============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. PHE 8 1.000 19.008 38.659 63.981 -99.200 -91.000 TYR 10 0.840 22.302 36.747 75.071 -99.200 -91.000 PHE 11 1.000 23.887 45.552 69.251 -99.200 -91.000 TYR 20 0.840 16.532 57.098 63.917 -99.200 -91.000 TYR 34 0.840 -1.021 48.083 82.039 -99.200 -91.000 PHE 46 1.000 16.981 35.027 78.683 -99.200 -91.000 PHE 47 1.000 19.696 38.486 85.634 -99.200 -91.000 HIS 54 0.900 24.473 29.826 85.559 -99.200 -91.000 TYR 64 0.840 12.709 45.974 88.946 -99.200 -91.000 HIS 72 0.900 7.615 44.193 85.439 -99.200 -91.000 TYR 75 0.840 2.971 35.835 85.684 -99.200 -91.000 HIS 79 0.900 7.485 31.650 87.144 -99.200 -91.000 PHE 80 1.000 11.634 33.240 89.503 -99.200 -91.000 TYR 81 0.840 4.573 32.311 97.991 -99.200 -91.000 TRP 89 1.040 10.833 39.289 95.032 -99.200 -91.000 TRP6 89 1.020 11.305 39.546 92.730 -99.200 -91.000 HIS 96 0.900 1.028 54.245 93.505 -99.200 -91.000 HIS 97 0.900 7.519 50.441 94.379 -99.200 -91.000 PHE 113 1.000 12.796 59.807 92.744 -99.200 -91.000 TYR 118 0.840 17.848 53.696 100.469 -99.200 -91.000 HIS 127 0.900 27.746 41.256 105.000 -99.200 -91.000 TYR 149 0.840 23.605 54.453 80.569 -99.200 -91.000 TRP 168 1.040 24.101 48.672 76.641 -99.200 -91.000 TRP6 168 1.020 25.009 50.857 76.754 -99.200 -91.000 PHE 172 1.000 18.725 57.688 70.490 -99.200 -91.000 TRP 176 1.040 29.859 60.247 72.288 -99.200 -91.000 TRP6 176 1.020 28.935 58.170 72.943 -99.200 -91.000 PHE 180 1.000 28.505 55.594 77.954 -99.200 -91.000 TYR 181 0.840 36.100 53.621 80.430 -99.200 -91.000 HIS 184 0.900 32.356 40.800 79.523 -99.200 -91.000 PHE 192 1.000 5.660 40.831 72.788 -99.200 -91.000 TYR 196 0.840 10.603 52.089 63.940 -99.200 -91.000 TYR 206 0.840 28.716 41.452 88.452 -99.200 -91.000 TYR 224 0.840 25.559 49.518 71.260 -99.200 -91.000 TYR 229 0.840 15.925 52.665 60.959 -99.200 -91.000 TYR 230 0.840 18.626 44.107 59.496 -99.200 -91.000 PHE 243 1.000 6.599 31.048 66.717 -99.200 -91.000 TYR 245 0.840 2.985 30.377 70.261 -99.200 -91.000 TYR 250 0.840 12.626 38.754 65.555 -99.200 -91.000 TYR 252 0.840 2.807 37.918 69.775 -99.200 -91.000 PHE 253 1.000 11.375 32.487 65.520 -99.200 -91.000 HIS 254 0.900 13.845 37.913 71.018 -99.200 -91.000 TYR 256 0.840 7.959 28.214 71.063 -99.200 -91.000 PHE 257 1.000 13.625 30.132 69.417 -99.200 -91.000 TYR 263 0.840 14.246 26.115 85.380 -99.200 -91.000 PHE 268 1.000 2.535 23.473 81.256 -99.200 -91.000 PHE 277 1.000 -0.420 27.199 82.553 -99.200 -91.000 PHE 283 1.000 0.308 38.183 75.662 -99.200 -91.000 PHE 285 1.000 -0.090 40.072 86.852 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1av6A1 VAL 3 HA -0.03 -0.03 0.34 -0.75 4.13 3.66 1av6A1 VAL 3 HB -0.03 -0.04 0.16 -0.04 2.12 2.17 1av6A1 VAL 3 HG13 -0.01 -0.01 0.05 -0.04 0.97 0.96 1av6A1 VAL 3 HG23 -0.02 -0.02 -0.13 -0.04 0.95 0.73 1av6A1 VAL 4 H -0.05 0.43 0.42 -0.55 8.24 8.49 1av6A1 VAL 4 HA -0.05 0.07 0.39 -0.75 4.13 3.79 1av6A1 VAL 4 HB -0.06 0.24 -0.06 -0.04 2.12 2.20 1av6A1 VAL 4 HG13 -0.11 -0.03 -0.30 -0.04 0.97 0.49 1av6A1 VAL 4 HG23 -0.06 0.01 0.00 -0.04 0.95 0.86 1av6A1 SER 5 H -0.06 0.27 0.14 -0.55 8.46 8.27 1av6A1 SER 5 HA -0.10 0.01 0.89 -0.75 4.49 4.53 1av6A1 SER 5 HB2 -0.04 0.02 0.13 -0.04 3.95 4.02 1av6A1 SER 5 HB3 -0.04 0.06 -0.02 -0.04 3.93 3.89 1av6A1 LEU 6 H -0.18 0.22 0.05 -0.55 8.37 7.91 1av6A1 LEU 6 HA -0.07 0.18 0.85 -0.75 4.35 4.56 1av6A1 LEU 6 HB2 -0.21 0.01 -0.19 -0.04 1.64 1.21 1av6A1 LEU 6 HB3 -0.02 0.05 -0.13 -0.04 1.64 1.50 1av6A1 LEU 6 HG -0.15 -0.09 -0.50 -0.04 1.64 0.85 1av6A1 LEU 6 HD13 -0.04 0.01 -0.18 -0.04 0.93 0.68 1av6A1 LEU 6 HD23 -0.16 0.05 -0.05 -0.04 0.89 0.69 1av6A1 ASP 7 H -0.01 0.15 0.11 -0.55 8.40 8.09 1av6A1 ASP 7 HA 0.09 0.11 0.51 -0.75 4.63 4.58 1av6A1 ASP 7 HB2 0.02 0.01 0.10 -0.04 2.71 2.80 1av6A1 ASP 7 HB3 0.06 0.03 0.05 -0.04 2.70 2.79 1av6A1 LYS 8 H -0.04 0.14 0.05 -0.55 8.42 8.02 1av6A1 LYS 8 HA -0.64 0.18 0.51 -0.75 4.32 3.61 1av6A1 LYS 8 HB2 0.04 0.10 -0.17 -0.04 1.87 1.80 1av6A1 LYS 8 HB3 -0.09 -0.10 -0.08 -0.04 1.79 1.48 1av6A1 LYS 8 HG2 -0.44 0.30 -0.13 -0.04 1.46 1.14 1av6A1 LYS 8 HG3 -0.53 0.00 0.04 -0.04 1.46 0.94 1av6A1 LYS 8 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.67 1av6A1 LYS 8 HD3 0.12 -0.02 -0.03 -0.04 1.68 1.71 1av6A1 LYS 8 HE2 0.05 -0.03 -0.03 -0.04 2.99 2.94 1av6A1 LYS 8 HE3 -0.01 -0.07 -0.07 -0.04 2.99 2.80 1av6A1 PRO 9 HA -0.25 0.05 0.50 -0.51 4.44 4.24 1av6A1 PRO 9 HB2 -1.00 0.10 -0.12 -0.04 2.28 1.22 1av6A1 PRO 9 HB3 -0.86 0.01 -0.09 -0.04 2.02 1.04 1av6A1 PRO 9 HG2 -0.90 0.03 -0.11 -0.04 2.03 1.01 1av6A1 PRO 9 HG3 -1.17 0.09 -0.05 -0.04 2.03 0.85 1av6A1 PRO 9 HD2 -2.57 0.11 0.14 -0.04 3.68 1.32 1av6A1 PRO 9 HD3 -2.92 0.15 -0.04 -0.04 3.65 0.80 1av6A1 PHE 10 H -0.20 0.11 0.03 -0.55 8.34 7.72 1av6A1 PHE 10 HA -0.08 0.06 0.45 -0.75 4.62 4.30 1av6A1 PHE 10 HB2 -0.02 0.00 0.07 -0.04 3.15 3.16 1av6A1 PHE 10 HB3 -0.03 0.03 -0.16 -0.04 3.06 2.85 1av6A1 PHE 10 HD2 -0.07 0.02 -0.06 -0.04 7.28 7.13 1av6A1 PHE 10 HE2 -0.08 0.04 0.06 -0.04 7.38 7.37 1av6A1 PHE 10 HZ 0.04 -0.01 0.06 -0.04 7.32 7.37 1av6A1 MET 11 H 0.02 0.22 0.16 -0.55 8.47 8.33 1av6A1 MET 11 HA -0.11 0.19 0.63 -0.75 4.52 4.47 1av6A1 MET 11 HB2 0.18 -0.07 0.11 -0.04 2.15 2.33 1av6A1 MET 11 HB3 -0.12 0.01 -0.03 -0.04 2.03 1.85 1av6A1 MET 11 HG2 -0.14 0.16 -0.06 -0.04 2.63 2.54 1av6A1 MET 11 HG3 0.08 0.00 -0.01 -0.04 2.56 2.59 1av6A1 MET 11 HE3 -0.15 0.00 -0.08 -0.04 2.10 1.83 1av6A1 TYR 12 H 0.24 0.11 0.05 -0.55 8.29 8.14 1av6A1 TYR 12 HA 0.16 0.31 1.04 -0.75 4.56 5.31 1av6A1 TYR 12 HB2 0.11 -0.03 0.08 -0.04 3.06 3.18 1av6A1 TYR 12 HB3 0.15 -0.04 0.04 -0.04 2.98 3.08 1av6A1 TYR 12 HD2 0.13 -0.08 -0.28 -0.04 7.15 6.87 1av6A1 TYR 12 HE2 0.19 0.05 -0.11 -0.04 6.85 6.94 1av6A1 PHE 13 H 0.34 0.63 0.21 -0.55 8.34 8.97 1av6A1 PHE 13 HA 0.07 0.07 0.32 -0.75 4.62 4.32 1av6A1 PHE 13 HB2 0.16 0.10 0.08 -0.04 