -0.04 7.28 7.40 2abjJ1 PHE 197 HE2 0.02 0.05 -0.06 -0.04 7.38 7.35 2abjJ1 PHE 197 HZ -0.05 0.02 -0.10 -0.04 7.32 7.15 2abjJ1 ASN 198 H 0.33 0.18 0.12 -0.55 8.53 8.61 2abjJ1 ASN 198 HA 0.14 0.20 0.85 -0.75 4.76 5.20 2abjJ1 ASN 198 HB2 0.16 0.07 0.25 -0.04 2.88 3.31 2abjJ1 ASN 198 HB3 0.11 0.01 0.08 -0.04 2.79 2.94 2abjJ1 ASN 198 HD21 0.08 -0.05 -0.05 -0.04 7.03 6.97 2abjJ1 ASN 198 HD22 0.09 0.01 0.07 -0.04 7.74 7.87 2abjJ1 PRO 199 HA 0.04 0.20 0.35 -0.51 4.44 4.53 2abjJ1 PRO 199 HB2 0.04 -0.06 -0.11 -0.04 2.28 2.11 2abjJ1 PRO 199 HB3 0.04 -0.06 -0.10 -0.04 2.02 1.86 2abjJ1 PRO 199 HG2 0.07 0.03 -0.01 -0.04 2.03 2.07 2abjJ1 PRO 199 HG3 0.08 0.01 -0.02 -0.04 2.03 2.06 2abjJ1 PRO 199 HD2 0.11 0.15 0.14 -0.04 3.68 4.03 2abjJ1 PRO 199 HD3 0.14 0.16 -0.16 -0.04 3.65 3.74 2abjJ1 VAL 200 H 0.03 0.46 0.36 -0.55 8.24 8.54 2abjJ1 VAL 200 HA 0.05 0.26 1.06 -0.75 4.13 4.74 2abjJ1 VAL 200 HB 0.03 -0.03 0.01 -0.04 2.12 2.09 2abjJ1 VAL 200 HG13 0.05 0.04 -0.09 -0.04 0.97 0.93 2abjJ1 VAL 200 HG23 0.02 0.02 -0.07 -0.04 0.95 0.88 2abjJ1 SER 201 H 0.04 0.21 0.24 -0.55 8.46 8.41 2abjJ1 SER 201 HA 0.04 0.18 1.03 -0.75 4.49 4.99 2abjJ1 SER 201 HB2 0.06 0.06 0.22 -0.04 3.95 4.24 2abjJ1 SER 201 HB3 0.08 0.04 -0.02 -0.04 3.93 3.99 2abjJ1 LEU 202 H 0.04 0.72 0.35 -0.55 8.37 8.94 2abjJ1 LEU 202 HA 0.04 0.32 0.94 -0.75 4.35 4.90 2abjJ1 LEU 202 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.63 2abjJ1 LEU 202 HB3 -0.04 -0.05 -0.15 -0.04 1.64 1.36 2abjJ1 LEU 202 HG -0.01 0.07 -0.13 -0.04 1.64 1.53 2abjJ1 LEU 202 HD13 -0.04 -0.01 -0.16 -0.04 0.93 0.68 2abjJ1 LEU 202 HD23 0.00 0.00 -0.39 -0.04 0.89 0.46 2abjJ1 TRP 203 H 0.15 0.57 0.38 -0.55 7.97 8.52 2abjJ1 TRP 203 HA -0.02 0.15 0.91 -0.75 4.62 4.91 2abjJ1 TRP 203 HB2 -0.04 0.09 0.06 -0.04 3.23 3.29 2abjJ1 TRP 203 HB3 -0.10 -0.03 0.20 -0.04 3.23 3.26 2abjJ1 TRP 203 HD1 -0.06 -0.02 -0.04 -0.04 7.22 7.05 2abjJ1 TRP 203 HE1 0.15 -0.05 -0.09 -0.04 10.20 10.17 2abjJ1 TRP 203 HE3 0.00 0.02 0.00 -0.04 7.59 7.57 2abjJ1 TRP 203 HZ2 0.05 -0.04 -0.07 -0.04 7.44 7.34 2abjJ1 TRP 203 HZ3 0.01 0.02 -0.06 -0.04 7.13 7.05 2abjJ1 TRP 203 HH2 0.01 -0.02 -0.06 -0.04 7.19 7.08 2abjJ1 ALA 204 H -0.37 0.80 0.29 -0.55 8.40 8.57 2abjJ1 ALA 204 HA -0.24 0.24 1.03 -0.75 4.34 4.61 2abjJ1 ALA 204 HB3 -0.16 -0.01 0.04 -0.04 1.41 1.23 2abjJ1 ASN 205 H -0.25 0.31 0.09 -0.55 8.53 8.13 2abjJ1 ASN 205 HA -0.26 0.17 0.89 -0.75 4.76 4.81 2abjJ1 ASN 205 HB2 -0.44 0.06 -0.03 -0.04 2.88 2.43 2abjJ1 ASN 205 HB3 0.18 0.01 0.17 -0.04 2.79 3.11 2abjJ1 ASN 205 HD21 0.04 0.03 -0.01 -0.04 7.03 7.04 2abjJ1 ASN 205 HD22 0.55 0.04 -0.01 -0.04 7.74 8.28 2abjJ1 PRO 206 HA 0.10 0.16 0.45 -0.51 4.44 4.64 2abjJ1 PRO 206 HB2 0.11 0.05 0.04 -0.04 2.28 2.44 2abjJ1 PRO 206 HB3 0.06 -0.01 0.07 -0.04 2.02 2.10 2abjJ1 PRO 206 HG2 -0.07 0.04 0.00 -0.04 2.03 1.96 2abjJ1 PRO 206 HG3 -0.19 0.04 0.05 -0.04 2.03 1.89 2abjJ1 PRO 206 HD2 -0.15 0.08 0.24 -0.04 3.68 3.80 2abjJ1 PRO 206 HD3 -0.02 0.18 0.08 -0.04 3.65 3.85 2abjJ1 LYS 207 H -0.12 -0.00 -0.52 -0.55 8.42 7.23 2abjJ1 LYS 207 HA -0.09 0.08 0.46 -0.75 4.32 4.02 2abjJ1 LYS 207 HB2 -0.41 -0.04 0.01 -0.04 1.87 1.39 2abjJ1 LYS 207 HB3 -0.41 0.03 -0.03 -0.04 1.79 1.34 2abjJ1 LYS 207 HG2 -0.10 0.03 0.02 -0.04 1.46 1.37 2abjJ1 LYS 207 HG3 -0.11 -0.05 -0.01 -0.04 1.46 1.25 2abjJ1 LYS 207 HD2 -0.11 -0.00 -0.01 -0.04 1.69 1.53 2abjJ1 LYS 207 HD3 -0.10 0.02 -0.00 -0.04 1.68 1.55 2abjJ1 LYS 207 HE2 -0.05 0.00 -0.00 -0.04 2.99 2.90 2abjJ1 LYS 207 HE3 -0.05 -0.02 -0.00 -0.04 2.99 2.88 2abjJ1 TYR 208 H 0.06 0.28 -0.14 -0.55 8.29 7.94 2abjJ1 TYR 208 HA 0.20 0.16 0.89 -0.75 4.56 5.06 2abjJ1 TYR 208 HB2 0.35 0.01 0.05 -0.04 3.06 3.42 2abjJ1 TYR 208 HB3 0.47 0.05 0.04 -0.04 2.98 3.49 2abjJ1 TYR 208 HD2 0.18 0.08 0.03 -0.04 7.15 7.40 2abjJ1 TYR 208 HE2 0.27 0.02 -0.04 -0.04 6.85 7.05 2abjJ1 VAL 209 H 0.37 0.25 0.15 -0.55 8.24 8.46 2abjJ1 VAL 209 HA 0.42 0.24 0.91 -0.75 4.13 4.94 2abjJ1 VAL 209 HB 0.25 0.06 -0.05 -0.04 2.12 2.34 2abjJ1 VAL 209 HG13 0.23 -0.00 -0.03 -0.04 0.97 1.13 2abjJ1 VAL 209 HG23 0.51 -0.04 -0.02 -0.04 0.95 1.36 2abjJ1 ARG 210 H 0.17 0.17 0.14 -0.55 8.46 8.38 2abjJ1 ARG 210 HA -0.71 0.12 0.55 -0.75 4.34 3.55 2abjJ1 ARG 210 HB2 -1.49 -0.06 0.11 -0.04 1.90 0.42 2abjJ1 ARG 210 HB3 -0.49 0.00 0.10 -0.04 1.80 1.37 2abjJ1 ARG 210 HG2 -0.75 0.04 -0.01 -0.04 1.67 0.91 2abjJ1 ARG 210 HG3 -1.72 -0.00 0.06 -0.04 1.67 -0.03 2abjJ1 ARG 210 HD2 -0.62 0.05 -0.00 -0.04 3.22 2.61 2abjJ1 ARG 210 HD3 -1.11 -0.05 0.01 -0.04 3.22 2.03 2abjJ1 ALA 211 H 0.01 0.22 0.07 -0.55 8.40 8.15 2abjJ1 ALA 211 HA -0.51 0.11 0.67 -0.75 4.34 3.86 2abjJ1 ALA 211 HB3 -0.39 0.03 -0.05 -0.04 1.41 0.95 2abjJ1 TRP 212 H -0.91 0.16 0.17 -0.55 7.97 6.83 2abjJ1 TRP 212 HA -0.11 0.14 0.84 -0.75 4.62 4.74 2abjJ1 TRP 212 HB2 0.15 0.08 0.06 -0.04 3.23 3.48 2abjJ1 TRP 212 HB3 0.19 0.04 -0.11 -0.04 3.23 3.31 2abjJ1 TRP 212 HD1 0.02 0.32 -0.29 -0.04 7.22 7.23 2abjJ1 TRP 212 HE1 -0.00 0.09 -0.16 -0.04 10.20 10.09 2abjJ1 TRP 212 HE3 0.03 -0.05 -0.34 -0.04 7.59 7.18 2abjJ1 TRP 212 HZ2 -0.01 0.05 -0.02 -0.04 7.44 7.42 2abjJ1 TRP 212 HZ3 -0.03 0.16 -0.12 -0.04 7.13 7.10 2abjJ1 TRP 212 HH2 -0.02 0.06 -0.02 -0.04 7.19 7.17 2abjJ1 LYS 213 H 0.26 0.12 0.11 -0.55 8.42 8.35 2abjJ1 LYS 213 HA -0.02 0.07 0.52 -0.75 4.32 4.13 2abjJ1 LYS 213 HB2 0.17 0.01 0.10 -0.04 1.87 2.11 2abjJ1 LYS 213 HB3 0.08 0.07 0.07 -0.04 1.79 1.96 2abjJ1 LYS 213 HG2 0.07 -0.09 0.06 -0.04 1.46 1.45 2abjJ1 LYS 213 HG3 0.21 -0.00 0.06 -0.04 1.46 1.68 2abjJ1 LYS 213 HD2 0.06 0.03 0.04 -0.04 1.69 1.78 2abjJ1 LYS 213 HD3 0.01 0.14 0.03 -0.04 1.68 1.82 2abjJ1 LYS 213 HE2 0.05 -0.05 -0.05 -0.04 2.99 2.90 2abjJ1 LYS 213 HE3 0.16 -0.05 -0.01 -0.04 2.99 3.05 2abjJ1 GLY 214 H -0.01 0.17 0.18 -0.55 8.43 8.22 2abjJ1 GLY 214 HA2 0.03 0.02 0.38 -0.51 4.01 3.94 2abjJ1 GLY 214 HA3 0.15 0.13 0.71 -0.51 4.01 4.49 2abjJ1 GLY 215 H -0.28 0.36 -0.24 -0.55 8.43 7.73 2abjJ1 GLY 215 HA2 -0.29 0.19 0.59 -0.51 4.01 3.98 2abjJ1 GLY 215 HA3 -1.23 -0.12 0.39 -0.51 4.01 2.54 2abjJ1 THR 216 H -0.63 0.12 0.17 -0.55 8.28 7.39 2abjJ1 THR 216 HA -0.21 0.25 0.88 -0.75 4.39 4.56 2abjJ1 THR 216 HB -0.15 -0.03 0.18 -0.04 4.32 4.28 2abjJ1 THR 216 HG23 -0.11 0.03 -0.12 -0.04 1.22 0.98 2abjJ1 GLY 217 H -0.44 0.10 -0.01 -0.55 8.43 7.55 2abjJ1 GLY 217 HA2 -0.34 0.13 0.32 -0.51 4.01 3.61 2abjJ1 GLY 217 HA3 -0.34 0.01 0.21 -0.51 4.01 3.38 2abjJ1 ASP 218 H -0.19 0.12 -0.46 -0.55 8.40 7.33 2abjJ1 ASP 218 HA -0.12 0.16 0.42 -0.75 4.63 4.34 2abjJ1 ASP 218 HB2 -0.08 -0.01 0.12 -0.04 2.71 2.70 2abjJ1 ASP 218 HB3 -0.11 -0.13 -0.17 -0.04 2.70 2.25 2abjJ1 CYS 219 H -0.14 0.47 -0.36 -0.55 8.50 7.92 2abjJ1 CYS 219 HA -0.08 0.15 0.84 -0.75 4.58 4.74 2abjJ1 CYS 219 HB2 -0.09 0.10 0.08 -0.04 2.97 3.02 2abjJ1 CYS 219 HB3 -0.07 -0.07 0.08 -0.04 2.97 2.88 2abjJ1 LYS 220 H -0.10 0.17 0.09 -0.55 8.42 8.02 2abjJ1 LYS 220 HA -0.03 0.19 0.64 -0.75 4.32 4.37 2abjJ1 LYS 220 HB2 -0.21 -0.05 0.15 -0.04 1.87 1.72 2abjJ1 LYS 220 HB3 -0.52 0.18 0.36 -0.04 1.79 1.77 2abjJ1 LYS 220 HG2 -1.27 -0.02 -0.00 -0.04 1.46 0.14 2abjJ1 LYS 220 HG3 -0.19 0.02 -0.04 -0.04 1.46 1.20 2abjJ1 LYS 220 HD2 -0.14 -0.04 -0.01 -0.04 1.69 1.46 2abjJ1 LYS 220 HD3 -0.29 0.10 0.11 -0.04 1.68 1.57 2abjJ1 LYS 220 HE2 -0.02 -0.09 0.03 -0.04 2.99 2.87 2abjJ1 LYS 220 HE3 -0.23 0.03 -0.14 -0.04 2.99 2.61 2abjJ1 MET 221 H -0.01 0.30 -0.44 -0.55 8.47 7.78 2abjJ1 MET 221 HA 0.06 0.17 0.95 -0.75 4.52 4.95 2abjJ1 MET 221 HB2 -0.02 -0.00 0.12 -0.04 2.15 2.20 2abjJ1 MET 221 HB3 0.03 0.02 0.15 -0.04 2.03 2.18 2abjJ1 MET 221 HG2 -0.01 0.13 0.09 -0.04 2.63 2.79 2abjJ1 MET 221 HG3 -0.03 -0.15 -0.03 -0.04 2.56 2.31 2abjJ1 MET 221 HE3 -0.08 -0.01 0.03 -0.04 2.10 2.00 2abjJ1 GLY 222 H 0.18 0.48 0.12 -0.55 8.43 8.67 2abjJ1 GLY 222 HA2 0.44 0.04 0.22 -0.51 4.01 4.21 2abjJ1 GLY 222 HA3 0.21 0.09 0.27 -0.51 4.01 4.07 2abjJ1 GLY 223 H 0.10 0.22 -0.16 -0.55 8.43 8.05 2abjJ1 GLY 223 HA2 0.09 0.03 0.36 -0.51 4.01 3.98 2abjJ1 GLY 223 HA3 0.05 0.11 0.29 -0.51 4.01 3.96 2abjJ1 ASN 224 H -0.02 0.43 -0.28 -0.55 8.53 8.11 2abjJ1 ASN 224 HA -0.25 0.06 0.47 -0.75 4.76 4.29 2abjJ1 ASN 224 HB2 -0.84 0.10 0.04 -0.04 2.88 2.14 2abjJ1 ASN 224 HB3 -0.67 -0.02 0.07 -0.04 2.79 2.13 2abjJ1 ASN 224 HD21 -0.18 0.19 0.07 -0.04 7.03 7.07 2abjJ1 ASN 224 HD22 -0.16 0.11 0.18 -0.04 7.74 7.82 2abjJ1 TYR 225 H 0.15 0.51 -0.23 -0.55 8.29 8.17 2abjJ1 TYR 225 HA 0.03 0.15 0.68 -0.75 4.56 4.66 2abjJ1 TYR 225 HB2 0.09 0.10 0.07 -0.04 3.06 3.28 2abjJ1 TYR 225 HB3 0.08 -0.04 0.01 -0.04 2.98 2.99 2abjJ1 TYR 225 HD2 0.16 0.03 -0.06 -0.04 7.15 7.24 2abjJ1 TYR 225 HE2 0.07 -0.00 -0.12 -0.04 6.85 6.75 2abjJ1 GLY 226 H 0.15 0.31 0.07 -0.55 8.43 8.42 2abjJ1 GLY 226 HA2 0.11 0.05 0.44 -0.51 4.01 4.10 2abjJ1 GLY 226 HA3 0.10 0.10 0.32 -0.51 4.01 4.02 2abjJ1 SER 227 H 0.07 0.28 -0.31 -0.55 8.46 7.95 2abjJ1 SER 227 HA 0.11 0.08 0.50 -0.75 4.49 4.43 2abjJ1 SER 227 HB2 0.12 -0.02 0.12 -0.04 3.95 4.13 2abjJ1 SER 227 HB3 0.10 0.01 0.08 -0.04 3.93 4.08 2abjJ1 SER 228 H 0.12 0.43 -0.48 -0.55 8.46 7.98 2abjJ1 SER 228 HA 0.36 0.10 0.64 -0.75 4.49 4.84 2abjJ1 SER 228 HB2 0.50 -0.09 0.10 -0.04 3.95 4.41 2abjJ1 SER 228 HB3 -0.06 0.17 0.11 -0.04 3.93 4.11 2abjJ1 LEU 229 H 0.16 0.34 -0.15 -0.55 8.37 8.17 2abjJ1 LEU 229 HA 0.12 0.05 0.35 -0.75 4.35 4.12 2abjJ1 LEU 229 HB2 0.12 0.09 0.10 -0.04 1.64 1.92 2abjJ1 LEU 229 HB3 0.08 -0.01 0.00 -0.04 1.64 1.67 2abjJ1 LEU 229 HG 0.12 0.12 0.12 -0.04 1.64 1.95 2abjJ1 LEU 229 HD13 0.07 0.00 0.02 -0.04 0.93 0.98 2abjJ1 LEU 229 HD23 0.10 -0.02 -0.01 -0.04 0.89 0.92 2abjJ1 PHE 230 H 0.23 0.22 -0.25 -0.55 8.34 7.99 2abjJ1 PHE 230 HA -0.01 0.08 0.42 -0.75 4.62 4.36 2abjJ1 PHE 230 HB2 0.03 0.06 0.07 -0.04 3.15 3.27 2abjJ1 PHE 230 HB3 -0.05 0.03 0.04 -0.04 3.06 3.04 2abjJ1 PHE 230 HD2 -0.01 0.01 -0.13 -0.04 7.28 7.10 2abjJ1 PHE 230 HE2 0.15 0.01 -0.03 -0.04 7.38 7.46 2abjJ1 PHE 230 HZ 0.09 0.01 -0.02 -0.04 7.32 7.36 2abjJ1 ALA 231 H 0.01 0.21 -0.17 -0.55 8.40 7.91 2abjJ1 ALA 231 HA -0.33 0.03 0.46 -0.75 4.34 3.76 2abjJ1 ALA 231 HB3 -0.34 0.04 0.08 -0.04 1.41 1.15 2abjJ1 GLN 232 H 0.03 0.42 -0.26 -0.55 8.47 8.11 2abjJ1 GLN 232 HA -0.05 -0.02 0.42 -0.75 4.36 3.96 2abjJ1 GLN 232 HB2 0.10 -0.04 0.06 -0.04 2.15 2.23 2abjJ1 GLN 232 HB3 0.05 0.11 0.13 -0.04 2.02 2.27 2abjJ1 GLN 232 HG2 0.05 -0.01 -0.02 -0.04 2.40 2.38 2abjJ1 GLN 232 HG3 -0.01 0.03 -0.23 -0.04 2.39 2.14 2abjJ1 GLN 232 HE21 0.00 0.48 0.06 -0.04 6.97 7.47 2abjJ1 GLN 232 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.61 2abjJ1 CYS 233 H -0.12 0.52 -0.10 -0.55 8.50 8.25 2abjJ1 CYS 233 HA -0.13 0.06 0.55 -0.75 4.58 4.30 2abjJ1 CYS 233 HB2 -0.31 0.10 0.19 -0.04 2.97 2.91 2abjJ1 CYS 233 HB3 -0.22 -0.03 -0.00 -0.04 2.97 2.67 2abjJ1 GLU 234 H -0.32 0.50 -0.08 -0.55 8.60 8.15 2abjJ1 GLU 234 HA -0.35 0.03 0.45 -0.75 4.29 3.66 2abjJ1 GLU 234 HB2 -0.23 0.01 0.09 -0.04 2.09 1.93 2abjJ1 GLU 234 HB3 -0.15 0.08 0.14 -0.04 1.99 2.02 2abjJ1 GLU 234 HG2 -0.57 0.00 -0.24 -0.04 2.34 1.50 2abjJ1 GLU 234 HG3 -0.23 -0.01 -0.01 -0.04 2.34 2.05 2abjJ1 ASP 235 H -0.32 0.59 -0.21 -0.55 8.40 7.91 2abjJ1 ASP 235 HA -0.73 -0.06 0.41 -0.75 4.63 3.50 2abjJ1 ASP 235 HB2 0.01 -0.10 -0.02 -0.04 2.71 2.56 2abjJ1 ASP 235 HB3 -0.12 0.10 0.14 -0.04 2.70 2.77 2abjJ1 VAL 236 H -0.19 0.50 -0.19 -0.55 8.24 7.81 2abjJ1 VAL 236 HA -0.11 0.27 0.48 -0.75 4.13 4.02 2abjJ1 VAL 236 HB -0.12 0.06 0.19 -0.04 2.12 2.21 2abjJ1 VAL 236 HG13 -0.07 -0.02 -0.07 -0.04 0.97 0.77 2abjJ1 VAL 236 HG23 -0.05 0.04 0.07 -0.04 0.95 0.97 2abjJ1 ASP 237 H -0.26 0.56 -0.14 -0.55 8.40 8.01 2abjJ1 ASP 237 HA -0.14 0.00 0.41 -0.75 4.63 4.14 2abjJ1 ASP 237 HB2 -0.29 0.09 0.15 -0.04 2.71 2.61 2abjJ1 ASP 237 HB3 -0.19 -0.07 0.04 -0.04 2.70 2.44 2abjJ1 ASN 238 H -0.40 0.35 -0.63 -0.55 8.53 7.32 2abjJ1 ASN 238 HA -0.18 0.14 0.83 -0.75 4.76 4.80 2abjJ1 ASN 238 HB2 -0.91 0.08 0.07 -0.04 2.88 2.08 2abjJ1 ASN 238 HB3 -0.21 -0.09 0.13 -0.04 2.79 2.58 2abjJ1 ASN 238 HD21 -0.56 -0.11 -0.08 -0.04 7.03 6.24 2abjJ1 ASN 238 HD22 -1.19 0.53 -0.01 -0.04 7.74 7.03 2abjJ1 GLY 239 H -0.12 0.55 -0.28 -0.55 8.43 8.03 2abjJ1 GLY 239 HA2 -0.04 0.05 0.29 -0.51 4.01 3.80 2abjJ1 GLY 239 HA3 -0.02 -0.02 0.30 -0.51 4.01 3.76 2abjJ1 CYS 240 H -0.08 0.50 -0.13 -0.55 8.50 8.25 2abjJ1 CYS 240 HA 0.04 0.06 0.79 -0.75 4.58 4.71 2abjJ1 CYS 240 HB2 0.04 0.05 -0.13 -0.04 2.97 2.90 2abjJ1 CYS 240 HB3 0.10 0.02 -0.17 -0.04 2.97 2.87 2abjJ1 GLN 241 H 0.03 0.41 0.31 -0.55 8.47 8.68 2abjJ1 GLN 241 HA 0.01 0.19 0.70 -0.75 4.36 4.50 2abjJ1 GLN 241 HB2 0.03 -0.07 0.17 -0.04 2.15 2.24 2abjJ1 GLN 241 HB3 0.03 -0.00 0.03 -0.04 2.02 2.04 2abjJ1 GLN 241 HG2 0.04 0.06 0.02 -0.04 2.40 2.49 2abjJ1 GLN 241 HG3 0.02 0.05 -0.06 -0.04 2.39 2.37 2abjJ1 GLN 241 HE21 0.03 0.12 -0.02 -0.04 6.97 7.06 2abjJ1 GLN 241 HE22 0.02 0.02 -0.16 -0.04 7.69 7.52 2abjJ1 GLN 242 H 0.03 0.35 0.23 -0.55 8.47 8.53 2abjJ1 GLN 242 HA 0.01 0.19 0.78 -0.75 4.36 4.60 2abjJ1 GLN 242 HB2 0.02 -0.01 -0.13 -0.04 2.15 1.98 2abjJ1 GLN 242 HB3 0.02 -0.06 -0.03 -0.04 2.02 1.92 2abjJ1 GLN 242 HG2 0.03 0.05 -0.50 -0.04 2.40 1.93 2abjJ1 GLN 242 HG3 0.03 -0.01 -0.16 -0.04 2.39 2.21 2abjJ1 GLN 242 HE21 0.06 -0.06 0.07 -0.04 6.97 6.98 2abjJ1 GLN 242 HE22 0.03 0.55 0.17 -0.04 7.69 8.41 2abjJ1 VAL 243 H -0.08 0.13 0.18 -0.55 8.24 7.92 2abjJ1 VAL 243 HA -0.13 0.19 0.93 -0.75 4.13 4.36 2abjJ1 VAL 243 HB -0.88 -0.06 0.10 -0.04 2.12 1.24 2abjJ1 VAL 243 HG13 -1.18 0.03 -0.13 -0.04 0.97 -0.36 2abjJ1 VAL 243 HG23 -0.17 0.01 -0.19 -0.04 0.95 0.57 2abjJ1 LEU 244 H -0.20 0.53 0.13 -0.55 8.37 8.28 2abjJ1 LEU 244 HA -0.13 0.16 0.94 -0.75 4.35 4.56 2abjJ1 LEU 244 HB2 -0.10 -0.03 -0.06 -0.04 1.64 1.41 2abjJ1 LEU 244 HB3 -0.14 -0.01 -0.05 -0.04 1.64 1.39 2abjJ1 LEU 244 HG -0.09 0.00 -0.32 -0.04 1.64 1.19 2abjJ1 LEU 244 HD13 -0.05 0.02 -0.10 -0.04 0.93 0.77 2abjJ1 LEU 244 HD23 -0.16 -0.01 -0.14 -0.04 0.89 0.55 2abjJ1 TRP 245 H 0.10 0.63 0.29 -0.55 7.97 8.44 2abjJ1 TRP 245 HA 0.09 0.11 0.60 -0.75 4.62 4.67 2abjJ1 TRP 245 HB2 0.03 -0.13 0.28 -0.04 3.23 3.36 2abjJ1 TRP 245 HB3 0.07 -0.03 0.07 -0.04 3.23 3.30 2abjJ1 TRP 245 HD1 0.03 -0.01 -0.15 -0.04 7.22 7.05 