3.15 3.46 1av6A1 PHE 13 HB3 0.21 -0.06 0.12 -0.04 3.06 3.29 1av6A1 PHE 13 HD2 0.12 0.01 -0.12 -0.04 7.28 7.25 1av6A1 PHE 13 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.29 1av6A1 PHE 13 HZ -0.01 0.00 -0.10 -0.04 7.32 7.17 1av6A1 GLU 14 H 0.31 0.08 -0.28 -0.55 8.60 8.16 1av6A1 GLU 14 HA 0.03 0.06 0.30 -0.75 4.29 3.93 1av6A1 GLU 14 HB2 0.13 -0.00 -0.01 -0.04 2.09 2.16 1av6A1 GLU 14 HB3 0.07 0.04 0.04 -0.04 1.99 2.10 1av6A1 GLU 14 HG2 0.13 0.03 0.03 -0.04 2.34 2.49 1av6A1 GLU 14 HG3 0.22 0.01 0.04 -0.04 2.34 2.57 1av6A1 GLU 15 H 0.04 0.50 -0.51 -0.55 8.60 8.08 1av6A1 GLU 15 HA 0.01 0.12 0.53 -0.75 4.29 4.20 1av6A1 GLU 15 HB2 0.16 0.09 0.05 -0.04 2.09 2.36 1av6A1 GLU 15 HB3 0.24 -0.04 0.09 -0.04 1.99 2.24 1av6A1 GLU 15 HG2 0.11 0.02 0.01 -0.04 2.34 2.44 1av6A1 GLU 15 HG3 0.11 -0.06 -0.08 -0.04 2.34 2.27 1av6A1 ILE 16 H -0.38 0.62 -0.16 -0.55 8.25 7.78 1av6A1 ILE 16 HA -1.37 -0.06 0.54 -0.75 4.18 2.54 1av6A1 ILE 16 HB -0.58 0.05 0.18 -0.04 1.89 1.49 1av6A1 ILE 16 HG12 -0.59 -0.06 -0.00 -0.04 1.49 0.79 1av6A1 ILE 16 HG13 -0.45 0.06 0.07 -0.04 1.21 0.85 1av6A1 ILE 16 HG23 -0.25 0.01 -0.02 -0.04 0.93 0.63 1av6A1 ILE 16 HD13 -0.31 -0.00 -0.07 -0.04 0.88 0.45 1av6A1 ASP 17 H -0.38 0.12 0.27 -0.55 8.40 7.87 1av6A1 ASP 17 HA -0.12 0.14 0.36 -0.75 4.63 4.26 1av6A1 ASP 17 HB2 -0.01 -0.03 0.10 -0.04 2.71 2.73 1av6A1 ASP 17 HB3 0.05 0.05 0.12 -0.04 2.70 2.88 1av6A1 ASN 18 H -0.24 0.10 -0.20 -0.55 8.53 7.64 1av6A1 ASN 18 HD21 -0.21 -0.01 0.08 -0.04 7.03 6.84 1av6A1 ASN 18 HD22 -0.46 0.16 0.09 -0.04 7.74 7.48 1av6A1 ASN 18 HA -0.31 0.21 0.92 -0.75 4.76 4.83 1av6A1 ASN 18 HB2 -0.67 -0.06 -0.11 -0.04 2.88 2.00 1av6A1 ASN 18 HB3 -2.11 0.01 -0.09 -0.04 2.79 0.56 1av6A1 GLU 19 H -0.31 0.22 0.18 -0.55 8.60 8.14 1av6A1 GLU 19 HA -0.00 0.28 0.72 -0.75 4.29 4.53 1av6A1 GLU 19 HB2 0.01 -0.09 -0.18 -0.04 2.09 1.79 1av6A1 GLU 19 HB3 -0.07 0.08 -0.26 -0.04 1.99 1.70 1av6A1 GLU 19 HG2 -0.10 -0.01 -0.01 -0.04 2.34 2.18 1av6A1 GLU 19 HG3 -0.04 -0.02 -0.20 -0.04 2.34 2.04 1av6A1 LEU 20 H 0.17 0.74 0.24 -0.55 8.37 8.98 1av6A1 LEU 20 HA 0.11 0.09 0.78 -0.75 4.35 4.56 1av6A1 LEU 20 HB2 0.27 -0.02 -0.25 -0.04 1.64 1.59 1av6A1 LEU 20 HB3 0.47 -0.02 -0.11 -0.04 1.64 1.94 1av6A1 LEU 20 HG 0.29 0.09 -0.09 -0.04 1.64 1.89 1av6A1 LEU 20 HD13 0.10 -0.01 0.05 -0.04 0.93 1.04 1av6A1 LEU 20 HD23 0.13 -0.00 -0.10 -0.04 0.89 0.87 1av6A1 ASP 21 H 0.08 0.13 0.08 -0.55 8.40 8.15 1av6A1 ASP 21 HA 0.04 -0.02 0.43 -0.75 4.63 4.33 1av6A1 ASP 21 HB2 0.01 -0.02 0.12 -0.04 2.71 2.78 1av6A1 ASP 21 HB3 -0.01 0.03 0.07 -0.04 2.70 2.75 1av6A1 TYR 22 H 0.01 0.05 0.15 -0.55 8.29 7.95 1av6A1 TYR 22 HA -1.51 0.06 0.41 -0.75 4.56 2.76 1av6A1 TYR 22 HB2 -0.22 0.05 0.11 -0.04 3.06 2.96 1av6A1 TYR 22 HB3 -0.23 -0.06 0.08 -0.04 2.98 2.72 1av6A1 TYR 22 HD2 -0.23 0.00 -0.08 -0.04 7.15 6.79 1av6A1 TYR 22 HE2 -0.14 0.01 -0.04 -0.04 6.85 6.64 1av6A1 GLU 23 H -1.80 0.19 0.15 -0.55 8.60 6.59 1av6A1 GLU 23 HA -0.41 0.22 0.85 -0.75 4.29 4.20 1av6A1 GLU 23 HB2 -0.20 0.01 0.19 -0.04 2.09 2.06 1av6A1 GLU 23 HB3 -0.23 -0.10 0.08 -0.04 1.99 1.70 1av6A1 GLU 23 HG2 -0.12 -0.01 0.02 -0.04 2.34 2.19 1av6A1 GLU 23 HG3 -0.17 0.18 -0.15 -0.04 2.34 2.16 1av6A1 PRO 24 HA -0.52 0.09 0.49 -0.51 4.44 3.99 1av6A1 PRO 24 HB2 -0.09 0.05 0.00 -0.04 2.28 2.21 1av6A1 PRO 24 HB3 -0.02 0.04 0.08 -0.04 2.02 2.08 1av6A1 PRO 24 HG2 -0.14 0.02 0.08 -0.04 2.03 1.95 1av6A1 PRO 24 HG3 -0.08 0.07 0.06 -0.04 2.03 2.03 1av6A1 PRO 24 HD2 -0.25 0.15 0.26 -0.04 3.68 3.80 1av6A1 PRO 24 HD3 -0.22 0.20 -0.02 -0.04 3.65 3.57 1av6A1 GLU 25 H -0.26 0.12 -0.38 -0.55 8.60 7.54 1av6A1 GLU 25 HA -0.11 0.09 0.27 -0.75 4.29 3.78 1av6A1 GLU 25 HB2 -0.12 0.05 -0.07 -0.04 2.09 1.90 1av6A1 GLU 25 HB3 -0.08 0.04 0.04 -0.04 1.99 1.96 1av6A1 GLU 25 HG2 -0.07 0.05 0.00 -0.04 2.34 2.28 1av6A1 GLU 25 HG3 -0.09 -0.02 0.00 -0.04 2.34 2.19 1av6A1 SER 26 H -0.37 0.31 -0.53 -0.55 8.46 7.32 1av6A1 SER 26 HA -0.36 0.06 0.33 -0.75 4.49 3.76 1av6A1 SER 26 HB2 -0.46 0.02 0.09 -0.04 3.95 3.56 1av6A1 SER 26 HB3 -1.22 0.02 -0.03 -0.04 3.93 2.66 1av6A1 ALA 27 H -0.15 0.31 -0.22 -0.55 8.40 7.79 1av6A1 ALA 27 HA 0.03 0.05 0.32 -0.75 4.34 3.98 1av6A1 ALA 27 HB3 0.02 0.01 0.08 -0.04 1.41 1.47 1av6A1 ASN 28 H -0.06 0.43 -0.67 -0.55 8.53 7.68 1av6A1 ASN 28 HD21 -0.00 -0.05 0.01 -0.04 7.03 6.94 1av6A1 ASN 28 HD22 -0.01 0.03 -0.05 -0.04 7.74 7.66 1av6A1 ASN 28 HA 0.00 0.06 0.58 -0.75 4.76 4.65 1av6A1 ASN 28 HB2 -0.03 -0.10 0.05 -0.04 2.88 2.76 1av6A1 ASN 28 HB3 -0.03 0.21 0.10 -0.04 2.79 3.03 1av6A1 GLU 29 H 0.02 0.53 -0.23 -0.55 8.60 8.37 1av6A1 GLU 29 HA 0.06 0.04 0.58 -0.75 4.29 4.21 1av6A1 GLU 29 HB2 0.31 0.04 -0.05 -0.04 2.09 2.36 1av6A1 GLU 29 HB3 0.16 -0.06 0.10 -0.04 1.99 2.15 1av6A1 GLU 29 HG2 -0.04 0.16 0.18 -0.04 2.34 2.59 1av6A1 GLU 29 HG3 0.17 -0.04 0.04 -0.04 2.34 2.47 1av6A1 VAL 30 H 0.07 0.09 0.15 -0.55 8.24 8.00 1av6A1 VAL 30 HA 0.05 0.05 0.45 -0.75 4.13 3.93 1av6A1 VAL 30 HB 0.05 0.01 0.07 -0.04 2.12 2.20 1av6A1 VAL 30 HG13 0.03 -0.04 -0.06 -0.04 0.97 0.86 1av6A1 VAL 30 HG23 0.03 0.01 0.07 -0.04 0.95 1.03 1av6A1 ALA 31 H 0.05 0.09 0.20 -0.55 8.40 8.19 1av6A1 ALA 31 HA 0.05 0.24 0.93 -0.75 4.34 4.79 1av6A1 ALA 31 HB3 0.08 0.00 0.04 -0.04 1.41 1.50 1av6A1 LYS 32 H 0.03 0.12 0.04 -0.55 8.42 8.06 1av6A1 LYS 32 HA 0.03 0.14 0.88 -0.75 4.32 4.62 1av6A1 LYS 32 HB2 0.02 -0.01 -0.05 -0.04 1.87 1.78 1av6A1 LYS 32 HB3 0.02 0.02 0.15 -0.04 1.79 1.93 1av6A1 LYS 32 HG2 0.02 0.09 0.04 -0.04 1.46 1.56 1av6A1 LYS 32 HG3 -0.01 -0.10 0.05 -0.04 1.46 1.36 1av6A1 LYS 32 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.61 1av6A1 LYS 32 HD3 0.01 0.05 -0.28 -0.04 1.68 1.42 1av6A1 LYS 32 HE2 -0.03 0.03 -0.09 -0.04 2.99 2.87 1av6A1 LYS 32 HE3 -0.02 0.18 0.05 -0.04 2.99 3.16 1av6A1 LYS 33 H 0.05 0.18 0.08 -0.55 8.42 8.18 1av6A1 LYS 33 HA 0.05 0.19 0.80 -0.75 4.32 4.60 1av6A1 LYS 33 HB2 0.10 