2abjJ1 TRP 245 HE1 0.06 0.00 0.08 -0.04 10.20 10.30 2abjJ1 TRP 245 HE3 0.15 0.03 -0.09 -0.04 7.59 7.63 2abjJ1 TRP 245 HZ2 0.06 0.01 0.02 -0.04 7.44 7.48 2abjJ1 TRP 245 HZ3 0.18 -0.02 -0.24 -0.04 7.13 7.01 2abjJ1 TRP 245 HH2 0.04 -0.01 0.06 -0.04 7.19 7.23 2abjJ1 LEU 246 H 0.28 0.25 0.29 -0.55 8.37 8.64 2abjJ1 LEU 246 HA 0.16 0.41 0.88 -0.75 4.35 5.04 2abjJ1 LEU 246 HB2 0.15 0.04 0.06 -0.04 1.64 1.84 2abjJ1 LEU 246 HB3 0.15 -0.07 -0.01 -0.04 1.64 1.68 2abjJ1 LEU 246 HG -0.01 0.11 -0.15 -0.04 1.64 1.54 2abjJ1 LEU 246 HD13 -0.04 -0.03 -0.16 -0.04 0.93 0.66 2abjJ1 LEU 246 HD23 -0.08 0.01 -0.25 -0.04 0.89 0.53 2abjJ1 TYR 247 H 0.20 0.35 0.25 -0.55 8.29 8.53 2abjJ1 TYR 247 HA 0.11 0.17 0.89 -0.75 4.56 4.98 2abjJ1 TYR 247 HB2 0.11 0.07 -0.20 -0.04 3.06 2.99 2abjJ1 TYR 247 HB3 0.06 -0.05 0.02 -0.04 2.98 2.97 2abjJ1 TYR 247 HD2 0.07 0.02 0.00 -0.04 7.15 7.20 2abjJ1 TYR 247 HE2 0.12 0.01 0.06 -0.04 6.85 6.99 2abjJ1 GLY 248 H -0.55 0.20 0.16 -0.55 8.43 7.70 2abjJ1 GLY 248 HA2 -0.44 0.09 0.40 -0.51 4.01 3.56 2abjJ1 GLY 248 HA3 -0.27 0.07 0.56 -0.51 4.01 3.85 2abjJ1 ARG 249 H -0.20 0.17 0.19 -0.55 8.46 8.07 2abjJ1 ARG 249 HA -0.28 0.16 0.44 -0.75 4.34 3.92 2abjJ1 ARG 249 HB2 -0.14 -0.01 0.08 -0.04 1.90 1.80 2abjJ1 ARG 249 HB3 -0.14 0.07 0.09 -0.04 1.80 1.78 2abjJ1 ARG 249 HG2 -0.13 0.03 0.04 -0.04 1.67 1.58 2abjJ1 ARG 249 HG3 -0.13 -0.05 0.12 -0.04 1.67 1.57 2abjJ1 ARG 249 HD2 -0.08 0.01 0.03 -0.04 3.22 3.14 2abjJ1 ARG 249 HD3 -0.07 0.04 0.03 -0.04 3.22 3.17 2abjJ1 ASP 250 H -0.19 0.02 -0.12 -0.55 8.40 7.56 2abjJ1 ASP 250 HA -0.14 0.14 0.48 -0.75 4.63 4.36 2abjJ1 ASP 250 HB2 -0.10 -0.02 0.02 -0.04 2.71 2.58 2abjJ1 ASP 250 HB3 -0.05 -0.03 -0.03 -0.04 2.70 2.56 2abjJ1 HIS 251 H -0.30 0.33 -0.66 -0.55 8.41 7.23 2abjJ1 HIS 251 HA 0.02 0.10 0.20 -0.75 4.63 4.19 2abjJ1 HIS 251 HB2 0.01 -0.06 0.16 -0.04 3.26 3.33 2abjJ1 HIS 251 HB3 0.00 -0.01 0.10 -0.04 3.20 3.25 2abjJ1 HIS 251 HD2 0.03 0.03 -0.03 -0.04 6.97 6.96 2abjJ1 HIS 251 HE1 0.02 -0.02 -0.00 -0.04 7.75 7.70 2abjJ1 GLN 252 H 0.05 0.45 0.08 -0.55 8.47 8.50 2abjJ1 GLN 252 HA 0.05 0.07 0.56 -0.75 4.36 4.28 2abjJ1 GLN 252 HB2 0.15 0.02 0.15 -0.04 2.15 2.43 2abjJ1 GLN 252 HB3 0.12 0.09 -0.03 -0.04 2.02 2.17 2abjJ1 GLN 252 HG2 -0.00 -0.04 -0.07 -0.04 2.40 2.24 2abjJ1 GLN 252 HG3 -0.03 -0.08 0.01 -0.04 2.39 2.25 2abjJ1 GLN 252 HE21 -0.80 0.01 -0.02 -0.04 6.97 6.12 2abjJ1 GLN 252 HE22 -0.41 -0.03 -0.03 -0.04 7.69 7.18 2abjJ1 ILE 253 H 0.00 0.67 0.40 -0.55 8.25 8.76 2abjJ1 ILE 253 HA 0.02 0.14 0.76 -0.75 4.18 4.34 2abjJ1 ILE 253 HB -0.07 -0.01 -0.10 -0.04 1.89 1.67 2abjJ1 ILE 253 HG12 -0.09 0.12 -0.09 -0.04 1.49 1.40 2abjJ1 ILE 253 HG13 -0.11 0.03 -0.08 -0.04 1.21 1.01 2abjJ1 ILE 253 HG23 -0.11 -0.02 -0.19 -0.04 0.93 0.57 2abjJ1 ILE 253 HD13 -0.19 -0.01 -0.20 -0.04 0.88 0.45 2abjJ1 THR 254 H 0.09 0.45 0.24 -0.55 8.28 8.51 2abjJ1 THR 254 HA 0.01 0.17 0.89 -0.75 4.39 4.70 2abjJ1 THR 254 HB 0.00 -0.04 -0.08 -0.04 4.32 4.17 2abjJ1 THR 254 HG23 0.11 0.04 -0.23 -0.04 1.22 1.10 2abjJ1 GLU 255 H 0.19 0.22 0.32 -0.55 8.60 8.78 2abjJ1 GLU 255 HA 0.04 0.10 0.80 -0.75 4.29 4.47 2abjJ1 GLU 255 HB2 0.17 -0.04 0.02 -0.04 2.09 2.20 2abjJ1 GLU 255 HB3 0.13 0.22 0.03 -0.04 1.99 2.33 2abjJ1 GLU 255 HG2 -0.02 0.16 -0.07 -0.04 2.34 2.37 2abjJ1 GLU 255 HG3 -0.03 -0.03 -0.23 -0.04 2.34 2.01 2abjJ1 VAL 256 H 0.10 0.59 0.06 -0.55 8.24 8.43 2abjJ1 VAL 256 HA 0.07 0.19 1.02 -0.75 4.13 4.66 2abjJ1 VAL 256 HB 0.05 -0.02 0.04 -0.04 2.12 2.14 2abjJ1 VAL 256 HG13 0.02 -0.00 -0.22 -0.04 0.97 0.72 2abjJ1 VAL 256 HG23 -0.01 -0.01 -0.23 -0.04 0.95 0.66 2abjJ1 GLY 257 H 0.11 0.70 0.24 -0.55 8.43 8.94 2abjJ1 GLY 257 HA2 0.42 0.00 0.41 -0.51 4.01 4.33 2abjJ1 GLY 257 HA3 0.18 -0.00 0.54 -0.51 4.01 4.21 2abjJ1 THR 258 H 0.15 0.14 0.18 -0.55 8.28 8.19 2abjJ1 THR 258 HA 0.21 0.21 0.77 -0.75 4.39 4.82 2abjJ1 THR 258 HB 0.17 -0.01 0.18 -0.04 4.32 4.61 2abjJ1 THR 258 HG23 0.26 0.01 -0.06 -0.04 1.22 1.38 2abjJ1 MET 259 H 0.13 0.46 -0.39 -0.55 8.47 8.13 2abjJ1 MET 259 HA 0.07 0.17 0.99 -0.75 4.52 4.99 2abjJ1 MET 259 HB2 0.06 0.19 0.08 -0.04 2.15 2.44 2abjJ1 MET 259 HB3 0.07 -0.10 0.00 -0.04 2.03 1.96 2abjJ1 MET 259 HG2 0.01 -0.08 -0.49 -0.04 2.63 2.03 2abjJ1 MET 259 HG3 0.01 -0.08 -0.39 -0.04 2.56 2.06 2abjJ1 MET 259 HE3 0.01 0.01 -0.11 -0.04 2.10 1.97 2abjJ1 ASN 260 H 0.07 0.45 0.36 -0.55 8.53 8.87 2abjJ1 ASN 260 HA -0.02 0.15 0.83 -0.75 4.76 4.97 2abjJ1 ASN 260 HB2 0.11 -0.10 0.17 -0.04 2.88 3.01 2abjJ1 ASN 260 HB3 -0.13 0.11 0.09 -0.04 2.79 2.82 2abjJ1 ASN 260 HD21 -0.04 0.50 0.15 -0.04 7.03 7.59 2abjJ1 ASN 260 HD22 -0.06 0.03 0.13 -0.04 7.74 7.80 2abjJ1 LEU 261 H -0.17 0.29 0.27 -0.55 8.37 8.21 2abjJ1 LEU 261 HA -0.09 0.16 0.83 -0.75 4.35 4.49 2abjJ1 LEU 261 HB2 -0.06 -0.13 -0.23 -0.04 1.64 1.18 2abjJ1 LEU 261 HB3 -0.16 0.14 0.01 -0.04 1.64 1.59 2abjJ1 LEU 261 HG -0.10 -0.07 -0.34 -0.04 1.64 1.09 2abjJ1 LEU 261 HD13 -0.22 0.01 -0.42 -0.04 0.93 0.25 2abjJ1 LEU 261 HD23 -0.11 0.00 -0.16 -0.04 0.89 0.58 2abjJ1 PHE 262 H -0.19 0.65 0.36 -0.55 8.34 8.60 2abjJ1 PHE 262 HA -0.30 0.36 1.04 -0.75 4.62 4.97 2abjJ1 PHE 262 HB2 -1.36 0.02 0.03 -0.04 3.15 1.80 2abjJ1 PHE 262 HB3 -0.83 -0.04 -0.11 -0.04 3.06 2.03 2abjJ1 PHE 262 HD2 -0.11 0.03 -0.27 -0.04 7.28 6.88 2abjJ1 PHE 262 HE2 0.00 -0.07 -0.17 -0.04 7.38 7.09 2abjJ1 PHE 262 HZ -0.00 0.08 -0.01 -0.04 7.32 7.35 2abjJ1 LEU 263 H -0.19 0.85 0.32 -0.55 8.37 8.80 2abjJ1 LEU 263 HA -0.21 0.17 1.06 -0.75 4.35 4.62 2abjJ1 LEU 263 HB2 -0.41 0.00 -0.10 -0.04 1.64 1.10 2abjJ1 LEU 263 HB3 -0.70 -0.05 0.05 -0.04 1.64 0.90 2abjJ1 LEU 263 HG -0.39 -0.03 -0.10 -0.04 1.64 1.08 2abjJ1 LEU 263 HD13 -1.38 -0.01 -0.18 -0.04 0.93 -0.68 2abjJ1 LEU 263 HD23 -0.18 0.01 -0.08 -0.04 0.89 0.60 2abjJ1 TYR 264 H 0.08 0.83 0.36 -0.55 8.29 9.02 2abjJ1 TYR 264 HA 0.05 0.32 1.10 -0.75 4.56 5.27 2abjJ1 TYR 264 HB2 0.12 -0.04 0.01 -0.04 3.06 3.11 2abjJ1 TYR 264 HB3 0.10 -0.11 0.26 -0.04 2.98 3.19 2abjJ1 TYR 264 HD2 -0.07 0.04 -0.05 -0.04 7.15 7.03 2abjJ1 TYR 264 HE2 -0.35 -0.00 -0.11 -0.04 6.85 6.35 2abjJ1 TRP 265 H 0.39 0.74 0.42 -0.55 7.97 8.98 2abjJ1 TRP 265 HA -0.22 0.09 0.92 -0.75 4.62 4.66 2abjJ1 TRP 265 HB2 -0.06 0.15 -0.07 -0.04 3.23 3.21 2abjJ1 TRP 265 HB3 -0.05 -0.08 -0.44 -0.04 3.23 2.62 2abjJ1 TRP 265 HD1 0.01 0.21 0.05 -0.04 7.22 7.45 2abjJ1 TRP 265 HE1 0.02 -0.05 -0.17 -0.04 10.20 9.97 2abjJ1 TRP 265 HE3 -0.02 0.00 -0.18 -0.04 7.59 7.35 2abjJ1 TRP 265 HZ2 0.01 -0.02 -0.08 -0.04 7.44 7.31 2abjJ1 TRP 265 HZ3 -0.01 0.17 -0.19 -0.04 7.13 7.07 2abjJ1 TRP 265 HH2 0.01 -0.07 -0.06 -0.04 7.19 7.02 2abjJ1 ILE 266 H -0.07 0.86 0.30 -0.55 8.25 8.79 2abjJ1 ILE 266 HA -0.22 0.11 0.70 -0.75 4.18 4.02 2abjJ1 ILE 266 HB -0.18 0.01 0.19 -0.04 1.89 1.87 2abjJ1 ILE 266 HG12 -0.11 0.06 0.03 -0.04 1.49 1.43 2abjJ1 ILE 266 HG13 -0.09 0.05 0.01 -0.04 1.21 1.15 2abjJ1 ILE 266 HG23 -0.16 0.03 -0.27 -0.04 0.93 0.49 2abjJ1 ILE 266 HD13 -0.09 -0.01 -0.09 -0.04 0.88 0.66 2abjJ1 ASN 267 H -0.44 0.72 0.11 -0.55 8.53 8.38 2abjJ1 ASN 267 HA -1.84 0.14 0.41 -0.75 4.76 2.71 2abjJ1 ASN 