0.00 0.01 -0.04 1.87 1.94 1av6A1 LYS 33 HB3 0.08 0.03 0.05 -0.04 1.79 1.91 1av6A1 LYS 33 HG2 0.03 -0.03 -0.14 -0.04 1.46 1.28 1av6A1 LYS 33 HG3 0.04 0.04 -0.04 -0.04 1.46 1.47 1av6A1 LYS 33 HD2 0.04 0.01 -0.04 -0.04 1.69 1.67 1av6A1 LYS 33 HD3 0.04 -0.02 -0.28 -0.04 1.68 1.38 1av6A1 LYS 33 HE2 0.03 -0.01 -0.07 -0.04 2.99 2.89 1av6A1 LYS 33 HE3 0.01 0.05 -0.19 -0.04 2.99 2.82 1av6A1 LEU 34 H 0.07 0.00 0.06 -0.55 8.37 7.96 1av6A1 LEU 34 HA 0.07 0.29 0.89 -0.75 4.35 4.84 1av6A1 LEU 34 HB2 0.04 0.15 -0.01 -0.04 1.64 1.79 1av6A1 LEU 34 HB3 0.13 0.07 -0.02 -0.04 1.64 1.78 1av6A1 LEU 34 HG 0.16 -0.19 0.01 -0.04 1.64 1.58 1av6A1 LEU 34 HD13 0.00 -0.00 -0.11 -0.04 0.93 0.78 1av6A1 LEU 34 HD23 0.35 0.02 -0.09 -0.04 0.89 1.14 1av6A1 PRO 35 HA 0.02 -0.06 0.53 -0.51 4.44 4.42 1av6A1 PRO 35 HB2 0.19 0.10 0.01 -0.04 2.28 2.54 1av6A1 PRO 35 HB3 0.07 0.01 0.11 -0.04 2.02 2.17 1av6A1 PRO 35 HG2 0.04 0.09 0.12 -0.04 2.03 2.24 1av6A1 PRO 35 HG3 0.05 0.09 0.13 -0.04 2.03 2.25 1av6A1 PRO 35 HD2 0.05 0.12 0.24 -0.04 3.68 4.05 1av6A1 PRO 35 HD3 0.05 0.15 0.16 -0.04 3.65 3.97 1av6A1 TYR 36 H -0.12 0.12 0.19 -0.55 8.29 7.92 1av6A1 TYR 36 HA -0.04 -0.07 0.35 -0.75 4.56 4.05 1av6A1 TYR 36 HB2 -0.11 0.34 -0.25 -0.04 3.06 3.00 1av6A1 TYR 36 HB3 -0.08 -0.12 0.22 -0.04 2.98 2.95 1av6A1 TYR 36 HD2 -0.04 -0.08 -0.06 -0.04 7.15 6.94 1av6A1 TYR 36 HE2 -0.03 -0.03 0.01 -0.04 6.85 6.76 1av6A1 GLN 37 H -0.02 0.20 -0.14 -0.55 8.47 7.96 1av6A1 GLN 37 HE21 0.03 0.02 0.08 -0.04 6.97 7.06 1av6A1 GLN 37 HE22 0.05 0.27 -0.34 -0.04 7.69 7.64 1av6A1 GLN 37 HA -0.04 0.14 0.30 -0.75 4.36 4.00 1av6A1 GLN 37 HB2 0.03 0.25 0.16 -0.04 2.15 2.54 1av6A1 GLN 37 HB3 0.02 -0.07 0.09 -0.04 2.02 2.02 1av6A1 GLN 37 HG2 0.11 0.48 0.03 -0.04 2.40 2.99 1av6A1 GLN 37 HG3 0.16 -0.03 0.07 -0.04 2.39 2.54 1av6A1 GLY 38 H -0.02 0.07 -0.05 -0.55 8.43 7.88 1av6A1 GLY 38 HA2 -0.00 0.17 0.39 -0.51 4.01 4.06 1av6A1 GLY 38 HA3 -0.01 0.04 0.27 -0.51 4.01 3.81 1av6A1 GLN 39 H 0.02 0.06 -0.37 -0.55 8.47 7.64 1av6A1 GLN 39 HE21 0.17 -0.05 -0.04 -0.04 6.97 7.00 1av6A1 GLN 39 HE22 0.10 0.07 -0.02 -0.04 7.69 7.80 1av6A1 GLN 39 HA 0.02 -0.01 0.32 -0.75 4.36 3.93 1av6A1 GLN 39 HB2 0.20 0.23 0.08 -0.04 2.15 2.63 1av6A1 GLN 39 HB3 0.20 -0.01 -0.03 -0.04 2.02 2.13 1av6A1 GLN 39 HG2 0.17 -0.04 0.03 -0.04 2.40 2.52 1av6A1 GLN 39 HG3 0.46 0.07 0.03 -0.04 2.39 2.91 1av6A1 LEU 40 H -0.06 0.47 -0.24 -0.55 8.37 7.99 1av6A1 LEU 40 HA -0.17 0.02 0.51 -0.75 4.35 3.95 1av6A1 LEU 40 HB2 -0.34 0.06 0.07 -0.04 1.64 1.39 1av6A1 LEU 40 HB3 -0.25 0.16 0.20 -0.04 1.64 1.71 1av6A1 LEU 40 HG -0.62 0.00 -0.24 -0.04 1.64 0.74 1av6A1 LEU 40 HD13 -0.40 -0.02 -0.04 -0.04 0.93 0.43 1av6A1 LEU 40 HD23 -1.03 -0.00 -0.06 -0.04 0.89 -0.24 1av6A1 LYS 41 H -0.07 0.74 0.01 -0.55 8.42 8.54 1av6A1 LYS 41 HA -0.01 0.10 0.30 -0.75 4.32 3.95 1av6A1 LYS 41 HB2 0.05 0.21 -0.14 -0.04 1.87 1.94 1av6A1 LYS 41 HB3 -0.01 0.01 0.11 -0.04 1.79 1.85 1av6A1 LYS 41 HG2 -0.01 -0.08 -0.30 -0.04 1.46 1.03 1av6A1 LYS 41 HG3 0.01 0.14 -0.30 -0.04 1.46 1.27 1av6A1 LYS 41 HD2 0.01 -0.03 -0.13 -0.04 1.69 1.50 1av6A1 LYS 41 HD3 0.02 -0.02 -0.09 -0.04 1.68 1.54 1av6A1 LYS 41 HE2 -0.01 0.12 -0.03 -0.04 2.99 3.04 1av6A1 LYS 41 HE3 0.01 -0.02 -0.18 -0.04 2.99 2.76 1av6A1 LEU 42 H -0.14 0.50 -0.37 -0.55 8.37 7.81 1av6A1 LEU 42 HA -0.06 0.05 0.42 -0.75 4.35 4.00 1av6A1 LEU 42 HB2 -0.72 0.05 0.07 -0.04 1.64 1.00 1av6A1 LEU 42 HB3 -0.41 -0.04 -0.07 -0.04 1.64 1.08 1av6A1 LEU 42 HG -0.05 0.13 -0.02 -0.04 1.64 1.65 1av6A1 LEU 42 HD13 0.11 -0.04 -0.13 -0.04 0.93 0.83 1av6A1 LEU 42 HD23 0.08 -0.00 -0.06 -0.04 0.89 0.87 1av6A1 LEU 43 H -0.24 0.44 -0.22 -0.55 8.37 7.80 1av6A1 LEU 43 HA 0.18 -0.01 0.34 -0.75 4.35 4.11 1av6A1 LEU 43 HB2 -0.00 0.13 0.20 -0.04 1.64 1.93 1av6A1 LEU 43 HB3 -0.08 0.09 0.19 -0.04 1.64 1.80 1av6A1 LEU 43 HG -0.06 -0.01 -0.10 -0.04 1.64 1.43 1av6A1 LEU 43 HD13 0.24 -0.02 0.01 -0.04 0.93 1.12 1av6A1 LEU 43 HD23 -0.28 -0.01 0.00 -0.04 0.89 0.56 1av6A1 LEU 44 H -0.05 0.59 -0.12 -0.55 8.37 8.24 1av6A1 LEU 44 HA 0.03 0.01 0.28 -0.75 4.35 3.91 1av6A1 LEU 44 HB2 -0.04 0.15 0.04 -0.04 1.64 1.75 1av6A1 LEU 44 HB3 -0.03 -0.04 -0.03 -0.04 1.64 1.50 1av6A1 LEU 44 HG -0.11 0.17 0.02 -0.04 1.64 1.68 1av6A1 LEU 44 HD13 -0.05 -0.00 -0.10 -0.04 0.93 0.74 1av6A1 LEU 44 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.76 1av6A1 GLY 45 H 0.03 0.38 -0.33 -0.55 8.43 7.97 1av6A1 GLY 45 HA2 0.13 0.06 0.44 -0.51 4.01 4.13 1av6A1 GLY 45 HA3 0.08 0.08 0.26 -0.51 4.01 3.91 1av6A1 GLU 46 H 0.15 0.53 -0.17 -0.55 8.60 8.57 1av6A1 GLU 46 HA 0.29 0.00 0.45 -0.75 4.29 4.28 1av6A1 GLU 46 HB2 0.30 0.10 0.13 -0.04 2.09 2.57 1av6A1 GLU 46 HB3 0.37 -0.05 -0.02 -0.04 1.99 2.25 1av6A1 GLU 46 HG2 0.16 -0.05 -0.04 -0.04 2.34 2.37 1av6A1 GLU 46 HG3 0.16 0.06 0.04 -0.04 2.34 2.55 1av6A1 LEU 47 H 0.21 0.81 -0.04 -0.55 8.37 8.80 1av6A1 LEU 47 HA 0.28 -0.00 0.28 -0.75 4.35 4.16 1av6A1 LEU 47 HB2 0.11 0.09 0.09 -0.04 1.64 1.89 1av6A1 LEU 47 HB3 0.08 0.01 -0.12 -0.04 1.64 1.56 1av6A1 LEU 47 HG 0.06 -0.01 -0.03 -0.04 1.64 1.62 1av6A1 LEU 47 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.73 1av6A1 LEU 47 HD23 -0.44 -0.01 -0.03 -0.04 0.89 0.37 1av6A1 PHE 48 H 0.30 0.47 -0.31 -0.55 8.34 8.25 1av6A1 PHE 48 HA 0.08 0.03 0.33 -0.75 4.62 4.30 1av6A1 PHE 48 HB2 0.05 0.01 0.11 -0.04 3.15 3.28 1av6A1 PHE 48 HB3 0.08 0.12 0.22 -0.04 3.06 3.44 1av6A1 PHE 48 HD2 0.08 0.06 0.04 -0.04 7.28 7.42 1av6A1 PHE 48 HE2 0.10 -0.02 -0.03 -0.04 7.38 7.40 1av6A1 PHE 48 HZ 0.21 -0.05 -0.05 -0.04 7.32 7.39 1av6A1 PHE 49 H 0.37 0.69 -0.03 -0.55 8.34 8.82 1av6A1 PHE 49 HA -0.32 -0.00 0.41 -0.75 4.62 3.96 1av6A1 PHE 49 HB2 0.07 -0.02 0.09 -0.04 3.15 3.25 1av6A1 PHE 49 HB3 0.07 0.11 0.16 -0.04 3.06 3.36 1av6A1 PHE 49 HD2 -0.03 0.00 -0.06 -0.04 7.28 7.15 1av6A1 PHE 49 HE2 -0.07 0.01 -0.17 -0.04 7.38 7.10 1av6A1 PHE 49 HZ -0.05 -0.04 -0.28 -0.04 7.32 6.91 1av6A1 LEU 50 H 0.17 0.71 -0.13 -0.55 8.37 8.57 1av6A1 LEU 50 HA -0.41 -0.02 0.35 -0.75 4.35 3.52 1av6A1 LEU 50 HB2 0.26 0.38 0.09 -0.04 1.64 2.33 1av6A1 LEU 50 HB3 -0.03 -0.04 -0.06 -0.04 1.64 1.47 1av6A1 LEU 50 HG -0.31 -0.03 -0.02 -0.04 1.64 1.24 1av6A1 LEU 50 HD13 0.08 -0.01 -0.10 -0.04 0.93 0.86 1av6A1 LEU 50 HD23 0.18 -0.01 -0.11 -0.04 0.89 0.91 1av6A1 SER 51 H 0.03 0.48 -0.46 -0.55 8.46 7.97 1av6A1 SER 51 HA 0.30 0.01 0.74 -0.75 4.49 4.78 1av6A1 SER 51 HB2 0.03 0.15 0.08 -0.04 3.95 4.17 1av6A1 SER 51 HB3 0.03 0.11 0.04 -0.04 3.93 4.07 1av6A1 LYS 52 H -0.23 0.46 -0.08 -0.55 8.42 8.01 1av6A1 LYS 52 HA -0.09 0.05 0.37 -0.75 4.32 3.90 1av6A1 LYS 52 HB2 -0.37 0.13 0.13 -0.04 1.87 1.72 1av6A1 LYS 52 HB3 -0.28 -0.06 0.06 -0.04 1.79 1.46 1av6A1 LYS 52 HG2 -0.56 0.33 0.13 -0.04 1.46 1.32 1av6A1 LYS 52 HG3 -0.46 -0.10 0.02 -0.04 1.46 0.88 1av6A1 LYS 52 HD2 -0.37 -0.05 -0.03 -0.04 1.69 1.21 1av6A1 LYS 52 HD3 -0.11 -0.04 0.01 -0.04 1.68 1.49 1av6A1 LYS 52 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1av6A1 LYS 52 HE3 -0.07 -0.00 -0.02 -0.04 2.99 2.85 1av6A1 LEU 53 H -0.35 0.41 -0.32 -0.55 8.37 7.57 1av6A1 LEU 53 HA -0.31 0.07 0.33 -0.75 4.35 3.70 1av6A1 LEU 53 HB2 -0.45 0.07 0.06 -0.04 1.64 1.28 1av6A1 LEU 53 HB3 -0.29 -0.04 -0.22 -0.04 1.64 1.05 1av6A1 LEU 53 HG -0.31 0.02 -0.17 -0.04 1.64 1.14 1av6A1 LEU 53 HD13 -0.51 0.02 -0.11 -0.04 0.93 0.29 1av6A1 LEU 53 HD23 -0.81 0.01 -0.19 -0.04 0.89 -0.14 1av6A1 GLN 54 H -0.07 0.45 -0.24 -0.55 8.47 8.06 1av6A1 GLN 54 HE21 -0.07 -0.01 -0.04 -0.04 6.97 6.81 1av6A1 GLN 54 HE22 -0.45 0.01 -0.04 -0.04 7.69 7.18 1av6A1 GLN 54 HA -0.06 -0.11 0.51 -0.75 4.36 3.95 1av6A1 GLN 54 HB2 0.11 0.12 0.23 -0.04 2.15 2.57 1av6A1 GLN 54 HB3 0.27 0.12 0.25 -0.04 2.02 2.62 1av6A1 GLN 54 HG2 -0.19 0.02 -0.05 -0.04 2.40 2.14 1av6A1 GLN 54 HG3 -0.02 -0.07 0.06 -0.04 2.39 2.32 1av6A1 ARG 55 H 0.15 0.73 -0.20 -0.55 8.46 8.58 1av6A1 ARG 55 HA 0.13 -0.02 0.22 -0.75 4.34 3.92 1av6A1 ARG 55 HB2 0.24 0.20 0.18 -0.04 1.90 2.47 1av6A1 ARG 55 HB3 0.25 0.13 0.09 -0.04 1.80 2.24 1av6A1 ARG 55 HG2 0.15 -0.03 0.03 -0.04 1.67 1.78 1av6A1 ARG 55 HG3 0.28 -0.03 0.06 -0.04 1.67 1.93 1av6A1 ARG 55 HD2 0.15 -0.03 0.00 -0.04 3.22 3.30 1av6A1 ARG 55 HD3 0.11 -0.05 0.01 -0.04 3.22 3.25 1av6A1 HIS 56 H 0.13 0.21 -0.58 -0.55 8.41 7.62 1av6A1 HIS 56 HA -0.02 0.11 0.77 -0.75 4.63 4.73 1av6A1 HIS 56 HB2 -0.07 0.00 0.09 -0.04 3.26 3.25 1av6A1 HIS 56 HB3 -0.04 -0.03 0.08 -0.04 3.20 3.16 1av6A1 HIS 56 HD2 -0.01 -0.04 -0.17 -0.04 6.97 6.70 1av6A1 HIS 56 HE1 -0.02 -0.07 -0.02 -0.04 7.75 7.59 1av6A1 GLY 57 H 0.02 0.53 -0.11 -0.55 8.43 8.32 1av6A1 GLY 57 HA2 -0.03 -0.04 0.38 -0.51 4.01 3.81 1av6A1 GLY 57 HA3 -0.01 0.07 0.54 -0.51 4.01 4.10 1av6A1 ILE 58 H -0.05 0.53 0.09 -0.55 8.25 8.27 1av6A1 ILE 58 HA -0.05 0.26 0.80 -0.75 4.18 4.44 1av6A1 ILE 58 HB -0.13 -0.08 -0.06 -0.04 1.89 1.59 1av6A1 ILE 58 HG12 0.01 0.08 -0.20 -0.04 1.49 1.34 1av6A1 ILE 58 HG13 0.03 -0.03 -0.34 -0.04 1.21 0.82 1av6A1 ILE 58 HG23 -0.05 0.01 -0.02 -0.04 0.93 0.82 1av6A1 ILE 58 HD13 -0.03 -0.00 -0.05 -0.04 0.88 0.76 1av6A1 LEU 59 H -0.10 0.06 -0.09 -0.55 8.37 7.68 1av6A1 LEU 59 HA -0.20 0.15 0.47 -0.75 4.35 4.01 1av6A1 LEU 59 HB2 -0.22 -0.06 -0.18 -0.04 1.64 1.14 1av6A1 LEU 59 HB3 -0.17 -0.01 -0.01 -0.04 1.64 1.41 1av6A1 LEU 59 HG -0.35 0.01 -0.13 -0.04 1.64 1.12 1av6A1 LEU 59 HD13 -0.41 -0.00 -0.04 -0.04 0.93 0.43 1av6A1 LEU 59 HD23 -0.85 0.07 -0.01 -0.04 0.89 0.05 1av6A1 ASP 60 H -0.08 0.03 -0.10 -0.55 8.40 7.71 1av6A1 ASP 60 HA -0.06 0.20 0.66 -0.75 4.63 4.67 1av6A1 ASP 60 HB2 -0.05 -0.04 0.10 -0.04 2.71 2.69 1av6A1 ASP 60 HB3 -0.05 0.05 0.08 -0.04 2.70 2.74 1av6A1 GLY 61 H -0.05 0.64 0.36 -0.55 8.43 8.84 1av6A1 GLY 61 HA2 -0.04 -0.05 0.31 -0.51 4.01 3.72 1av6A1 GLY 61 HA3 -0.04 0.07 0.55 -0.51 4.01 4.08 1av6A1 ALA 62 H -0.10 0.24 -0.47 -0.55 8.40 7.53 1av6A1 ALA 62 HA -0.08 0.15 0.66 -0.75 4.34 4.32 1av6A1 ALA 62 HB3 -0.14 0.05 -0.01 -0.04 1.41 1.27 1av6A1 THR 63 H -0.10 0.75 0.27 -0.55 8.28 8.65 1av6A1 THR 63 HA -0.16 0.15 1.09 -0.75 4.39 4.71 1av6A1 THR 63 HB -0.05 -0.03 0.03 -0.04 4.32 4.23 1av6A1 THR 63 HG23 -0.03 -0.02 -0.22 -0.04 1.22 0.91 1av6A1 VAL 64 H -0.41 0.50 0.22 -0.55 8.24 8.01 1av6A1 VAL 64 HA -0.20 0.18 0.88 -0.75 4.13 4.23 1av6A1 VAL 64 HB -1.20 -0.05 0.12 -0.04 2.12 0.95 1av6A1 VAL 64 HG13 -0.20 -0.02 -0.22 -0.04 0.97 0.50 1av6A1 VAL 64 HG23 -0.67 0.01 -0.09 -0.04 0.95 0.16 1av6A1 VAL 65 H -0.02 0.70 0.35 -0.55 8.24 8.73 1av6A1 VAL 65 HA 0.10 0.19 0.93 -0.75 4.13 4.59 1av6A1 VAL 65 HB 0.03 0.01 0.18 -0.04 2.12 2.31 1av6A1 VAL 65 HG13 0.09 -0.03 -0.12 -0.04 0.97 0.87 1av6A1 VAL 65 HG23 0.02 0.02 -0.11 -0.04 0.95 0.84 1av6A1 TYR 66 H 0.28 0.63 0.24 -0.55 8.29 8.89 1av6A1 TYR 66 HA 0.13 0.31 0.96 -0.75 4.56 5.21 1av6A1 TYR 66 HB2 0.27 0.02 -0.05 -0.04 3.06 3.25 1av6A1 TYR 66 HB3 0.20 -0.10 0.16 -0.04 2.98 3.20 1av6A1 TYR 66 HD2 0.26 0.04 -0.38 -0.04 7.15 7.04 1av6A1 TYR 66 HE2 0.24 0.08 -0.23 -0.04 6.85 6.90 1av6A1 ILE 67 H 0.24 0.66 0.30 -0.55 8.25 8.91 1av6A1 ILE 67 HA 0.22 0.17 0.90 -0.75 4.18 4.71 1av6A1 ILE 67 HB 0.15 -0.01 0.20 -0.04 1.89 2.19 1av6A1 ILE 67 HG12 0.17 -0.00 -0.02 -0.04 1.49 1.59 1av6A1 ILE 67 HG13 0.14 0.09 -0.12 -0.04 1.21 1.28 1av6A1 ILE 67 HG23 0.16 -0.03 -0.03 -0.04 0.93 0.99 1av6A1 ILE 67 HD13 0.10 -0.01 -0.03 -0.04 0.88 0.90 1av6A1 GLY 68 H 0.18 0.64 0.42 -0.55 8.43 9.12 1av6A1 GLY 68 HA2 0.15 -0.10 0.39 -0.51 4.01 3.93 1av6A1 GLY 68 HA3 0.19 -0.01 0.50 -0.51 4.01 4.18 1av6A1 SER 69 H 0.12 0.14 -0.04 -0.55 8.46 8.13 1av6A1 SER 69 HA -0.27 0.25 0.56 -0.75 4.49 4.27 1av6A1 SER 69 HB2 -0.31 -0.03 -0.02 -0.04 3.95 3.55 1av6A1 SER 69 HB3 -0.44 0.07 -0.22 -0.04 3.93 3.31 1av6A1 ALA 70 H -0.03 0.04 -0.20 -0.55 8.40 7.66 1av6A1 ALA 70 HA -0.03 0.11 0.61 -0.75 4.34 4.28 1av6A1 ALA 70 HB3 -0.35 0.06 -0.27 -0.04 1.41 0.81 