267 HB2 -0.28 -0.09 0.12 -0.04 2.88 2.59 2abjJ1 ASN 267 HB3 -0.31 0.11 0.01 -0.04 2.79 2.56 2abjJ1 ASN 267 HD21 0.00 0.01 -0.07 -0.04 7.03 6.94 2abjJ1 ASN 267 HD22 0.06 0.05 -0.07 -0.04 7.74 7.73 2abjJ1 GLU 268 H -0.33 0.14 0.12 -0.55 8.60 7.98 2abjJ1 GLU 268 HA -0.21 0.17 0.34 -0.75 4.29 3.84 2abjJ1 GLU 268 HB2 -0.06 -0.02 0.06 -0.04 2.09 2.02 2abjJ1 GLU 268 HB3 -0.06 0.05 0.06 -0.04 1.99 2.00 2abjJ1 GLU 268 HG2 -0.01 0.01 0.02 -0.04 2.34 2.33 2abjJ1 GLU 268 HG3 -0.13 0.06 0.03 -0.04 2.34 2.26 2abjJ1 ASP 269 H -0.13 0.00 -0.29 -0.55 8.40 7.44 2abjJ1 ASP 269 HA -0.05 0.20 0.64 -0.75 4.63 4.67 2abjJ1 ASP 269 HB2 -0.04 -0.06 -0.02 -0.04 2.71 2.55 2abjJ1 ASP 269 HB3 -0.02 0.06 0.10 -0.04 2.70 2.80 2abjJ1 GLY 270 H -0.15 0.44 -0.51 -0.55 8.43 7.66 2abjJ1 GLY 270 HA2 -0.12 0.11 0.19 -0.51 4.01 3.68 2abjJ1 GLY 270 HA3 -0.07 0.10 0.49 -0.51 4.01 4.02 2abjJ1 GLU 271 H -0.11 -0.08 -0.29 -0.55 8.60 7.58 2abjJ1 GLU 271 HA -0.01 0.22 0.82 -0.75 4.29 4.56 2abjJ1 GLU 271 HB2 -0.01 -0.13 -0.03 -0.04 2.09 1.88 2abjJ1 GLU 271 HB3 0.04 0.10 -0.03 -0.04 1.99 2.06 2abjJ1 GLU 271 HG2 0.01 0.08 -0.10 -0.04 2.34 2.30 2abjJ1 GLU 271 HG3 -0.02 0.03 -0.29 -0.04 2.34 2.02 2abjJ1 GLU 272 H 0.03 0.19 0.19 -0.55 8.60 8.46 2abjJ1 GLU 272 HA -0.02 0.18 0.69 -0.75 4.29 4.38 2abjJ1 GLU 272 HB2 0.06 0.04 0.18 -0.04 2.09 2.33 2abjJ1 GLU 272 HB3 0.19 -0.03 0.20 -0.04 1.99 2.31 2abjJ1 GLU 272 HG2 0.12 -0.02 -0.11 -0.04 2.34 2.29 2abjJ1 GLU 272 HG3 -0.06 0.02 -0.00 -0.04 2.34 2.26 2abjJ1 GLU 273 H 0.13 0.71 0.44 -0.55 8.60 9.34 2abjJ1 GLU 273 HA 0.32 0.24 1.01 -0.75 4.29 5.10 2abjJ1 GLU 273 HB2 0.16 -0.01 -0.33 -0.04 2.09 1.87 2abjJ1 GLU 273 HB3 0.39 -0.04 -0.01 -0.04 1.99 2.29 2abjJ1 GLU 273 HG2 0.36 0.01 -0.52 -0.04 2.34 2.15 2abjJ1 GLU 273 HG3 0.25 0.01 -0.24 -0.04 2.34 2.33 2abjJ1 LEU 274 H 0.38 0.75 0.32 -0.55 8.37 9.28 2abjJ1 LEU 274 HA 0.25 0.19 1.01 -0.75 4.35 5.04 2abjJ1 LEU 274 HB2 0.04 -0.04 0.05 -0.04 1.64 1.65 2abjJ1 LEU 274 HB3 0.37 0.01 0.17 -0.04 1.64 2.15 2abjJ1 LEU 274 HG 0.33 0.04 -0.29 -0.04 1.64 1.68 2abjJ1 LEU 274 HD13 0.13 -0.00 -0.17 -0.04 0.93 0.85 2abjJ1 LEU 274 HD23 0.18 -0.01 -0.13 -0.04 0.89 0.88 2abjJ1 ALA 275 H 0.04 0.79 0.31 -0.55 8.40 8.98 2abjJ1 ALA 275 HA 0.05 0.33 1.10 -0.75 4.34 5.07 2abjJ1 ALA 275 HB3 -0.05 -0.02 -0.05 -0.04 1.41 1.25 2abjJ1 THR 276 H -0.11 0.59 0.41 -0.55 8.28 8.62 2abjJ1 THR 276 HA -0.37 0.22 0.71 -0.75 4.39 4.19 2abjJ1 THR 276 HB -0.95 -0.08 -0.09 -0.04 4.32 3.16 2abjJ1 THR 276 HG23 -0.23 -0.00 -0.08 -0.04 1.22 0.86 2abjJ1 PRO 277 HA -0.16 0.23 0.55 -0.51 4.44 4.55 2abjJ1 PRO 277 HB2 -0.10 -0.04 0.10 -0.04 2.28 2.20 2abjJ1 PRO 277 HB3 -0.02 -0.05 0.16 -0.04 2.02 2.06 2abjJ1 PRO 277 HG2 -0.10 0.22 0.30 -0.04 2.03 2.41 2abjJ1 PRO 277 HG3 -0.09 0.11 0.24 -0.04 2.03 2.25 2abjJ1 PRO 277 HD2 -0.27 0.05 0.35 -0.04 3.68 3.77 2abjJ1 PRO 277 HD3 -0.25 0.11 0.21 -0.04 3.65 3.67 2abjJ1 PRO 278 HA -0.14 0.12 0.39 -0.51 4.44 4.31 2abjJ1 PRO 278 HB2 -0.18 0.03 -0.14 -0.04 2.28 1.94 2abjJ1 PRO 278 HB3 -0.22 0.12 -0.16 -0.04 2.02 1.71 2abjJ1 PRO 278 HG2 -0.55 -0.02 -0.07 -0.04 2.03 1.34 2abjJ1 PRO 278 HG3 -0.86 0.04 -0.09 -0.04 2.03 1.07 2abjJ1 PRO 278 HD2 -0.35 0.06 0.05 -0.04 3.68 3.41 2abjJ1 PRO 278 HD3 -0.44 0.09 -0.30 -0.04 3.65 2.95 2abjJ1 LEU 279 H -0.08 0.18 0.06 -0.55 8.37 7.98 2abjJ1 LEU 279 HA -0.07 0.08 0.58 -0.75 4.35 4.18 2abjJ1 LEU 279 HB2 -0.05 0.01 0.20 -0.04 1.64 1.76 2abjJ1 LEU 279 HB3 -0.05 0.03 0.12 -0.04 1.64 1.70 2abjJ1 LEU 279 HG -0.06 -0.01 0.00 -0.04 1.64 1.53 2abjJ1 LEU 279 HD13 -0.04 0.01 0.01 -0.04 0.93 0.86 2abjJ1 LEU 279 HD23 -0.07 0.03 -0.18 -0.04 0.89 0.62 2abjJ1 ASP 280 H -0.04 0.41 -0.02 -0.55 8.40 8.20 2abjJ1 ASP 280 HA -0.01 0.24 0.67 -0.75 4.63 4.77 2abjJ1 ASP 280 HB2 0.09 0.02 0.11 -0.04 2.71 2.89 2abjJ1 ASP 280 HB3 0.05 0.01 -0.11 -0.04 2.70 2.61 2abjJ1 GLY 281 H -0.07 0.10 -0.26 -0.55 8.43 7.66 2abjJ1 GLY 281 HA2 -0.09 0.10 0.22 -0.51 4.01 3.73 2abjJ1 GLY 281 HA3 -0.08 0.21 0.75 -0.51 4.01 4.38 2abjJ1 ILE 282 H -0.12 0.08 -0.25 -0.55 8.25 7.42 2abjJ1 ILE 282 HA -0.26 0.16 0.65 -0.75 4.18 3.98 2abjJ1 ILE 282 HB -0.37 0.06 -0.11 -0.04 1.89 1.43 2abjJ1 ILE 282 HG12 -0.15 -0.06 -0.15 -0.04 1.49 1.09 2abjJ1 ILE 282 HG13 -0.16 0.08 -0.39 -0.04 1.21 0.70 2abjJ1 ILE 282 HG23 -0.46 -0.00 -0.44 -0.04 0.93 -0.01 2abjJ1 ILE 282 HD13 -0.41 0.00 -0.12 -0.04 0.88 0.32 2abjJ1 ILE 283 H -0.12 -0.04 -0.22 -0.55 8.25 7.31 2abjJ1 ILE 283 HA -0.11 0.18 0.68 -0.75 4.18 4.18 2abjJ1 ILE 283 HB -0.09 -0.14 -0.05 -0.04 1.89 1.57 2abjJ1 ILE 283 HG12 -0.08 -0.26 -0.16 -0.04 1.49 0.96 2abjJ1 ILE 283 HG13 -0.08 0.20 -0.21 -0.04 1.21 1.07 2abjJ1 ILE 283 HG23 -0.09 0.06 -0.23 -0.04 0.93 0.63 2abjJ1 ILE 283 HD13 -0.06 0.06 -0.17 -0.04 0.88 0.67 2abjJ1 LEU 284 H -0.09 0.14 0.02 -0.55 8.37 7.89 2abjJ1 LEU 284 HA -0.08 0.17 0.60 -0.75 4.35 4.29 2abjJ1 LEU 284 HB2 -0.06 0.15 0.05 -0.04 1.64 1.74 2abjJ1 LEU 284 HB3 -0.02 -0.13 0.01 -0.04 1.64 1.47 2abjJ1 LEU 284 HG 0.03 -0.00 -0.13 -0.04 1.64 1.49 2abjJ1 LEU 284 HD13 -0.02 -0.03 -0.36 -0.04 0.93 0.49 2abjJ1 LEU 284 HD23 -0.06 0.08 -0.37 -0.04 0.89 0.49 2abjJ1 PRO 285 HA -0.04 0.05 0.50 -0.51 4.44 4.44 2abjJ1 PRO 285 HB2 -0.04 -0.02 0.19 -0.04 2.28 2.37 2abjJ1 PRO 285 HB3 -0.04 0.00 0.08 -0.04 2.02 2.02 2abjJ1 PRO 285 HG2 -0.05 0.06 0.13 -0.04 2.03 2.13 2abjJ1 PRO 285 HG3 -0.06 0.02 0.10 -0.04 2.03 2.05 2abjJ1 PRO 285 HD2 -0.05 0.09 0.12 -0.04 3.68 3.80 2abjJ1 PRO 285 HD3 -0.07 0.20 0.35 -0.04 3.65 4.09 2abjJ1 GLY 286 H -0.01 0.32 0.15 -0.55 8.43 8.34 2abjJ1 GLY 286 HA2 0.01 0.08 0.38 -0.51 4.01 3.97 2abjJ1 GLY 286 HA3 0.03 -0.07 0.31 -0.51 4.01 3.78 2abjJ1 VAL 287 H 0.02 0.19 0.19 -0.55 8.24 8.08 2abjJ1 VAL 287 HA -0.06 0.15 0.62 -0.75 4.13 4.08 2abjJ1 VAL 287 HB 0.05 -0.04 0.16 -0.04 2.12 2.25 2abjJ1 VAL 287 HG13 -0.05 0.03 -0.07 -0.04 0.97 0.84 2abjJ1 VAL 287 HG23 -0.03 0.03 0.06 -0.04 0.95 0.97 2abjJ1 THR 288 H 0.06 0.08 -0.04 -0.55 8.28 7.83 2abjJ1 THR 288 HA 0.05 0.13 0.34 -0.75 4.39 4.15 2abjJ1 THR 288 HB 0.09 -0.06 -0.11 -0.04 4.32 4.20 2abjJ1 THR 288 HG23 0.04 0.08 -0.02 -0.04 1.22 1.28 2abjJ1 ARG 289 H 0.11 0.01 -0.29 -0.55 8.46 7.73 2abjJ1 ARG 289 HA 0.44 0.07 0.34 -0.75 4.34 4.43 2abjJ1 ARG 289 HB2 0.14 -0.04 0.07 -0.04 1.90 2.03 2abjJ1 ARG 289 HB3 0.07 0.12 0.04 -0.04 1.80 1.98 2abjJ1 ARG 289 HG2 0.10 0.01 -0.28 -0.04 1.67 1.45 2abjJ1 ARG 289 HG3 -0.07 0.03 -0.05 -0.04 1.67 1.55 2abjJ1 ARG 289 HD2 -0.06 -0.00 0.04 -0.04 3.22 3.16 2abjJ1 ARG 289 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 2abjJ1 ARG 290 H 0.02 0.42 -0.35 -0.55 8.46 8.00 2abjJ1 ARG 290 HA 0.04 0.03 0.45 -0.75 4.34 4.10 2abjJ1 ARG 290 HB2 -0.03 0.05 0.07 -0.04 1.90 1.95 2abjJ1 ARG 290 HB3 -0.10 0.08 0.14 -0.04 1.80 1.87 2abjJ1 ARG 290 HG2 -0.06 0.00 -0.01 -0.04 1.67 1.56 2abjJ1 ARG 290 HG3 -0.09 -0.01 -0.15 -0.04 1.67 1.37 2abjJ1 ARG 290 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 2abjJ1 ARG 290 HD3 0.03 -0.09 0.10 -0.04 3.22 3.22 2abjJ1 CYS 291 H -0.12 0.57 -0.11 -0.55 8.50 8.30 2abjJ1 CYS 291 HA -0.30 