1av6A1 PRO 71 HA -0.12 0.22 0.41 -0.51 4.44 4.44 1av6A1 PRO 71 HB2 -0.01 -0.05 0.04 -0.04 2.28 2.22 1av6A1 PRO 71 HB3 -0.04 0.15 0.10 -0.04 2.02 2.18 1av6A1 PRO 71 HG2 0.06 -0.14 0.08 -0.04 2.03 1.99 1av6A1 PRO 71 HG3 0.04 0.08 0.08 -0.04 2.03 2.18 1av6A1 PRO 71 HD2 0.03 0.16 0.53 -0.04 3.68 4.37 1av6A1 PRO 71 HD3 0.00 0.11 0.00 -0.04 3.65 3.73 1av6A1 GLY 72 H 0.03 0.19 -0.19 -0.55 8.43 7.91 1av6A1 GLY 72 HA2 -0.12 0.04 0.24 -0.51 4.01 3.65 1av6A1 GLY 72 HA3 -0.14 0.28 0.36 -0.51 4.01 4.00 1av6A1 THR 73 H 0.06 0.08 -0.25 -0.55 8.28 7.62 1av6A1 THR 73 HA 0.02 0.09 0.28 -0.75 4.39 4.02 1av6A1 THR 73 HB 0.16 -0.05 0.08 -0.04 4.32 4.48 1av6A1 THR 73 HG23 -0.11 0.04 -0.05 -0.04 1.22 1.06 1av6A1 HIS 74 H 0.19 0.02 -0.32 -0.55 8.41 7.75 1av6A1 HIS 74 HA 0.31 0.13 0.38 -0.75 4.63 4.69 1av6A1 HIS 74 HB2 0.08 0.04 0.07 -0.04 3.26 3.41 1av6A1 HIS 74 HB3 0.10 -0.03 0.05 -0.04 3.20 3.28 1av6A1 HIS 74 HD2 0.15 -0.01 -0.33 -0.04 6.97 6.74 1av6A1 HIS 74 HE1 0.17 0.03 -0.11 -0.04 7.75 7.80 1av6A1 ILE 75 H -0.46 0.60 -0.28 -0.55 8.25 7.56 1av6A1 ILE 75 HA -0.22 0.04 0.42 -0.75 4.18 3.66 1av6A1 ILE 75 HB -0.33 0.12 0.08 -0.04 1.89 1.71 1av6A1 ILE 75 HG12 -0.22 -0.00 -0.04 -0.04 1.49 1.19 1av6A1 ILE 75 HG13 -0.84 -0.13 0.04 -0.04 1.21 0.24 1av6A1 ILE 75 HG23 -0.37 -0.00 -0.06 -0.04 0.93 0.45 1av6A1 ILE 75 HD13 -0.56 0.01 0.01 -0.04 0.88 0.30 1av6A1 ARG 76 H -0.10 0.32 -0.22 -0.55 8.46 7.90 1av6A1 ARG 76 HA -0.25 0.06 0.34 -0.75 4.34 3.74 1av6A1 ARG 76 HB2 -0.05 0.00 -0.02 -0.04 1.90 1.79 1av6A1 ARG 76 HB3 0.15 0.10 0.07 -0.04 1.80 2.08 1av6A1 ARG 76 HG2 0.06 0.03 -0.01 -0.04 1.67 1.71 1av6A1 ARG 76 HG3 -0.03 -0.04 -0.16 -0.04 1.67 1.40 1av6A1 ARG 76 HD2 -0.18 -0.12 0.09 -0.04 3.22 2.98 1av6A1 ARG 76 HD3 -0.10 0.21 0.06 -0.04 3.22 3.35 1av6A1 TYR 77 H -0.18 0.20 -0.30 -0.55 8.29 7.46 1av6A1 TYR 77 HA -0.55 0.06 0.41 -0.75 4.56 3.73 1av6A1 TYR 77 HB2 -1.60 0.02 0.07 -0.04 3.06 1.51 1av6A1 TYR 77 HB3 -0.33 0.15 0.09 -0.04 2.98 2.85 1av6A1 TYR 77 HD2 -0.57 0.02 -0.18 -0.04 7.15 6.38 1av6A1 TYR 77 HE2 -0.08 0.03 -0.16 -0.04 6.85 6.59 1av6A1 LEU 78 H -0.00 0.37 -0.14 -0.55 8.37 8.06 1av6A1 LEU 78 HA 0.10 0.03 0.45 -0.75 4.35 4.17 1av6A1 LEU 78 HB2 -0.11 0.15 0.14 -0.04 1.64 1.78 1av6A1 LEU 78 HB3 0.35 -0.00 -0.12 -0.04 1.64 1.83 1av6A1 LEU 78 HG 0.26 0.05 0.01 -0.04 1.64 1.91 1av6A1 LEU 78 HD13 0.43 -0.02 -0.09 -0.04 0.93 1.21 1av6A1 LEU 78 HD23 0.35 0.01 -0.07 -0.04 0.89 1.14 1av6A1 ARG 79 H -0.35 0.63 -0.20 -0.55 8.46 7.98 1av6A1 ARG 79 HA -0.13 0.04 0.44 -0.75 4.34 3.93 1av6A1 ARG 79 HB2 -0.95 0.01 0.03 -0.04 1.90 0.95 1av6A1 ARG 79 HB3 -0.38 0.11 0.16 -0.04 1.80 1.65 1av6A1 ARG 79 HG2 -0.29 0.00 -0.05 -0.04 1.67 1.30 1av6A1 ARG 79 HG3 -0.45 -0.03 -0.08 -0.04 1.67 1.06 1av6A1 ARG 79 HD2 -0.25 0.03 -0.09 -0.04 3.22 2.88 1av6A1 ARG 79 HD3 -0.19 0.01 -0.59 -0.04 3.22 2.41 1av6A1 ASP 80 H -0.20 0.61 -0.09 -0.55 8.40 8.16 1av6A1 ASP 80 HA -0.01 0.02 0.37 -0.75 4.63 4.26 1av6A1 ASP 80 HB2 -0.32 0.08 0.14 -0.04 2.71 2.56 1av6A1 ASP 80 HB3 -0.12 -0.05 0.04 -0.04 2.70 2.52 1av6A1 HIS 81 H -0.14 0.46 -0.34 -0.55 8.41 7.84 1av6A1 HIS 81 HA -0.22 -0.00 0.37 -0.75 4.63 4.02 1av6A1 HIS 81 HB2 -0.38 0.09 0.12 -0.04 3.26 3.05 1av6A1 HIS 81 HB3 -0.34 0.11 0.19 -0.04 3.20 3.11 1av6A1 HIS 81 HD2 -1.79 -0.02 -0.15 -0.04 6.97 4.97 1av6A1 HIS 81 HE1 0.02 0.01 -0.03 -0.04 7.75 7.71 1av6A1 PHE 82 H 0.13 0.49 -0.03 -0.55 8.34 8.37 1av6A1 PHE 82 HA 0.07 0.02 0.46 -0.75 4.62 4.41 1av6A1 PHE 82 HB2 0.33 0.10 0.03 -0.04 3.15 3.57 1av6A1 PHE 82 HB3 0.17 -0.04 -0.04 -0.04 3.06 3.12 1av6A1 PHE 82 HD2 0.32 0.07 -0.00 -0.04 7.28 7.62 1av6A1 PHE 82 HE2 0.27 -0.03 -0.07 -0.04 7.38 7.50 1av6A1 PHE 82 HZ 0.17 0.04 -0.15 -0.04 7.32 7.33 1av6A1 TYR 83 H 0.29 0.36 -0.46 -0.55 8.29 7.93 1av6A1 TYR 83 HA 0.10 0.14 0.41 -0.75 4.56 4.46 1av6A1 TYR 83 HB2 0.08 0.09 0.11 -0.04 3.06 3.30 1av6A1 TYR 83 HB3 0.00 0.04 0.20 -0.04 2.98 3.18 1av6A1 TYR 83 HD2 0.02 0.03 -0.01 -0.04 7.15 7.16 1av6A1 TYR 83 HE2 0.01 -0.03 -0.02 -0.04 6.85 6.77 1av6A1 ASN 84 H 0.05 0.70 -0.03 -0.55 8.53 8.70 1av6A1 ASN 84 HD21 0.02 -0.06 -0.00 -0.04 7.03 6.95 1av6A1 ASN 84 HD22 -0.02 -0.05 -0.00 -0.04 7.74 7.63 1av6A1 ASN 84 HA -0.17 0.02 0.41 -0.75 4.76 4.28 1av6A1 ASN 84 HB2 -0.11 0.13 0.16 -0.04 2.88 3.02 1av6A1 ASN 84 HB3 -0.08 -0.10 0.06 -0.04 2.79 2.64 1av6A1 LEU 85 H -0.09 0.29 -0.48 -0.55 8.37 7.54 1av6A1 LEU 85 HA -0.10 0.01 0.50 -0.75 4.35 4.01 1av6A1 LEU 85 HB2 -0.02 0.05 0.17 -0.04 1.64 1.80 1av6A1 LEU 85 HB3 0.02 -0.06 -0.04 -0.04 1.64 1.52 1av6A1 LEU 85 HG -0.18 -0.03 -0.13 -0.04 1.64 1.26 1av6A1 LEU 85 HD13 0.00 -0.02 -0.29 -0.04 0.93 0.58 1av6A1 LEU 85 HD23 -0.47 0.10 -0.08 -0.04 0.89 0.39 1av6A1 GLY 86 H -0.06 0.39 -0.33 -0.55 8.43 7.88 1av6A1 GLY 86 HA2 -0.10 0.02 0.25 -0.51 4.01 3.67 1av6A1 GLY 86 HA3 -0.06 0.11 0.76 -0.51 4.01 4.31 1av6A1 VAL 87 H 0.06 0.23 -0.05 -0.55 8.24 7.93 1av6A1 VAL 87 HA 0.02 0.01 0.36 -0.75 4.13 3.75 1av6A1 VAL 87 HB 0.22 -0.00 -0.05 -0.04 2.12 2.24 1av6A1 VAL 87 HG13 -0.03 0.01 -0.22 -0.04 0.97 0.68 1av6A1 VAL 87 HG23 0.14 -0.01 -0.06 -0.04 0.95 0.98 1av6A1 ILE 88 H 0.00 0.06 0.19 -0.55 8.25 7.96 1av6A1 ILE 88 HA 0.08 0.18 0.85 -0.75 4.18 4.54 1av6A1 ILE 88 HB -0.00 -0.10 0.23 -0.04 1.89 1.98 1av6A1 ILE 88 HG12 0.01 -0.03 0.03 -0.04 1.49 1.46 1av6A1 ILE 88 HG13 0.04 0.06 0.02 -0.04 1.21 1.28 1av6A1 ILE 88 HG23 0.01 0.00 -0.11 -0.04 0.93 0.80 1av6A1 ILE 88 HD13 -0.01 0.02 -0.02 -0.04 0.88 0.84 1av6A1 ILE 89 H 0.12 0.30 0.16 -0.55 8.25 8.28 1av6A1 ILE 89 HA -0.11 0.36 0.76 -0.75 4.18 4.43 1av6A1 ILE 89 HB 0.18 -0.05 -0.09 -0.04 1.89 1.90 1av6A1 ILE 89 HG12 -0.22 0.29 -0.01 -0.04 1.49 1.51 1av6A1 ILE 89 HG13 -0.02 -0.13 -0.68 -0.04 1.21 0.34 1av6A1 ILE 89 HG23 -0.85 0.00 -0.16 -0.04 0.93 -0.11 1av6A1 ILE 89 HD13 -0.28 -0.03 -0.13 -0.04 0.88 0.39 1av6A1 LYS 90 H -0.20 0.47 0.29 -0.55 8.42 