0.00 0.44 -0.75 4.58 3.97 2abjJ1 CYS 291 HB2 -0.07 0.10 0.15 -0.04 2.97 3.11 2abjJ1 CYS 291 HB3 -0.11 -0.03 -0.02 -0.04 2.97 2.77 2abjJ1 ILE 292 H 0.00 0.61 -0.15 -0.55 8.25 8.16 2abjJ1 ILE 292 HA -0.07 0.02 0.39 -0.75 4.18 3.76 2abjJ1 ILE 292 HB -0.16 0.10 0.05 -0.04 1.89 1.84 2abjJ1 ILE 292 HG12 -0.09 -0.04 -0.07 -0.04 1.49 1.25 2abjJ1 ILE 292 HG13 -0.04 0.07 -0.03 -0.04 1.21 1.16 2abjJ1 ILE 292 HG23 -0.48 -0.01 -0.24 -0.04 0.93 0.17 2abjJ1 ILE 292 HD13 -0.17 -0.02 -0.19 -0.04 0.88 0.47 2abjJ1 LEU 293 H 0.08 0.52 -0.15 -0.55 8.37 8.28 2abjJ1 LEU 293 HA -0.03 0.01 0.44 -0.75 4.35 4.00 2abjJ1 LEU 293 HB2 0.10 0.16 0.17 -0.04 1.64 2.03 2abjJ1 LEU 293 HB3 0.10 -0.00 -0.07 -0.04 1.64 1.63 2abjJ1 LEU 293 HG 0.08 -0.03 -0.07 -0.04 1.64 1.58 2abjJ1 LEU 293 HD13 0.22 -0.01 -0.12 -0.04 0.93 0.99 2abjJ1 LEU 293 HD23 0.08 0.01 -0.11 -0.04 0.89 0.83 2abjJ1 ASP 294 H 0.07 0.63 -0.13 -0.55 8.40 8.42 2abjJ1 ASP 294 HA 0.15 0.01 0.45 -0.75 4.63 4.48 2abjJ1 ASP 294 HB2 0.32 0.11 0.19 -0.04 2.71 3.29 2abjJ1 ASP 294 HB3 0.27 -0.05 -0.00 -0.04 2.70 2.88 2abjJ1 LEU 295 H -0.01 0.68 -0.06 -0.55 8.37 8.44 2abjJ1 LEU 295 HA -0.52 -0.01 0.38 -0.75 4.35 3.45 2abjJ1 LEU 295 HB2 -0.29 0.12 0.21 -0.04 1.64 1.64 2abjJ1 LEU 295 HB3 -1.31 -0.02 -0.06 -0.04 1.64 0.20 2abjJ1 LEU 295 HG -0.33 -0.02 -0.03 -0.04 1.64 1.22 2abjJ1 LEU 295 HD13 -0.11 -0.00 -0.02 -0.04 0.93 0.76 2abjJ1 LEU 295 HD23 0.14 0.01 -0.12 -0.04 0.89 0.87 2abjJ1 ALA 296 H -0.36 0.61 -0.20 -0.55 8.40 7.90 2abjJ1 ALA 296 HA -0.28 -0.03 0.33 -0.75 4.34 3.60 2abjJ1 ALA 296 HB3 0.02 0.00 0.05 -0.04 1.41 1.43 2abjJ1 HIS 297 H -0.19 0.60 -0.09 -0.55 8.41 8.19 2abjJ1 HIS 297 HA -0.04 -0.00 0.52 -0.75 4.63 4.35 2abjJ1 HIS 297 HB2 -0.05 0.14 0.20 -0.04 3.26 3.51 2abjJ1 HIS 297 HB3 -0.03 -0.04 -0.01 -0.04 3.20 3.08 2abjJ1 HIS 297 HD2 0.02 -0.01 0.09 -0.04 6.97 7.02 2abjJ1 HIS 297 HE1 0.03 -0.07 -0.07 -0.04 7.75 7.60 2abjJ1 GLN 298 H -0.13 0.48 -0.18 -0.55 8.47 8.10 2abjJ1 GLN 298 HA -0.01 0.02 0.34 -0.75 4.36 3.95 2abjJ1 GLN 298 HB2 -0.23 0.05 0.06 -0.04 2.15 1.98 2abjJ1 GLN 298 HB3 -0.06 -0.07 0.04 -0.04 2.02 1.89 2abjJ1 GLN 298 HG2 -0.13 0.50 0.02 -0.04 2.40 2.75 2abjJ1 GLN 298 HG3 -0.11 -0.12 -0.04 -0.04 2.39 2.08 2abjJ1 GLN 298 HE21 0.03 -0.08 -0.00 -0.04 6.97 6.88 2abjJ1 GLN 298 HE22 0.05 0.12 0.14 -0.04 7.69 7.97 2abjJ1 TRP 299 H -0.21 0.46 -0.09 -0.55 7.97 7.58 2abjJ1 TRP 299 HA -0.06 0.01 0.44 -0.75 4.62 4.26 2abjJ1 TRP 299 HB2 -0.23 0.04 0.14 -0.04 3.23 3.14 2abjJ1 TRP 299 HB3 -0.15 -0.08 -0.01 -0.04 3.23 2.95 2abjJ1 TRP 299 HD1 -0.04 0.01 -0.03 -0.04 7.22 7.11 2abjJ1 TRP 299 HE1 -0.03 -0.03 -0.04 -0.04 10.20 10.06 2abjJ1 TRP 299 HE3 -0.08 -0.02 -0.06 -0.04 7.59 7.39 2abjJ1 TRP 299 HZ2 0.00 -0.00 -0.08 -0.04 7.44 7.32 2abjJ1 TRP 299 HZ3 0.10 -0.05 -0.11 -0.04 7.13 7.03 2abjJ1 TRP 299 HH2 0.01 -0.05 -0.17 -0.04 7.19 6.93 2abjJ1 GLY 300 H 0.01 0.38 -0.14 -0.55 8.43 8.13 2abjJ1 GLY 300 HA2 -0.01 0.05 0.30 -0.51 4.01 3.85 2abjJ1 GLY 300 HA3 0.03 0.08 0.33 -0.51 4.01 3.93 2abjJ1 GLU 301 H -0.25 0.03 -0.07 -0.55 8.60 7.76 2abjJ1 GLU 301 HA 0.01 0.21 0.71 -0.75 4.29 4.46 2abjJ1 GLU 301 HB2 -0.21 -0.06 -0.03 -0.04 2.09 1.75 2abjJ1 GLU 301 HB3 0.09 -0.03 0.01 -0.04 1.99 2.03 2abjJ1 GLU 301 HG2 -0.01 0.04 -0.11 -0.04 2.34 2.22 2abjJ1 GLU 301 HG3 -0.01 0.08 -0.37 -0.04 2.34 2.00 2abjJ1 PHE 302 H -0.45 0.17 0.07 -0.55 8.34 7.57 2abjJ1 PHE 302 HA 0.12 0.16 0.59 -0.75 4.62 4.74 2abjJ1 PHE 302 HB2 0.22 0.09 -0.14 -0.04 3.15 3.28 2abjJ1 PHE 302 HB3 0.20 0.06 -0.11 -0.04 3.06 3.16 2abjJ1 PHE 302 HD2 0.17 0.13 -0.33 -0.04 7.28 7.20 2abjJ1 PHE 302 HE2 0.07 -0.00 -0.10 -0.04 7.38 7.31 2abjJ1 PHE 302 HZ 0.25 -0.01 -0.08 -0.04 7.32 7.43 2abjJ1 LYS 303 H 0.32 0.55 0.26 -0.55 8.42 9.00 2abjJ1 LYS 303 HA 0.17 0.08 0.59 -0.75 4.32 4.42 2abjJ1 LYS 303 HB2 0.15 0.02 0.09 -0.04 1.87 2.09 2abjJ1 LYS 303 HB3 0.20 -0.04 0.07 -0.04 1.79 1.99 2abjJ1 LYS 303 HG2 0.15 0.03 -0.26 -0.04 1.46 1.34 2abjJ1 LYS 303 HG3 0.12 0.03 0.00 -0.04 1.46 1.57 2abjJ1 LYS 303 HD2 0.09 -0.00 -0.07 -0.04 1.69 1.67 2abjJ1 LYS 303 HD3 0.12 -0.06 -0.13 -0.04 1.68 1.57 2abjJ1 LYS 303 HE2 0.10 0.03 -0.09 -0.04 2.99 2.99 2abjJ1 LYS 303 HE3 0.08 0.03 -0.04 -0.04 2.99 3.01 2abjJ1 VAL 304 H 0.17 0.22 0.19 -0.55 8.24 8.27 2abjJ1 VAL 304 HA 0.20 0.28 0.98 -0.75 4.13 4.84 2abjJ1 VAL 304 HB -0.16 -0.02 0.14 -0.04 2.12 2.05 2abjJ1 VAL 304 HG13 -0.22 0.00 -0.09 -0.04 0.97 0.61 2abjJ1 VAL 304 HG23 -0.02 0.01 -0.26 -0.04 0.95 0.65 2abjJ1 SER 305 H 0.14 0.71 0.27 -0.55 8.46 9.03 2abjJ1 SER 305 HA 0.10 0.16 0.99 -0.75 4.49 4.99 2abjJ1 SER 305 HB2 0.13 -0.03 -0.02 -0.04 3.95 3.99 2abjJ1 SER 305 HB3 0.08 0.02 -0.14 -0.04 3.93 3.85 2abjJ1 GLU 306 H 0.04 0.17 0.12 -0.55 8.60 8.39 2abjJ1 GLU 306 HA -0.08 0.36 0.87 -0.75 4.29 4.69 2abjJ1 GLU 306 HB2 -0.03 -0.03 0.17 -0.04 2.09 2.15 2abjJ1 GLU 306 HB3 -0.09 -0.07 -0.02 -0.04 1.99 1.77 2abjJ1 GLU 306 HG2 -0.03 0.08 -0.05 -0.04 2.34 2.29 2abjJ1 GLU 306 HG3 0.04 -0.03 -0.07 -0.04 2.34 2.24 2abjJ1 ARG 307 H -0.15 0.79 0.25 -0.55 8.46 8.79 2abjJ1 ARG 307 HA -0.15 0.04 0.73 -0.75 4.34 4.20 2abjJ1 ARG 307 HB2 0.02 -0.07 -0.71 -0.04 1.90 1.10 2abjJ1 ARG 307 HB3 -0.00 0.03 -0.23 -0.04 1.80 1.56 2abjJ1 ARG 307 HG2 0.07 0.10 -0.08 -0.04 1.67 1.72 2abjJ1 ARG 307 HG3 0.08 -0.03 -0.10 -0.04 1.67 1.58 2abjJ1 ARG 307 HD2 0.21 -0.05 -0.12 -0.04 3.22 3.22 2abjJ1 ARG 307 HD3 0.14 -0.02 -0.20 -0.04 3.22 3.10 2abjJ1 TYR 308 H -0.10 0.10 0.14 -0.55 8.29 7.88 2abjJ1 TYR 308 HA -0.02 0.11 0.66 -0.75 4.56 4.55 2abjJ1 TYR 308 HB2 0.03 -0.01 0.09 -0.04 3.06 3.13 2abjJ1 TYR 308 HB3 0.02 -0.02 -0.02 -0.04 2.98 2.92 2abjJ1 TYR 308 HD2 0.01 0.03 0.04 -0.04 7.15 7.20 2abjJ1 TYR 308 HE2 0.01 0.01 -0.02 -0.04 6.85 6.82 2abjJ1 LEU 309 H 0.12 0.29 0.18 -0.55 8.37 8.40 2abjJ1 LEU 309 HA 0.01 0.08 0.75 -0.75 4.35 4.43 2abjJ1 LEU 309 HB2 -0.10 0.10 0.05 -0.04 1.64 1.65 2abjJ1 LEU 309 HB3 -0.17 -0.01 -0.08 -0.04 1.64 1.34 2abjJ1 LEU 309 HG -0.51 -0.03 -0.14 -0.04 1.64 0.92 2abjJ1 LEU 309 HD13 -0.18 0.01 -0.26 -0.04 0.93 0.45 2abjJ1 LEU 309 HD23 -0.26 0.03 -0.29 -0.04 0.89 0.34 2abjJ1 THR 310 H 0.03 0.11 0.14 -0.55 8.28 8.01 2abjJ1 THR 310 HA 0.01 0.26 1.01 -0.75 4.39 4.92 2abjJ1 THR 310 HB 0.04 0.33 0.11 -0.04 4.32 4.75 2abjJ1 THR 310 HG23 0.03 -0.01 -0.22 -0.04 1.22 0.98 2abjJ1 MET 311 H -0.00 0.64 0.27 -0.55 8.47 8.82 2abjJ1 MET 311 HA -0.14 0.08 0.49 -0.75 4.52 4.20 2abjJ1 MET 311 HB2 -0.06 0.05 0.16 -0.04 2.15 2.26 2abjJ1 MET 311 HB3 -0.27 0.01 -0.02 -0.04 2.03 1.70 2abjJ1 MET 311 HG2 -0.24 0.16 0.05 -0.04 2.63 2.56 2abjJ1 MET 311 HG3 -1.00 0.01 -0.00 -0.04 2.56 1.53 2abjJ1 MET 311 HE3 -0.61 0.00 -0.05 -0.04 2.10 1.40 2abjJ1 ASP 312 H 0.05 0.19 -0.08 -0.55 8.40 8.02 2abjJ1 ASP 312 HA 0.06 0.11 0.46 -0.75 4.63 4.52 2abjJ1 ASP 312 HB2 0.07 -0.02 0.07 -0.04 2.71 2.78 2abjJ1 ASP 312 HB3 0.06 0.05 -0.03 -0.04 2.70 2.74 2abjJ1 ASP 313 H 0.07 0.03 -0.23 -0.55 8.40 7.73 2abjJ1 ASP 313 HA 0.18 0.08 0.43 -0.75 4.63 4.56 2abjJ1 ASP 313 HB2 0.08 0.14 0.15 -0.04 2.71 3.03 2abjJ1 ASP 313 HB3 0.36 