8.42 1av6A1 LYS 90 HA 0.11 0.23 0.94 -0.75 4.32 4.84 1av6A1 LYS 90 HB2 -0.04 -0.05 0.15 -0.04 1.87 1.89 1av6A1 LYS 90 HB3 0.03 0.02 0.04 -0.04 1.79 1.84 1av6A1 LYS 90 HG2 0.00 0.00 -0.07 -0.04 1.46 1.35 1av6A1 LYS 90 HG3 0.03 0.03 -0.12 -0.04 1.46 1.36 1av6A1 LYS 90 HD2 -0.02 -0.18 -0.54 -0.04 1.69 0.92 1av6A1 LYS 90 HD3 -0.06 0.22 -0.27 -0.04 1.68 1.53 1av6A1 LYS 90 HE2 -0.00 -0.05 -0.12 -0.04 2.99 2.77 1av6A1 LYS 90 HE3 -0.02 -0.06 -0.18 -0.04 2.99 2.68 1av6A1 TRP 91 H 0.38 0.74 0.33 -0.55 7.97 8.87 1av6A1 TRP 91 HE1 0.10 0.05 -0.14 -0.04 10.20 10.18 1av6A1 TRP 91 HA 0.04 0.31 1.11 -0.75 4.62 5.33 1av6A1 TRP 91 HB2 0.00 -0.05 0.18 -0.04 3.23 3.32 1av6A1 TRP 91 HB3 0.03 -0.05 -0.03 -0.04 3.23 3.14 1av6A1 TRP 91 HD1 0.03 0.18 -0.15 -0.04 7.22 7.25 1av6A1 TRP 91 HE3 0.14 -0.00 -0.08 -0.04 7.59 7.60 1av6A1 TRP 91 HZ2 0.25 0.06 -0.19 -0.04 7.44 7.53 1av6A1 TRP 91 HZ3 0.25 -0.04 -0.11 -0.04 7.13 7.20 1av6A1 TRP 91 HH2 0.23 -0.01 -0.15 -0.04 7.19 7.22 1av6A1 MET 92 H 0.18 0.72 0.30 -0.55 8.47 9.12 1av6A1 MET 92 HA 0.11 0.15 0.98 -0.75 4.52 5.00 1av6A1 MET 92 HB2 0.07 0.07 -0.16 -0.04 2.15 2.09 1av6A1 MET 92 HB3 0.09 -0.05 0.13 -0.04 2.03 2.16 1av6A1 MET 92 HG2 0.12 -0.06 -0.27 -0.04 2.63 2.38 1av6A1 MET 92 HG3 0.08 0.03 -0.05 -0.04 2.56 2.59 1av6A1 MET 92 HE3 0.04 0.02 -0.10 -0.04 2.10 2.01 1av6A1 LEU 93 H 0.05 0.72 0.25 -0.55 8.37 8.84 1av6A1 LEU 93 HA 0.14 0.30 0.99 -0.75 4.35 5.03 1av6A1 LEU 93 HB2 -0.45 -0.07 0.15 -0.04 1.64 1.23 1av6A1 LEU 93 HB3 -0.20 -0.04 -0.01 -0.04 1.64 1.35 1av6A1 LEU 93 HG -0.04 0.02 -0.15 -0.04 1.64 1.43 1av6A1 LEU 93 HD13 -0.35 -0.00 -0.10 -0.04 0.93 0.44 1av6A1 LEU 93 HD23 0.17 0.01 -0.21 -0.04 0.89 0.82 1av6A1 ILE 94 H 0.19 0.67 0.38 -0.55 8.25 8.94 1av6A1 ILE 94 HA 0.15 0.38 1.16 -0.75 4.18 5.12 1av6A1 ILE 94 HB 0.19 -0.14 0.14 -0.04 1.89 2.03 1av6A1 ILE 94 HG12 0.23 0.05 -0.23 -0.04 1.49 1.50 1av6A1 ILE 94 HG13 0.18 0.02 -0.36 -0.04 1.21 1.01 1av6A1 ILE 94 HG23 0.14 0.03 -0.10 -0.04 0.93 0.95 1av6A1 ILE 94 HD13 0.26 -0.00 -0.12 -0.04 0.88 0.98 1av6A1 ASP 95 H 0.01 0.72 0.42 -0.55 8.40 9.00 1av6A1 ASP 95 HA -0.00 -0.04 0.64 -0.75 4.63 4.47 1av6A1 ASP 95 HB2 0.03 -0.16 -0.18 -0.04 2.71 2.35 1av6A1 ASP 95 HB3 -0.31 0.25 -0.08 -0.04 2.70 2.52 1av6A1 GLY 96 H -0.44 0.10 0.11 -0.55 8.43 7.65 1av6A1 GLY 96 HA2 -0.72 0.05 0.43 -0.51 4.01 3.26 1av6A1 GLY 96 HA3 -2.35 0.01 0.22 -0.51 4.01 1.38 1av6A1 ARG 97 H -0.20 -0.07 -0.19 -0.55 8.46 7.46 1av6A1 ARG 97 HA -0.05 0.16 0.68 -0.75 4.34 4.36 1av6A1 HIS 98 H 0.06 0.10 0.08 -0.55 8.41 8.10 1av6A1 HIS 98 HA -0.14 0.06 0.37 -0.75 4.63 4.17 1av6A1 HIS 98 HB2 -0.04 0.03 0.06 -0.04 3.26 3.27 1av6A1 HIS 98 HB3 -0.05 -0.05 0.13 -0.04 3.20 3.19 1av6A1 HIS 98 HD2 -0.02 -0.07 -0.04 -0.04 6.97 6.79 1av6A1 HIS 98 HE1 0.01 -0.05 0.01 -0.04 7.75 7.66 1av6A1 HIS 99 H -0.12 0.11 0.10 -0.55 8.41 7.95 1av6A1 HIS 99 HA -0.24 0.01 0.58 -0.75 4.63 4.22 1av6A1 HIS 99 HB2 -0.11 -0.03 -0.02 -0.04 3.26 3.06 1av6A1 HIS 99 HB3 -0.14 0.09 -0.03 -0.04 3.20 3.08 1av6A1 HIS 99 HD2 -0.14 0.15 -0.44 -0.04 6.97 6.49 1av6A1 HIS 99 HE1 -0.04 0.16 -0.17 -0.04 7.75 7.66 1av6A1 ASP 100 H -0.08 0.65 0.27 -0.55 8.40 8.70 1av6A1 ASP 100 HA -0.13 0.10 0.44 -0.75 4.63 4.29 1av6A1 ASP 100 HB2 -0.03 -0.02 0.09 -0.04 2.71 2.71 1av6A1 ASP 100 HB3 -0.04 -0.00 0.05 -0.04 2.70 2.66 1av6A1 PRO 101 HA 0.04 0.07 0.38 -0.51 4.44 4.42 1av6A1 PRO 101 HB2 0.03 0.03 0.07 -0.04 2.28 2.36 1av6A1 PRO 101 HB3 0.04 0.05 0.11 -0.04 2.02 2.18 1av6A1 PRO 101 HG2 0.11 0.04 0.09 -0.04 2.03 2.22 1av6A1 PRO 101 HG3 0.20 0.07 0.11 -0.04 2.03 2.36 1av6A1 PRO 101 HD2 0.06 0.07 0.21 -0.04 3.68 3.98 1av6A1 PRO 101 HD3 0.12 0.20 0.23 -0.04 3.65 4.17 1av6A1 ILE 102 H -0.01 0.05 -0.48 -0.55 8.25 7.26 1av6A1 ILE 102 HA -0.01 0.13 0.42 -0.75 4.18 3.96 1av6A1 ILE 102 HB 0.02 0.04 0.13 -0.04 1.89 2.04 1av6A1 ILE 102 HG12 -0.01 -0.12 -0.05 -0.04 1.49 1.27 1av6A1 ILE 102 HG13 -0.00 0.04 -0.19 -0.04 1.21 1.02 1av6A1 ILE 102 HG23 -0.01 0.00 0.01 -0.04 0.93 0.90 1av6A1 ILE 102 HD13 0.08 0.01 0.03 -0.04 0.88 0.95 1av6A1 LEU 103 H -0.04 0.40 -0.52 -0.55 8.37 7.66 1av6A1 LEU 103 HA -0.10 0.16 0.75 -0.75 4.35 4.40 1av6A1 LEU 103 HB2 -0.09 0.10 -0.05 -0.04 1.64 1.55 1av6A1 LEU 103 HB3 -0.15 -0.05 0.01 -0.04 1.64 1.41 1av6A1 LEU 103 HG -0.09 -0.07 -0.21 -0.04 1.64 1.23 1av6A1 LEU 103 HD13 -0.17 -0.01 -0.05 -0.04 0.93 0.67 1av6A1 LEU 103 HD23 -0.22 -0.01 -0.11 -0.04 0.89 0.52 1av6A1 ASN 104 H -0.03 0.40 -0.10 -0.55 8.53 8.25 1av6A1 ASN 104 HD21 0.05 -0.03 0.01 -0.04 7.03 7.01 1av6A1 ASN 104 HD22 0.02 0.00 0.03 -0.04 7.74 7.75 1av6A1 ASN 104 HA -0.02 0.02 0.48 -0.75 4.76 4.49 1av6A1 ASN 104 HB2 -0.00 0.12 0.14 -0.04 2.88 3.09 1av6A1 ASN 104 HB3 -0.00 -0.02 0.02 -0.04 2.79 2.75 1av6A1 GLY 105 H -0.02 0.15 0.18 -0.55 8.43 8.20 1av6A1 GLY 105 HA2 -0.01 0.02 0.30 -0.51 4.01 3.81 1av6A1 GLY 105 HA3 -0.02 0.06 0.34 -0.51 4.01 3.89 1av6A1 LEU 106 H -0.05 0.22 -0.53 -0.55 8.37 7.46 1av6A1 LEU 106 HA -0.07 0.05 0.53 -0.75 4.35 4.10 1av6A1 LEU 106 HB2 -0.08 0.09 0.12 -0.04 1.64 1.73 1av6A1 LEU 106 HB3 -0.11 -0.09 0.02 -0.04 1.64 1.42 1av6A1 LEU 106 HG -0.08 0.09 -0.32 -0.04 1.64 1.28 1av6A1 LEU 106 HD13 -0.16 0.01 0.03 -0.04 0.93 0.77 1av6A1 LEU 106 HD23 -0.11 0.00 -0.06 -0.04 0.89 0.68 1av6A1 ARG 107 H -0.04 0.23 0.24 -0.55 8.46 8.34 1av6A1 ARG 107 HA 0.00 0.07 0.36 -0.75 4.34 4.02 1av6A1 ARG 107 HB2 -0.01 0.03 0.19 -0.04 1.90 2.06 1av6A1 ARG 107 HB3 -0.00 -0.01 0.09 -0.04 1.80 1.83 1av6A1 ARG 107 HG2 0.03 0.03 -0.04 -0.04 1.67 1.65 1av6A1 ARG 107 HG3 0.01 -0.01 0.08 -0.04 1.67 1.71 1av6A1 ARG 107 HD2 0.02 -0.01 0.04 -0.04 3.22 3.22 1av6A1 ARG 107 HD3 0.04 0.01 0.00 -0.04 3.22 3.23 1av6A1 ASP 108 H -0.02 -0.02 -0.42 -0.55 8.40 7.40 1av6A1 ASP 108 HA 0.08 0.27 0.93 -0.75 4.63 5.15 1av6A1 ASP 108 HB2 0.19 0.12 0.27 -0.04 2.71 3.25 1av6A1 ASP 108 HB3 0.10 -0.00 0.03 -0.04 2.70 