0.07 -0.01 -0.04 2.70 3.07 2abjJ1 LEU 314 H 0.03 0.34 -0.38 -0.55 8.37 7.81 2abjJ1 LEU 314 HA 0.08 0.04 0.31 -0.75 4.35 4.02 2abjJ1 LEU 314 HB2 -0.08 0.11 0.12 -0.04 1.64 1.75 2abjJ1 LEU 314 HB3 -0.05 0.09 0.03 -0.04 1.64 1.67 2abjJ1 LEU 314 HG -0.16 -0.01 -0.09 -0.04 1.64 1.33 2abjJ1 LEU 314 HD13 -0.11 -0.00 -0.12 -0.04 0.93 0.66 2abjJ1 LEU 314 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.70 2abjJ1 THR 315 H 0.04 0.59 0.02 -0.55 8.28 8.38 2abjJ1 THR 315 HA 0.05 0.06 0.43 -0.75 4.39 4.16 2abjJ1 THR 315 HB 0.05 0.00 0.03 -0.04 4.32 4.37 2abjJ1 THR 315 HG23 0.04 0.04 0.02 -0.04 1.22 1.27 2abjJ1 THR 316 H 0.08 0.57 -0.17 -0.55 8.28 8.21 2abjJ1 THR 316 HA 0.05 0.05 0.52 -0.75 4.39 4.25 2abjJ1 THR 316 HB 0.09 0.07 0.10 -0.04 4.32 4.53 2abjJ1 THR 316 HG23 0.03 -0.01 -0.06 -0.04 1.22 1.13 2abjJ1 ALA 317 H 0.16 0.39 -0.29 -0.55 8.40 8.10 2abjJ1 ALA 317 HA 0.04 0.09 0.40 -0.75 4.34 4.12 2abjJ1 ALA 317 HB3 0.32 0.03 0.03 -0.04 1.41 1.74 2abjJ1 LEU 318 H 0.09 0.45 -0.15 -0.55 8.37 8.21 2abjJ1 LEU 318 HA 0.06 -0.04 0.50 -0.75 4.35 4.12 2abjJ1 LEU 318 HB2 0.05 0.05 0.15 -0.04 1.64 1.84 2abjJ1 LEU 318 HB3 0.05 0.03 0.03 -0.04 1.64 1.71 2abjJ1 LEU 318 HG 0.06 0.00 0.03 -0.04 1.64 1.69 2abjJ1 LEU 318 HD13 0.02 -0.03 -0.16 -0.04 0.93 0.72 2abjJ1 LEU 318 HD23 0.03 0.02 0.06 -0.04 0.89 0.96 2abjJ1 GLU 319 H 0.05 0.42 -0.22 -0.55 8.60 8.30 2abjJ1 GLU 319 HA 0.03 0.02 0.49 -0.75 4.29 4.08 2abjJ1 GLU 319 HB2 0.03 0.07 0.18 -0.04 2.09 2.34 2abjJ1 GLU 319 HB3 0.03 0.16 0.17 -0.04 1.99 2.31 2abjJ1 GLU 319 HG2 0.02 0.01 -0.10 -0.04 2.34 2.22 2abjJ1 GLU 319 HG3 0.02 -0.04 0.08 -0.04 2.34 2.36 2abjJ1 GLY 320 H 0.02 0.27 -0.40 -0.55 8.43 7.78 2abjJ1 GLY 320 HA2 0.00 0.13 0.67 -0.51 4.01 4.30 2abjJ1 GLY 320 HA3 -0.00 -0.01 0.31 -0.51 4.01 3.79 2abjJ1 ASN 321 H 0.02 0.33 -0.56 -0.55 8.53 7.78 2abjJ1 ASN 321 HA 0.03 0.03 0.35 -0.75 4.76 4.41 2abjJ1 ASN 321 HB2 0.00 0.08 -0.06 -0.04 2.88 2.86 2abjJ1 ASN 321 HB3 0.01 -0.03 0.20 -0.04 2.79 2.92 2abjJ1 ASN 321 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 2abjJ1 ASN 321 HD22 0.01 -0.00 -0.13 -0.04 7.74 7.57 2abjJ1 ARG 322 H 0.03 0.75 -0.00 -0.55 8.46 8.68 2abjJ1 ARG 322 HA -0.04 0.17 0.72 -0.75 4.34 4.44 2abjJ1 ARG 322 HB2 -0.02 -0.03 0.11 -0.04 1.90 1.92 2abjJ1 ARG 322 HB3 -0.13 0.06 0.18 -0.04 1.80 1.86 2abjJ1 ARG 322 HG2 -0.11 -0.07 -0.01 -0.04 1.67 1.45 2abjJ1 ARG 322 HG3 -0.05 0.27 -0.17 -0.04 1.67 1.68 2abjJ1 ARG 322 HD2 -0.10 -0.04 -0.04 -0.04 3.22 2.99 2abjJ1 ARG 322 HD3 -0.07 -0.03 -0.02 -0.04 3.22 3.06 2abjJ1 VAL 323 H 0.07 0.11 -0.14 -0.55 8.24 7.73 2abjJ1 VAL 323 HA 0.19 0.03 0.64 -0.75 4.13 4.24 2abjJ1 VAL 323 HB 0.07 0.03 0.01 -0.04 2.12 2.18 2abjJ1 VAL 323 HG13 0.03 0.00 -0.29 -0.04 0.97 0.67 2abjJ1 VAL 323 HG23 0.18 -0.02 -0.16 -0.04 0.95 0.91 2abjJ1 ARG 324 H 0.02 0.47 0.40 -0.55 8.46 8.80 2abjJ1 ARG 324 HA -0.01 0.23 0.91 -0.75 4.34 4.71 2abjJ1 ARG 324 HB2 -0.38 0.04 0.05 -0.04 1.90 1.58 2abjJ1 ARG 324 HB3 -0.09 -0.07 -0.00 -0.04 1.80 1.61 2abjJ1 ARG 324 HG2 -0.11 0.08 -0.11 -0.04 1.67 1.50 2abjJ1 ARG 324 HG3 -0.21 0.02 -0.21 -0.04 1.67 1.24 2abjJ1 ARG 324 HD2 -0.24 0.03 -0.09 -0.04 3.22 2.88 2abjJ1 ARG 324 HD3 -0.94 -0.06 -0.13 -0.04 3.22 2.05 2abjJ1 GLU 325 H 0.11 0.56 0.36 -0.55 8.60 9.08 2abjJ1 GLU 325 HA 0.10 0.13 0.83 -0.75 4.29 4.59 2abjJ1 GLU 325 HB2 0.41 -0.07 0.02 -0.04 2.09 2.41 2abjJ1 GLU 325 HB3 0.27 -0.00 -0.03 -0.04 1.99 2.19 2abjJ1 GLU 325 HG2 0.12 0.19 -0.01 -0.04 2.34 2.60 2abjJ1 GLU 325 HG3 0.20 0.05 -0.49 -0.04 2.34 2.05 2abjJ1 MET 326 H 0.07 0.25 0.22 -0.55 8.47 8.47 2abjJ1 MET 326 HA -0.08 0.30 0.92 -0.75 4.52 4.91 2abjJ1 MET 326 HB2 -0.06 -0.02 -0.03 -0.04 2.15 2.00 2abjJ1 MET 326 HB3 -0.03 -0.01 0.11 -0.04 2.03 2.05 2abjJ1 MET 326 HG2 -0.10 0.04 -0.07 -0.04 2.63 2.46 2abjJ1 MET 326 HG3 -0.15 0.04 0.04 -0.04 2.56 2.45 2abjJ1 MET 326 HE3 -0.14 -0.00 -0.16 -0.04 2.10 1.75 2abjJ1 PHE 327 H -0.36 0.65 0.28 -0.55 8.34 8.36 2abjJ1 PHE 327 HA -0.05 0.20 0.75 -0.75 4.62 4.78 2abjJ1 PHE 327 HB2 -0.09 0.02 -0.18 -0.04 3.15 2.86 2abjJ1 PHE 327 HB3 -0.11 -0.03 -0.24 -0.04 3.06 2.63 2abjJ1 PHE 327 HD2 -0.03 0.02 -0.40 -0.04 7.28 6.83 2abjJ1 PHE 327 HE2 -0.26 -0.01 -0.21 -0.04 7.38 6.87 2abjJ1 PHE 327 HZ -0.21 0.03 -0.20 -0.04 7.32 6.89 2abjJ1 SER 328 H 0.12 0.63 0.27 -0.55 8.46 8.93 2abjJ1 SER 328 HA 0.09 0.40 0.98 -0.75 4.49 5.21 2abjJ1 SER 328 HB2 0.05 -0.05 -0.02 -0.04 3.95 3.89 2abjJ1 SER 328 HB3 0.06 0.02 0.03 -0.04 3.93 4.00 2abjJ1 SER 329 H 0.16 0.51 0.27 -0.55 8.46 8.85 2abjJ1 SER 329 HA 0.12 0.32 0.79 -0.75 4.49 4.96 2abjJ1 SER 329 HB2 0.14 0.07 0.01 -0.04 3.95 4.13 2abjJ1 SER 329 HB3 0.27 0.04 -0.16 -0.04 3.93 4.04 2abjJ1 GLY 330 H 0.05 0.55 0.10 -0.55 8.43 8.59 2abjJ1 GLY 330 HA2 0.06 0.00 0.51 -0.51 4.01 4.07 2abjJ1 GLY 330 HA3 0.02 0.14 0.34 -0.51 4.01 4.00 2abjJ1 THR 331 H 0.08 0.21 0.17 -0.55 8.28 8.19 2abjJ1 THR 331 HA 0.10 0.08 0.37 -0.75 4.39 4.19 2abjJ1 THR 331 HB 0.20 0.01 0.11 -0.04 4.32 4.60 2abjJ1 THR 331 HG23 0.24 0.03 -0.26 -0.04 1.22 1.19 2abjJ1 ALA 332 H -0.02 0.03 -0.17 -0.55 8.40 7.69 2abjJ1 ALA 332 HA 0.07 0.13 0.24 -0.75 4.34 4.03 2abjJ1 ALA 332 HB3 -0.39 0.01 -0.00 -0.04 1.41 0.99 2abjJ1 CYS 333 H -0.23 -0.02 -0.26 -0.55 8.50 7.45 2abjJ1 CYS 333 HA -0.12 0.28 0.79 -0.75 4.58 4.78 2abjJ1 CYS 333 HB2 -0.21 0.07 0.03 -0.04 2.97 2.82 2abjJ1 CYS 333 HB3 -1.00 0.00 -0.11 -0.04 2.97 1.83 2abjJ1 VAL 334 H 0.02 0.26 -0.36 -0.55 8.24 7.61 2abjJ1 VAL 334 HA 0.04 0.07 0.40 -0.75 4.13 3.88 2abjJ1 VAL 334 HB 0.02 -0.05 0.04 -0.04 2.12 2.09 2abjJ1 VAL 334 HG13 0.14 0.10 -0.21 -0.04 0.97 0.96 2abjJ1 VAL 334 HG23 0.06 -0.02 -0.10 -0.04 0.95 0.85 2abjJ1 VAL 335 H 0.11 0.87 -0.01 -0.55 8.24 8.66 2abjJ1 VAL 335 HA 0.07 0.27 0.78 -0.75 4.13 4.49 2abjJ1 VAL 335 HB 0.02 -0.02 -0.08 -0.04 2.12 2.00 2abjJ1 VAL 335 HG13 -0.39 -0.02 -0.19 -0.04 0.97 0.33 2abjJ1 VAL 335 HG23 -0.03 0.02 -0.13 -0.04 0.95 0.77 2abjJ1 CYS 336 H 0.05 0.55 0.17 -0.55 8.50 8.72 2abjJ1 CYS 336 HA -0.10 0.25 0.90 -0.75 4.58 4.87 2abjJ1 CYS 336 HB2 -0.04 -0.01 -0.24 -0.04 2.97 2.64 2abjJ1 CYS 336 HB3 0.00 -0.13 0.05 -0.04 2.97 2.85 2abjJ1 PRO 337 HA -0.01 0.12 0.58 -0.51 4.44 4.62 2abjJ1 PRO 337 HB2 -0.07 0.03 -0.10 -0.04 2.28 2.10 2abjJ1 PRO 337 HB3 -0.25 -0.02 0.04 -0.04 2.02 1.75 2abjJ1 PRO 337 HG2 -0.06 0.01 -0.10 -0.04 2.03 1.84 2abjJ1 PRO 337 HG3 -0.35 0.05 -0.03 -0.04 2.03 1.66 2abjJ1 PRO 337 HD2 -0.24 0.18 0.14 -0.04 3.68 3.72 2abjJ1 PRO 337 HD3 -1.19 0.14 0.01 -0.04 3.65 2.56 2abjJ1 VAL 338 H 0.02 0.72 0.43 -0.55 8.24 8.86 2abjJ1 VAL 338 HA -0.00 0.16 1.01 -0.75 4.13 4.55 2abjJ1 VAL 338 HB -0.02 -0.04 0.06 -0.04 2.12 2.08 2abjJ1 VAL 338 HG13 -0.03 0.00 -0.19 -0.04 0.97 0.71 2abjJ1 VAL 338 HG23 -0.00 -0.00 -0.18 -0.04 0.95 0.73 2abjJ1 SER 339 H -0.00 0.53 0.27 -0.55 8.46 8.71 2abjJ1 SER 339 HA -0.12 0.20 1.01 -0.75 4.49 4.82 2abjJ1 SER 339 HB2 0.04 0.01 0.06 -0.04 3.95 4.02 2abjJ1 SER 339 HB3 0.03 -0.04 -0.03 -0.04 3.93 3.84 2abjJ1 ASP 340 H -0.01 0.30 0.30 -0.55 8.40 8.44 2abjJ1 ASP 340 HA -0.01 0.25 0.94 -0.75 4.63 5.06 2abjJ1 ASP 340 HB2 0.07 -0.07 0.01 -0.04 2.71 2.68 2abjJ1 ASP 340 HB3 0.08 0.05 -0.06 -0.04 2.70 2.72 2abjJ1 ILE 341 H 0.02 0.80 0.30 -0.55 8.25 8.82 2abjJ1 ILE 341 HA 0.01 0.18 0.95 -0.75 4.18 4.57 2abjJ1 ILE 341 HB -0.03 -0.00 0.07 -0.04 1.89 1.89 2abjJ1 ILE 341 HG12 -0.05 -0.00 -0.09 -0.04 1.49 1.30 2abjJ1 ILE 341 HG13 -0.04 -0.06 -0.44 -0.04 1.21 0.62 2abjJ1 ILE 341 HG23 -0.09 -0.02 -0.24 -0.04 0.93 0.54 2abjJ1 ILE 341 HD13 -0.10 -0.01 -0.15 -0.04 0.88 0.59 2abjJ1 LEU 342 H 0.07 0.84 0.36 -0.55 8.37 9.09 2abjJ1 LEU 342 HA 0.07 0.27 0.96 -0.75 4.35 4.89 2abjJ1 LEU 342 HB2 0.33 -0.02 0.27 -0.04 1.64 2.17 2abjJ1 LEU 342 HB3 0.20 -0.04 0.01 -0.04 1.64 1.77 2abjJ1 LEU 342 HG 0.35 0.09 -0.06 -0.04 1.64 1.98 2abjJ1 LEU 342 HD13 0.23 0.01 -0.12 -0.04 0.93 1.01 2abjJ1 LEU 342 HD23 0.12 -0.01 -0.16 -0.04 0.89 0.80 2abjJ1 TYR 343 H 0.02 0.69 0.24 -0.55 8.29 8.69 2abjJ1 TYR 343 HA -0.32 0.21 0.91 -0.75 4.56 4.60 2abjJ1 TYR 343 HB2 -0.16 -0.01 -0.30 -0.04 3.06 2.55 2abjJ1 TYR 343 HB3 -0.10 0.02 -0.01 -0.04 2.98 2.85 2abjJ1 TYR 343 HD2 -0.17 0.16 0.02 -0.04 7.15 7.12 2abjJ1 TYR 343 HE2 -0.19 -0.02 -0.05 -0.04 6.85 6.54 2abjJ1 LYS 344 H -0.51 0.23 0.20 -0.55 8.42 7.79 2abjJ1 LYS 344 HA -0.34 0.03 0.38 -0.75 4.32 3.64 2abjJ1 LYS 344 HB2 -0.38 0.13 0.11 -0.04 1.87 1.70 2abjJ1 LYS 344 HB3 -0.29 0.02 0.20 -0.04 1.79 1.68 2abjJ1 LYS 344 HG2 -0.74 0.01 0.08 -0.04 1.46 0.77 2abjJ1 LYS 344 HG3 -1.86 -0.03 -0.13 -0.04 1.46 -0.61 2abjJ1 LYS 344 HD2 -0.45 -0.02 -0.02 -0.04 1.69 1.17 2abjJ1 LYS 344 HD3 -0.29 0.02 0.01 -0.04 1.68 1.38 2abjJ1 LYS 344 HE2 -0.24 0.01 0.04 -0.04 2.99 2.76 2abjJ1 LYS 344 HE3 -0.27 -0.01 0.02 -0.04 2.99 2.69 2abjJ1 GLY 345 H -0.14 0.08 -0.13 -0.55 8.43 7.69 2abjJ1 GLY 345 HA2 0.01 0.01 0.27 -0.51 4.01 3.79 2abjJ1 GLY 345 HA3 -0.03 0.09 0.34 -0.51 4.01 3.89 2abjJ1 GLU 346 H -0.05 0.32 -0.71 -0.55 8.60 7.61 2abjJ1 GLU 346 HA 0.02 0.17 0.88 -0.75 4.29 4.61 2abjJ1 GLU 346 HB2 -0.00 0.12 0.04 -0.04 2.09 2.22 2abjJ1 GLU 346 HB3 0.02 -0.00 -0.04 -0.04 1.99 1.93 2abjJ1 GLU 346 HG2 0.01 -0.01 0.00 -0.04 2.34 2.29 2abjJ1 GLU 346 HG3 -0.02 0.03 -0.16 -0.04 2.34 2.15 2abjJ1 THR 347 H 0.04 0.19 0.13 -0.55 8.28 8.09 2abjJ1 THR 347 HA 0.07 0.17 0.92 -0.75 4.39 4.80 2abjJ1 THR 347 HB 0.06 -0.01 0.16 -0.04 4.32 4.48 2abjJ1 THR 347 HG23 0.08 -0.01 -0.19 -0.04 1.22 1.06 2abjJ1 ILE 348 H 0.06 0.72 0.25 -0.55 8.25 8.73 2abjJ1 ILE 348 HA 0.07 0.12 0.81 -0.75 4.18 4.42 2abjJ1 ILE 348 HB 0.03 -0.04 0.18 -0.04 1.89 2.01 2abjJ1 ILE 348 HG12 0.06 0.01 -0.05 -0.04 1.49 1.47 2abjJ1 ILE 348 HG13 0.07 -0.03 -0.16 -0.04 1.21 1.05 2abjJ1 ILE 348 HG23 0.03 0.01 -0.12 -0.04 0.93 0.81 2abjJ1 ILE 348 HD13 0.11 -0.01 -0.04 -0.04 0.88 0.90 2abjJ1 HIS 349 H 0.15 0.18 0.16 -0.55 8.41 8.35 2abjJ1 HIS 349 HA 0.03 0.14 0.81 -0.75 4.63 4.86 2abjJ1 HIS 349 HB2 0.03 -0.01 0.08 -0.04 3.26 3.32 2abjJ1 HIS 349 HB3 0.02 -0.02 0.10 -0.04 3.20 3.26 2abjJ1 HIS 349 HD2 0.03 -0.04 -0.23 -0.04 6.97 6.68 2abjJ1 HIS 349 HE1 0.03 -0.06 0.01 -0.04 7.75 7.68 2abjJ1 ILE 350 H -0.40 0.87 0.27 -0.55 8.25 8.44 2abjJ1 ILE 350 HA -0.09 0.21 0.83 -0.75 4.18 4.37 2abjJ1 ILE 350 HB -0.13 0.11 -0.04 -0.04 1.89 1.79 2abjJ1 ILE 350 HG12 -0.08 -0.00 -0.39 -0.04 1.49 0.97 2abjJ1 ILE 350 HG13 -0.07 -0.05 -0.27 -0.04 1.21 0.78 2abjJ1 ILE 350 HG23 -0.04 -0.04 -0.12 -0.04 0.93 0.68 2abjJ1 ILE 350 HD13 -0.04 0.04 -0.28 -0.04 0.88 0.55 2abjJ1 PRO 351 HA 0.02 0.06 0.34 -0.51 4.44 4.36 2abjJ1 PRO 351 HB2 0.05 0.03 0.14 -0.04 2.28 2.46 2abjJ1 PRO 351 HB3 0.09 0.03 0.06 -0.04 2.02 2.16 2abjJ1 PRO 351 HG2 0.03 0.19 -0.18 -0.04 2.03 2.03 2abjJ1 PRO 351 HG3 0.04 0.08 0.02 -0.04 2.03 2.13 2abjJ1 PRO 351 HD2 -0.01 0.01 -0.04 -0.04 3.68 3.59 2abjJ1 PRO 351 HD3 0.01 0.20 0.11 -0.04 3.65 3.93 2abjJ1 THR 352 H -0.06 0.25 -0.62 -0.55 8.28 7.31 2abjJ1 THR 352 HA 0.05 0.20 0.49 -0.75 4.39 4.37 2abjJ1 THR 352 HB -0.01 0.05 0.09 -0.04 4.32 4.41 2abjJ1 THR 352 HG23 0.04 -0.04 0.01 -0.04 1.22 1.18 2abjJ1 MET 353 H 0.03 0.18 -0.12 -0.55 8.47 8.01 2abjJ1 MET 353 HA 0.07 0.09 0.19 -0.75 4.52 4.12 2abjJ1 MET 353 HB2 0.09 0.01 0.03 -0.04 2.15 2.23 2abjJ1 MET 353 HB3 0.08 0.08 0.00 -0.04 2.03 2.16 2abjJ1 MET 353 HG2 0.04 -0.05 -0.04 -0.04 2.63 2.54 2abjJ1 MET 353 HG3 0.08 0.07 -0.03 -0.04 2.56 2.64 2abjJ1 MET 353 HE3 0.17 0.04 0.03 -0.04 2.10 2.29 2abjJ1 GLU 354 H 0.08 0.09 -0.25 -0.55 8.60 7.97 2abjJ1 GLU 354 HA 0.06 0.09 0.54 -0.75 4.29 4.23 2abjJ1 GLU 354 HB2 0.09 0.10 0.09 -0.04 2.09 2.33 2abjJ1 GLU 354 HB3 0.06 0.00 0.09 -0.04 1.99 2.10 2abjJ1 GLU 354 HG2 0.08 0.01 0.03 -0.04 2.34 2.42 2abjJ1 GLU 354 HG3 0.08 0.01 0.01 -0.04 2.34 2.40 2abjJ1 ASN 355 H 0.05 0.38 -0.41 -0.55 8.53 8.01 2abjJ1 ASN 355 HA 0.04 0.19 0.91 -0.75 4.76 5.15 2abjJ1 ASN 355 HB2 0.06 0.17 0.13 -0.04 2.88 3.21 2abjJ1 ASN 355 HB3 0.06 -0.18 0.22 -0.04 2.79 2.85 2abjJ1 ASN 355 HD21 0.03 -0.03 0.04 -0.04 7.03 7.03 2abjJ1 ASN 355 HD22 0.04 0.31 -0.01 -0.04 7.74 8.04 2abjJ1 GLY 356 H 0.05 0.42 -0.53 -0.55 8.43 7.82 2abjJ1 GLY 356 HA2 0.04 0.06 0.22 -0.51 4.01 3.82 2abjJ1 GLY 356 HA3 0.05 -0.11 0.79 -0.51 4.01 4.22 2abjJ1 PRO 357 HA 0.06 0.26 -0.03 -0.51 4.44 4.22 2abjJ1 PRO 357 HB2 -0.03 -0.25 -0.04 -0.04 2.28 1.92 2abjJ1 PRO 357 HB3 0.02 0.16 -0.08 -0.04 2.02 2.08 2abjJ1 PRO 357 HG2 0.12 -0.08 0.05 -0.04 2.03 2.08 2abjJ1 PRO 357 HG3 -0.01 0.03 -0.01 -0.04 2.03 2.01 2abjJ1 PRO 357 HD2 0.23 0.07 0.17 -0.04 3.68 4.10 2abjJ1 PRO 357 HD3 0.15 0.16 0.33 -0.04 3.65 4.25 2abjJ1 LYS 358 H 0.06 0.79 0.37 -0.55 8.42 9.09 2abjJ1 LYS 358 HA 0.01 0.09 0.40 -0.75 4.32 4.06 2abjJ1 LYS 358 HB2 0.05 0.08 0.14 -0.04 1.87 2.10 2abjJ1 LYS 358 HB3 0.10 0.07 0.24 -0.04 1.79 2.17 2abjJ1 LYS 358 HG2 0.11 -0.01 -0.04 -0.04 1.46 1.48 2abjJ1 LYS 358 HG3 -0.00 -0.04 -0.43 -0.04 1.46 0.95 2abjJ1 LYS 358 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.57 2abjJ1 LYS 358 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 2abjJ1 LYS 358 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 2abjJ1 LYS 358 HE3 0.08 0.02 -0.00 -0.04 2.99 3.05 2abjJ1 LEU 359 H 0.02 0.13 -0.06 -0.55 8.37 7.92 2abjJ1 LEU 359 HA -0.11 0.15 0.42 -0.75 4.35 4.05 2abjJ1 LEU 359 HB2 -0.50 0.07 0.02 -0.04 1.64 1.18 2abjJ1 LEU 359 HB3 -0.20 -0.04 0.02 -0.04 1.64 1.38 2abjJ1 LEU 359 HG -0.11 -0.02 -0.27 -0.04 1.64 1.20 2abjJ1 LEU 359 HD13 0.16 0.01 -0.05 -0.04 0.93 1.02 2abjJ1 LEU 359 HD23 -0.62 0.01 -0.10 -0.04 0.89 0.14 2abjJ1 ALA 360 H -0.20 0.07 -0.19 -0.55 8.40 7.54 2abjJ1 ALA 360 HA -0.74 0.04 0.29 -0.75 4.34 3.17 2abjJ1 ALA 360 HB3 -0.48 0.03 -0.06 -0.04 1.41 0.86 2abjJ1 SER 361 H 0.02 0.53 -0.30 -0.55 8.46 8.16 2abjJ1 SER 361 HA 0.18 0.02 0.47 -0.75 4.49 4.41 2abjJ1 SER 361 HB2 0.01 0.11 0.06 -0.04 3.95 4.10 2abjJ1 SER 361 HB3 -0.01 -0.04 -0.02 -0.04 3.93 3.81 2abjJ1 ARG 362 H -0.04 0.40 -0.18 -0.55 8.46 8.09 2abjJ1 ARG 362 HA -0.04 0.03 0.43 -0.75 4.34 4.00 2abjJ1 ARG 362 HB2 -0.12 0.09 0.15 -0.04 1.90 1.98 2abjJ1 ARG 362 HB3 -0.09 0.05 0.20 -0.04 1.80 1.92 2abjJ1 ARG 362 HG2 -0.19 -0.04 -0.22 -0.04 1.67 1.17 2abjJ1 ARG 