2.79 1av6A1 VAL 109 H 0.02 0.52 -0.15 -0.55 8.24 8.08 1av6A1 VAL 109 HA 0.18 0.30 1.03 -0.75 4.13 4.88 1av6A1 VAL 109 HB -0.01 -0.05 0.01 -0.04 2.12 2.03 1av6A1 VAL 109 HG13 -0.15 -0.01 -0.15 -0.04 0.97 0.61 1av6A1 VAL 109 HG23 -0.09 -0.02 -0.12 -0.04 0.95 0.67 1av6A1 THR 110 H 0.09 0.63 0.26 -0.55 8.28 8.71 1av6A1 THR 110 HA 0.02 0.16 0.92 -0.75 4.39 4.74 1av6A1 THR 110 HB 0.07 -0.11 0.22 -0.04 4.32 4.45 1av6A1 THR 110 HG23 0.05 -0.00 -0.14 -0.04 1.22 1.09 1av6A1 LEU 111 H -0.01 0.20 0.08 -0.55 8.37 8.09 1av6A1 LEU 111 HA -0.12 0.17 0.82 -0.75 4.35 4.48 1av6A1 LEU 111 HB2 0.01 -0.02 0.11 -0.04 1.64 1.69 1av6A1 LEU 111 HB3 0.06 -0.03 -0.03 -0.04 1.64 1.60 1av6A1 LEU 111 HG -0.08 0.08 -0.11 -0.04 1.64 1.49 1av6A1 LEU 111 HD13 -0.03 -0.03 -0.23 -0.04 0.93 0.59 1av6A1 LEU 111 HD23 -0.43 0.00 -0.17 -0.04 0.89 0.26 1av6A1 VAL 112 H 0.12 0.77 0.31 -0.55 8.24 8.89 1av6A1 VAL 112 HA 0.05 0.15 0.92 -0.75 4.13 4.49 1av6A1 VAL 112 HB 0.12 -0.10 0.07 -0.04 2.12 2.17 1av6A1 VAL 112 HG13 0.09 -0.00 -0.16 -0.04 0.97 0.87 1av6A1 VAL 112 HG23 0.11 0.06 -0.34 -0.04 0.95 0.75 1av6A1 THR 113 H -0.01 0.19 0.05 -0.55 8.28 7.96 1av6A1 THR 113 HA -0.12 0.41 0.86 -0.75 4.39 4.79 1av6A1 THR 113 HB -0.07 -0.03 0.17 -0.04 4.32 4.36 1av6A1 THR 113 HG23 -0.15 -0.01 -0.10 -0.04 1.22 0.91 1av6A1 ARG 114 H -0.25 0.44 -0.21 -0.55 8.46 7.88 1av6A1 ARG 114 HA -0.28 0.02 0.31 -0.75 4.34 3.63 1av6A1 ARG 114 HB2 -0.26 0.32 -0.12 -0.04 1.90 1.80 1av6A1 ARG 114 HB3 -0.39 -0.05 -0.34 -0.04 1.80 0.99 1av6A1 ARG 114 HG2 -0.28 0.08 -0.28 -0.04 1.67 1.16 1av6A1 ARG 114 HG3 -0.21 -0.01 0.04 -0.04 1.67 1.45 1av6A1 ARG 114 HD2 -1.55 -0.05 -0.18 -0.04 3.22 1.40 1av6A1 ARG 114 HD3 -0.42 -0.04 -0.08 -0.04 3.22 2.64 1av6A1 PHE 115 H -0.11 0.21 0.07 -0.55 8.34 7.96 1av6A1 PHE 115 HA -0.02 -0.02 0.75 -0.75 4.62 4.57 1av6A1 PHE 115 HB2 -0.03 0.03 0.15 -0.04 3.15 3.25 1av6A1 PHE 115 HB3 -0.01 0.09 0.02 -0.04 3.06 3.11 1av6A1 PHE 115 HD2 -0.02 0.03 0.08 -0.04 7.28 7.32 1av6A1 PHE 115 HE2 -0.02 0.04 0.02 -0.04 7.38 7.38 1av6A1 PHE 115 HZ -0.02 0.07 -0.08 -0.04 7.32 7.24 1av6A1 VAL 116 H 0.18 0.07 0.11 -0.55 8.24 8.05 1av6A1 VAL 116 HA 0.15 0.06 0.35 -0.75 4.13 3.94 1av6A1 VAL 116 HB 0.15 -0.05 0.08 -0.04 2.12 2.26 1av6A1 VAL 116 HG13 0.17 0.01 -0.14 -0.04 0.97 0.96 1av6A1 VAL 116 HG23 0.26 0.03 -0.06 -0.04 0.95 1.14 1av6A1 ASP 117 H 0.19 0.21 0.18 -0.55 8.40 8.43 1av6A1 ASP 117 HA 0.07 0.17 0.44 -0.75 4.63 4.56 1av6A1 ASP 117 HB2 0.05 -0.05 0.17 -0.04 2.71 2.84 1av6A1 ASP 117 HB3 0.06 0.20 -0.06 -0.04 2.70 2.86 1av6A1 GLU 118 H 0.04 0.21 0.12 -0.55 8.60 8.43 1av6A1 GLU 118 HA 0.03 0.14 0.34 -0.75 4.29 4.05 1av6A1 GLU 118 HB2 0.03 -0.02 0.18 -0.04 2.09 2.23 1av6A1 GLU 118 HB3 0.02 0.08 -0.03 -0.04 1.99 2.01 1av6A1 GLU 118 HG2 0.01 0.06 0.04 -0.04 2.34 2.41 1av6A1 GLU 118 HG3 0.02 -0.00 0.05 -0.04 2.34 2.37 1av6A1 GLU 119 H 0.05 0.11 -0.07 -0.55 8.60 8.14 1av6A1 GLU 119 HA 0.03 0.14 0.47 -0.75 4.29 4.17 1av6A1 GLU 119 HB2 0.04 0.05 0.09 -0.04 2.09 2.23 1av6A1 GLU 119 HB3 0.07 -0.04 0.09 -0.04 1.99 2.06 1av6A1 GLU 119 HG2 0.04 0.01 -0.02 -0.04 2.34 2.33 1av6A1 GLU 119 HG3 0.04 0.05 -0.01 -0.04 2.34 2.37 1av6A1 TYR 120 H 0.17 0.08 -0.28 -0.55 8.29 7.72 1av6A1 TYR 120 HA 0.02 0.10 0.30 -0.75 4.56 4.22 1av6A1 TYR 120 HB2 0.03 0.01 0.04 -0.04 3.06 3.10 1av6A1 TYR 120 HB3 0.04 -0.10 0.06 -0.04 2.98 2.94 1av6A1 TYR 120 HD2 0.03 -0.04 -0.09 -0.04 7.15 7.02 1av6A1 TYR 120 HE2 0.03 0.04 -0.10 -0.04 6.85 6.77 1av6A1 LEU 121 H 0.05 0.30 -0.53 -0.55 8.37 7.64 1av6A1 LEU 121 HA -0.07 0.06 0.42 -0.75 4.35 4.00 1av6A1 LEU 121 HB2 0.01 0.25 0.15 -0.04 1.64 2.01 1av6A1 LEU 121 HB3 -0.01 0.02 -0.03 -0.04 1.64 1.58 1av6A1 LEU 121 HG 0.07 0.14 -0.12 -0.04 1.64 1.68 1av6A1 LEU 121 HD13 0.03 -0.01 -0.19 -0.04 0.93 0.72 1av6A1 LEU 121 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.83 1av6A1 ARG 122 H -0.02 0.33 -0.05 -0.55 8.46 8.16 1av6A1 ARG 122 HA -0.04 0.13 0.42 -0.75 4.34 4.08 1av6A1 ARG 122 HB2 -0.02 0.09 0.18 -0.04 1.90 2.10 1av6A1 ARG 122 HB3 -0.03 0.01 0.07 -0.04 1.80 1.81 1av6A1 ARG 122 HG2 -0.02 0.03 0.04 -0.04 1.67 1.68 1av6A1 ARG 122 HG3 -0.01 0.16 0.12 -0.04 1.67 1.90 1av6A1 ARG 122 HD2 -0.00 -0.08 0.00 -0.04 3.22 3.10 1av6A1 ARG 122 HD3 -0.01 0.03 0.01 -0.04 3.22 3.20 1av6A1 SER 123 H -0.09 0.40 -0.21 -0.55 8.46 8.02 1av6A1 SER 123 HA -0.06 0.07 0.39 -0.75 4.49 4.13 1av6A1 SER 123 HB2 -0.28 0.06 0.08 -0.04 3.95 3.77 1av6A1 SER 123 HB3 -0.06 0.00 0.00 -0.04 3.93 3.83 1av6A1 ILE 124 H -0.34 0.45 -0.17 -0.55 8.25 7.65 1av6A1 ILE 124 HA -0.16 0.07 0.42 -0.75 4.18 3.75 1av6A1 ILE 124 HB -0.10 0.03 -0.04 -0.04 1.89 1.73 1av6A1 ILE 124 HG12 -0.26 0.13 0.29 -0.04 1.49 1.60 1av6A1 ILE 124 HG13 -0.10 0.10 -0.02 -0.04 1.21 1.15 1av6A1 ILE 124 HG23 -0.48 -0.01 -0.04 -0.04 0.93 0.37 1av6A1 ILE 124 HD13 -0.06 -0.05 -0.06 -0.04 0.88 0.67 1av6A1 LYS 125 H -0.10 0.49 -0.24 -0.55 8.42 8.02 1av6A1 LYS 125 HA -0.02 0.06 0.35 -0.75 4.32 3.95 1av6A1 LYS 125 HB2 -0.04 0.01 0.01 -0.04 1.87 1.81 1av6A1 LYS 125 HB3 -0.05 -0.00 0.14 -0.04 1.79 1.83 1av6A1 LYS 125 HG2 -0.05 0.10 0.01 -0.04 1.46 1.48 1av6A1 LYS 125 HG3 -0.05 -0.07 -0.20 -0.04 1.46 1.10 1av6A1 LYS 125 HD2 0.01 -0.12 0.14 -0.04 1.69 1.67 1av6A1 LYS 125 HD3 -0.02 0.03 0.14 -0.04 1.68 1.79 1av6A1 LYS 125 HE2 -0.04 0.05 -0.06 -0.04 2.99 2.91 1av6A1 LYS 125 HE3 -0.03 -0.14 0.01 -0.04 2.99 2.79 1av6A1 LYS 126 H -0.05 0.42 -0.29 -0.55 8.42 7.95 1av6A1 LYS 126 HA -0.01 0.03 0.45 -0.75 4.32 4.04 1av6A1 LYS 126 HB2 -0.03 0.13 0.18 -0.04 1.87 2.10 1av6A1 LYS 126 HB3 -0.03 0.08 0.21 -0.04 1.79 2.02 1av6A1 LYS 126 HG2 -0.01 -0.09 -0.01 -0.04 1.46 1.31 1av6A1 LYS 126 HG3 0.00 0.03 -0.12 -0.04 1.46 1.32 1av6A1 LYS 126 HD2 -0.02 0.05 0.06 -0.04 1.69 1.73 1av6A1 LYS 126 HD3 -0.03 -0.03 0.02 -0.04 1.68 1.60 1av6A1 LYS 126 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1av6A1 