362 HG3 -0.23 -0.01 0.02 -0.04 1.67 1.40 2abjJ1 ARG 362 HD2 -0.38 0.02 -0.03 -0.04 3.22 2.78 2abjJ1 ARG 362 HD3 -0.66 -0.03 -0.05 -0.04 3.22 2.43 2abjJ1 ILE 363 H 0.01 0.64 -0.14 -0.55 8.25 8.21 2abjJ1 ILE 363 HA 0.25 0.01 0.43 -0.75 4.18 4.12 2abjJ1 ILE 363 HB -0.14 0.09 0.06 -0.04 1.89 1.86 2abjJ1 ILE 363 HG12 0.16 -0.03 -0.05 -0.04 1.49 1.53 2abjJ1 ILE 363 HG13 0.25 0.04 -0.04 -0.04 1.21 1.42 2abjJ1 ILE 363 HG23 -0.01 -0.01 -0.23 -0.04 0.93 0.63 2abjJ1 ILE 363 HD13 -0.10 -0.03 -0.20 -0.04 0.88 0.51 2abjJ1 LEU 364 H 0.04 0.59 -0.09 -0.55 8.37 8.37 2abjJ1 LEU 364 HA 0.08 -0.02 0.40 -0.75 4.35 4.05 2abjJ1 LEU 364 HB2 0.27 0.01 0.12 -0.04 1.64 2.01 2abjJ1 LEU 364 HB3 0.11 0.09 0.17 -0.04 1.64 1.97 2abjJ1 LEU 364 HG 0.02 -0.00 -0.25 -0.04 1.64 1.36 2abjJ1 LEU 364 HD13 0.24 -0.00 0.07 -0.04 0.93 1.19 2abjJ1 LEU 364 HD23 -0.25 0.00 -0.01 -0.04 0.89 0.60 2abjJ1 SER 365 H 0.02 0.61 -0.20 -0.55 8.46 8.35 2abjJ1 SER 365 HA -0.01 0.02 0.40 -0.75 4.49 4.15 2abjJ1 SER 365 HB2 0.00 0.11 0.13 -0.04 3.95 4.15 2abjJ1 SER 365 HB3 -0.01 -0.06 -0.02 -0.04 3.93 3.80 2abjJ1 LYS 366 H 0.10 0.53 -0.15 -0.55 8.42 8.34 2abjJ1 LYS 366 HA 0.10 0.02 0.42 -0.75 4.32 4.10 2abjJ1 LYS 366 HB2 0.26 0.07 0.11 -0.04 1.87 2.26 2abjJ1 LYS 366 HB3 0.25 0.04 0.16 -0.04 1.79 2.20 2abjJ1 LYS 366 HG2 0.22 -0.03 -0.08 -0.04 1.46 1.53 2abjJ1 LYS 366 HG3 0.14 -0.06 -0.14 -0.04 1.46 1.36 2abjJ1 LYS 366 HD2 0.52 0.02 -0.03 -0.04 1.69 2.17 2abjJ1 LYS 366 HD3 0.18 -0.02 -0.04 -0.04 1.68 1.76 2abjJ1 LYS 366 HE2 0.09 -0.05 0.00 -0.04 2.99 2.99 2abjJ1 LYS 366 HE3 0.13 0.03 -0.01 -0.04 2.99 3.10 2abjJ1 LEU 367 H 0.10 0.75 -0.05 -0.55 8.37 8.62 2abjJ1 LEU 367 HA 0.12 -0.03 0.43 -0.75 4.35 4.12 2abjJ1 LEU 367 HB2 0.03 0.14 0.10 -0.04 1.64 1.87 2abjJ1 LEU 367 HB3 -0.11 -0.06 -0.02 -0.04 1.64 1.41 2abjJ1 LEU 367 HG 0.12 0.09 0.00 -0.04 1.64 1.80 2abjJ1 LEU 367 HD13 0.02 -0.02 -0.11 -0.04 0.93 0.78 2abjJ1 LEU 367 HD23 0.26 -0.03 -0.07 -0.04 0.89 1.02 2abjJ1 THR 368 H 0.04 0.68 -0.12 -0.55 8.28 8.33 2abjJ1 THR 368 HA 0.00 0.01 0.46 -0.75 4.39 4.11 2abjJ1 THR 368 HB 0.20 0.01 0.02 -0.04 4.32 4.52 2abjJ1 THR 368 HG23 0.17 0.02 0.02 -0.04 1.22 1.38 2abjJ1 ASP 369 H 0.05 0.65 -0.16 -0.55 8.40 8.39 2abjJ1 ASP 369 HA 0.07 -0.01 0.42 -0.75 4.63 4.35 2abjJ1 ASP 369 HB2 0.05 0.19 0.20 -0.04 2.71 3.11 2abjJ1 ASP 369 HB3 0.04 -0.11 -0.10 -0.04 2.70 2.49 2abjJ1 ILE 370 H 0.06 0.50 -0.23 -0.55 8.25 8.03 2abjJ1 ILE 370 HA 0.06 0.16 0.48 -0.75 4.18 4.13 2abjJ1 ILE 370 HB 0.22 0.12 0.14 -0.04 1.89 2.33 2abjJ1 ILE 370 HG12 0.00 -0.04 -0.09 -0.04 1.49 1.32 2abjJ1 ILE 370 HG13 0.06 0.08 0.04 -0.04 1.21 1.35 2abjJ1 ILE 370 HG23 0.37 -0.03 -0.15 -0.04 0.93 1.08 2abjJ1 ILE 370 HD13 0.09 -0.03 -0.09 -0.04 0.88 0.81 2abjJ1 GLN 371 H -0.15 0.61 -0.02 -0.55 8.47 8.36 2abjJ1 GLN 371 HA -0.30 -0.05 0.26 -0.75 4.36 3.53 2abjJ1 GLN 371 HB2 -0.68 0.07 0.12 -0.04 2.15 1.63 2abjJ1 GLN 371 HB3 -2.41 -0.02 -0.08 -0.04 2.02 -0.52 2abjJ1 GLN 371 HG2 -1.34 -0.09 -0.04 -0.04 2.40 0.89 2abjJ1 GLN 371 HG3 -0.89 0.03 0.04 -0.04 2.39 1.53 2abjJ1 GLN 371 HE21 -0.26 -0.01 -0.09 -0.04 6.97 6.57 2abjJ1 GLN 371 HE22 -1.09 -0.09 -0.06 -0.04 7.69 6.41 2abjJ1 TYR 372 H 0.05 0.61 -0.24 -0.55 8.29 8.15 2abjJ1 TYR 372 HA 0.04 0.16 0.56 -0.75 4.56 4.57 2abjJ1 TYR 372 HB2 -0.00 0.10 0.07 -0.04 3.06 3.19 2abjJ1 TYR 372 HB3 0.04 -0.14 0.15 -0.04 2.98 2.98 2abjJ1 TYR 372 HD2 0.03 0.21 -0.01 -0.04 7.15 7.33 2abjJ1 TYR 372 HE2 0.15 0.08 0.01 -0.04 6.85 7.06 2abjJ1 GLY 373 H 0.05 0.48 -0.44 -0.55 8.43 7.97 2abjJ1 GLY 373 HA2 0.05 0.10 0.25 -0.51 4.01 3.90 2abjJ1 GLY 373 HA3 0.07 -0.05 0.35 -0.51 4.01 3.87 2abjJ1 ARG 374 H 0.08 0.47 -0.08 -0.55 8.46 8.37 2abjJ1 ARG 374 HA 0.04 0.07 0.65 -0.75 4.34 4.34 2abjJ1 ARG 374 HB2 0.04 -0.04 0.12 -0.04 1.90 1.99 2abjJ1 ARG 374 HB3 0.03 -0.04 0.02 -0.04 1.80 1.77 2abjJ1 ARG 374 HG2 0.04 -0.01 0.00 -0.04 1.67 1.66 2abjJ1 ARG 374 HG3 0.07 0.04 -0.03 -0.04 1.67 1.71 2abjJ1 ARG 374 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.17 2abjJ1 ARG 374 HD3 0.01 -0.02 0.00 -0.04 3.22 3.16 2abjJ1 GLU 375 H 0.04 0.37 -0.23 -0.55 8.60 8.23 2abjJ1 GLU 375 HA 0.01 0.15 0.75 -0.75 4.29 4.44 2abjJ1 GLU 375 HB2 0.01 0.01 -0.12 -0.04 2.09 1.95 2abjJ1 GLU 375 HB3 0.01 -0.06 -0.14 -0.04 1.99 1.76 2abjJ1 GLU 375 HG2 -0.04 0.17 -0.32 -0.04 2.34 2.10 2abjJ1 GLU 375 HG3 -0.02 -0.00 -0.00 -0.04 2.34 2.28 2abjJ1 GLU 376 H -0.01 0.15 0.03 -0.55 8.60 8.22 2abjJ1 GLU 376 HA 0.00 0.12 0.64 -0.75 4.29 4.29 2abjJ1 GLU 376 HB2 -0.02 -0.03 0.10 -0.04 2.09 2.10 2abjJ1 GLU 376 HB3 -0.01 0.00 -0.01 -0.04 1.99 1.93 2abjJ1 GLU 376 HG2 0.01 0.04 -0.02 -0.04 2.34 2.32 2abjJ1 GLU 376 HG3 0.01 0.03 -0.05 -0.04 2.34 2.29 2abjJ1 SER 377 H -0.01 0.37 0.26 -0.55 8.46 8.53 2abjJ1 SER 377 HA -0.14 0.13 0.53 -0.75 4.49 4.26 2abjJ1 SER 377 HB2 -0.16 0.14 -0.30 -0.04 3.95 3.59 2abjJ1 SER 377 HB3 -0.11 -0.11 -0.01 -0.04 3.93 3.66 2abjJ1 ASP 378 H -0.14 0.19 0.14 -0.55 8.40 8.04 2abjJ1 ASP 378 HA 0.01 0.22 0.59 -0.75 4.63 4.70 2abjJ1 ASP 378 HB2 0.03 0.03 0.16 -0.04 2.71 2.88 2abjJ1 ASP 378 HB3 -0.02 0.02 0.11 -0.04 2.70 2.77 2abjJ1 TRP 379 H 0.05 0.00 -0.41 -0.55 7.97 7.06 2abjJ1 TRP 379 HA -0.22 0.03 0.48 -0.75 4.62 4.15 2abjJ1 TRP 379 HB2 -0.08 0.04 -0.01 -0.04 3.23 3.14 2abjJ1 TRP 379 HB3 -0.61 -0.02 0.01 -0.04 3.23 2.57 2abjJ1 TRP 379 HD1 -0.12 -0.01 -0.16 -0.04 7.22 6.89 2abjJ1 TRP 379 HE1 -0.07 0.02 -0.03 -0.04 10.20 10.07 2abjJ1 TRP 379 HE3 0.27 0.03 -0.04 -0.04 7.59 7.81 2abjJ1 TRP 379 HZ2 -0.05 0.01 -0.01 -0.04 7.44 7.35 2abjJ1 TRP 379 HZ3 0.10 0.02 -0.06 -0.04 7.13 7.15 2abjJ1 TRP 379 HH2 -0.05 0.16 0.07 -0.04 7.19 7.33 2abjJ1 THR 380 H 0.11 0.28 -0.24 -0.55 8.28 7.88 2abjJ1 THR 380 HA 0.08 0.27 1.20 -0.75 4.39 5.19 2abjJ1 THR 380 HB 0.11 0.03 0.02 -0.04 4.32 4.43 2abjJ1 THR 380 HG23 0.25 0.03 -0.16 -0.04 1.22 1.29 2abjJ1 ILE 381 H 0.08 0.62 0.35 -0.55 8.25 8.74 2abjJ1 ILE 381 HA 0.03 0.12 0.81 -0.75 4.18 4.39 2abjJ1 ILE 381 HB 0.03 -0.09 0.06 -0.04 1.89 1.85 2abjJ1 ILE 381 HG12 0.01 0.02 0.01 -0.04 1.49 1.49 2abjJ1 ILE 381 HG13 0.02 0.18 -0.47 -0.04 1.21 0.90 2abjJ1 ILE 381 HG23 0.02 -0.00 -0.15 -0.04 0.93 0.75 2abjJ1 ILE 381 HD13 -0.00 -0.04 -0.08 -0.04 0.88 0.72 2abjJ1 VAL 382 H 0.03 0.12 0.12 -0.55 8.24 7.97 2abjJ1 VAL 382 HA 0.05 0.22 0.75 -0.75 4.13 4.39 2abjJ1 VAL 382 HB 0.03 -0.05 0.11 -0.04 2.12 2.16 2abjJ1 VAL 382 HG13 0.03 0.06 -0.01 -0.04 0.97 1.01 2abjJ1 VAL 382 HG23 0.03 -0.00 -0.01 -0.04 0.95 0.93 2abjJ1 LEU 383 H 0.04 0.68 0.31 -0.55 8.37 8.84 2abjJ1 LEU 383 HA 0.02 -0.11 0.31 -0.75 4.35 3.82 2abjJ1 LEU 383 HB2 0.03 0.09 0.16 -0.04 1.64 1.88 2abjJ1 LEU 383 HB3 0.02 0.06 -0.01 -0.04 1.64 1.67 2abjJ1 LEU 383 HG 0.02 -0.06 -0.09 -0.04 1.64 1.47 2abjJ1 LEU 383 HD13 0.02 0.01 -0.12 -0.04 0.93 0.81 2abjJ1 LEU 383 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 2abjJ1 SER 384 H 0.01 0.00 0.05 -0.55 8.46 7.98 2abjJ1 SER 384 HA 0.01 0.12 0.25 -0.75 4.49 4.11 2abjJ1 SER 384 HB2 0.01 -0.02 -0.01 -0.04 3.95 3.88 2abjJ1 SER 384 HB3 0.00 0.04 0.02 -0.04 3.93 3.94