LYS 126 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.90 1av6A1 GLN 127 H -0.03 0.55 -0.05 -0.55 8.47 8.39 1av6A1 GLN 127 HE21 0.04 -0.08 -0.07 -0.04 6.97 6.82 1av6A1 GLN 127 HE22 0.01 0.04 -0.05 -0.04 7.69 7.66 1av6A1 GLN 127 HA 0.01 0.03 0.29 -0.75 4.36 3.93 1av6A1 GLN 127 HB2 0.00 -0.06 0.13 -0.04 2.15 2.18 1av6A1 GLN 127 HB3 -0.01 -0.06 0.11 -0.04 2.02 2.01 1av6A1 GLN 127 HG2 -0.06 0.07 0.15 -0.04 2.40 2.52 1av6A1 GLN 127 HG3 -0.02 0.05 -0.24 -0.04 2.39 2.13 1av6A1 LEU 128 H 0.01 0.14 -1.00 -0.55 8.37 6.97 1av6A1 LEU 128 HA -0.00 0.11 0.94 -0.75 4.35 4.64 1av6A1 LEU 128 HB2 -0.00 0.26 0.13 -0.04 1.64 1.98 1av6A1 LEU 128 HB3 0.00 -0.03 -0.13 -0.04 1.64 1.44 1av6A1 LEU 128 HG -0.01 -0.05 -0.07 -0.04 1.64 1.46 1av6A1 LEU 128 HD13 -0.01 0.03 -0.18 -0.04 0.93 0.73 1av6A1 LEU 128 HD23 -0.01 -0.03 -0.16 -0.04 0.89 0.65 1av6A1 HIS 129 H 0.09 0.54 0.19 -0.55 8.41 8.69 1av6A1 HIS 129 HA -0.02 -0.01 0.55 -0.75 4.63 4.39 1av6A1 HIS 129 HB2 -0.03 0.05 0.18 -0.04 3.26 3.43 1av6A1 HIS 129 HB3 -0.02 0.08 0.20 -0.04 3.20 3.42 1av6A1 HIS 129 HD2 -0.02 -0.00 -0.19 -0.04 6.97 6.72 1av6A1 HIS 129 HE1 -0.01 -0.05 0.01 -0.04 7.75 7.65 1av6A1 PRO 130 HA -0.58 0.06 0.33 -0.51 4.44 3.74 1av6A1 PRO 130 HB2 -0.25 0.00 0.17 -0.04 2.28 2.17 1av6A1 PRO 130 HB3 -0.73 -0.02 0.11 -0.04 2.02 1.34 1av6A1 PRO 130 HG2 -0.17 0.03 -0.02 -0.04 2.03 1.83 1av6A1 PRO 130 HG3 -0.20 -0.04 0.08 -0.04 2.03 1.82 1av6A1 PRO 130 HD2 -0.16 0.12 0.20 -0.04 3.68 3.80 1av6A1 PRO 130 HD3 -0.30 0.04 0.25 -0.04 3.65 3.60 1av6A1 SER 131 H -0.09 0.46 0.21 -0.55 8.46 8.50 1av6A1 SER 131 HA -0.06 0.04 0.49 -0.75 4.49 4.20 1av6A1 SER 131 HB2 -0.04 0.12 0.10 -0.04 3.95 4.08 1av6A1 SER 131 HB3 -0.03 -0.07 -0.09 -0.04 3.93 3.70 1av6A1 LYS 132 H -0.05 0.20 0.18 -0.55 8.42 8.20 1av6A1 LYS 132 HA -0.02 0.09 0.64 -0.75 4.32 4.29 1av6A1 LYS 132 HB2 -0.05 0.01 0.13 -0.04 1.87 1.92 1av6A1 LYS 132 HB3 -0.03 0.02 0.04 -0.04 1.79 1.78 1av6A1 LYS 132 HG2 -0.03 0.03 0.07 -0.04 1.46 1.49 1av6A1 LYS 132 HG3 -0.03 0.02 0.04 -0.04 1.46 1.45 1av6A1 LYS 132 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 1av6A1 LYS 132 HD3 -0.00 0.03 0.07 -0.04 1.68 1.73 1av6A1 LYS 132 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 1av6A1 LYS 132 HE3 0.00 -0.05 0.01 -0.04 2.99 2.91 1av6A1 ILE 133 H -0.01 0.25 0.23 -0.55 8.25 8.17 1av6A1 ILE 133 HA -0.04 0.26 0.85 -0.75 4.18 4.49 1av6A1 ILE 133 HB -0.01 0.06 0.05 -0.04 1.89 1.96 1av6A1 ILE 133 HG12 -0.02 -0.04 -0.10 -0.04 1.49 1.30 1av6A1 ILE 133 HG13 -0.01 0.18 -0.08 -0.04 1.21 1.25 1av6A1 ILE 133 HG23 -0.00 -0.03 -0.15 -0.04 0.93 0.70 1av6A1 ILE 133 HD13 -0.00 0.05 0.01 -0.04 0.88 0.89 1av6A1 ILE 134 H -0.05 0.64 0.37 -0.55 8.25 8.65 1av6A1 ILE 134 HA 0.04 0.17 0.95 -0.75 4.18 4.58 1av6A1 ILE 134 HB -0.12 -0.06 0.06 -0.04 1.89 1.73 1av6A1 ILE 134 HG12 -0.05 -0.00 -0.08 -0.04 1.49 1.31 1av6A1 ILE 134 HG13 -0.09 0.03 -0.37 -0.04 1.21 0.74 1av6A1 ILE 134 HG23 0.06 -0.02 -0.22 -0.04 0.93 0.71 1av6A1 ILE 134 HD13 -0.20 0.04 -0.17 -0.04 0.88 0.51 1av6A1 LEU 135 H 0.09 0.64 0.35 -0.55 8.37 8.90 1av6A1 LEU 135 HA 0.03 0.27 1.09 -0.75 4.35 4.99 1av6A1 LEU 135 HB2 0.04 0.05 0.02 -0.04 1.64 1.71 1av6A1 LEU 135 HB3 0.07 -0.02 0.19 -0.04 1.64 1.84 1av6A1 LEU 135 HG 0.03 -0.07 -0.26 -0.04 1.64 1.29 1av6A1 LEU 135 HD13 0.05 0.01 0.02 -0.04 0.93 0.96 1av6A1 LEU 135 HD23 0.03 0.01 -0.16 -0.04 0.89 0.73 1av6A1 ILE 136 H 0.01 0.69 0.40 -0.55 8.25 8.81 1av6A1 ILE 136 HA -0.13 0.22 0.97 -0.75 4.18 4.48 1av6A1 ILE 136 HB -0.34 -0.06 0.14 -0.04 1.89 1.59 1av6A1 ILE 136 HG12 -0.05 0.03 -0.01 -0.04 1.49 1.42 1av6A1 ILE 136 HG13 0.01 -0.00 -0.41 -0.04 1.21 0.77 1av6A1 ILE 136 HG23 -0.67 0.00 -0.10 -0.04 0.93 0.12 1av6A1 ILE 136 HD13 0.08 -0.01 -0.11 -0.04 0.88 0.80 1av6A1 SER 137 H -0.07 0.66 0.38 -0.55 8.46 8.88 1av6A1 SER 137 HA 0.09 0.24 1.05 -0.75 4.49 5.11 1av6A1 SER 137 HB2 0.05 0.04 0.08 -0.04 3.95 4.08 1av6A1 SER 137 HB3 0.05 -0.06 0.21 -0.04 3.93 4.09 1av6A1 ASP 138 H 0.14 0.04 0.31 -0.55 8.40 8.34 1av6A1 ASP 138 HA 0.11 0.03 0.43 -0.75 4.63 4.45 1av6A1 ASP 138 HB2 0.28 0.06 -0.36 -0.04 2.71 2.65 1av6A1 ASP 138 HB3 0.30 0.31 0.14 -0.04 2.70 3.41 1av6A1 VAL 139 H 0.11 -0.02 0.23 -0.55 8.24 8.01 1av6A1 VAL 139 HA 0.09 0.07 0.49 -0.75 4.13 4.03 1av6A1 VAL 139 HB 0.06 -0.02 0.09 -0.04 2.12 2.21 1av6A1 VAL 139 HG13 0.11 -0.02 0.03 -0.04 0.97 1.06 1av6A1 VAL 139 HG23 0.03 -0.00 -0.00 -0.04 0.95 0.94 1av6A1 ARG 140 H 0.03 0.22 0.15 -0.55 8.46 8.30 1av6A1 ARG 140 HA -0.06 0.06 0.50 -0.75 4.34 4.09 1av6A1 ARG 140 HB2 0.01 0.14 -0.11 -0.04 1.90 1.89 1av6A1 ARG 140 HB3 0.01 0.01 0.10 -0.04 1.80 1.87 1av6A1 ARG 140 HG2 -0.02 0.01 -0.07 -0.04 1.67 1.55 1av6A1 ARG 140 HG3 -0.04 -0.03 -0.24 -0.04 1.67 1.33 1av6A1 ARG 140 HD2 -0.08 -0.02 -0.15 -0.04 3.22 2.93 1av6A1 ARG 140 HD3 -0.10 -0.08 0.04 -0.04 3.22 3.04 1av6A1 SER 141 H -0.10 0.18 -0.00 -0.55 8.46 7.99 1av6A1 SER 141 HA -0.10 0.17 0.49 -0.75 4.49 4.29 1av6A1 SER 141 HB2 -0.11 -0.06 0.15 -0.04 3.95 3.89 1av6A1 SER 141 HB3 -0.12 0.05 0.10 -0.04 3.93 3.93 1av6A1 PRO 148 HA -0.05 -0.09 2.83 -0.51 4.44 6.63 1av6A1 PRO 148 HB2 -0.06 -0.04 -0.32 -0.04 2.28 1.83 1av6A1 PRO 148 HB3 -0.04 0.04 -1.44 -0.04 2.02 0.54 1av6A1 PRO 148 HG2 0.01 -0.02 0.03 -0.04 2.03 2.01 1av6A1 PRO 148 HG3 -0.00 0.01 -0.11 -0.04 2.03 1.89 1av6A1 PRO 148 HD2 0.02 0.01 0.08 -0.04 3.68 3.74 1av6A1 PRO 148 HD3 -0.00 0.01 0.14 -0.04 3.65 3.75 1av6A1 SER 149 H -0.06 0.10 0.24 -0.55 8.46 8.19 1av6A1 SER 149 HA -0.02 0.29 0.92 -0.75 4.49 4.91 1av6A1 SER 149 HB2 -0.04 -0.02 0.16 -0.04 3.95 4.01 1av6A1 SER 149 HB3 -0.02 0.14 0.07 -0.04 3.93 4.07 1av6A1 THR 150 H -0.05 0.28 0.20 -0.55 8.28 8.16 1av6A1 THR 150 HA -0.17 0.08 0.39 -0.75 4.39 3.93 1av6A1 THR 150 HB -0.10 0.05 0.18 -0.04 4.32 4.40 1av6A1 THR 150 HG23 -0.29 -0.03 0.01 -0.04 1.22 0.88 1av6A1 ALA 151 H -0.11 0.12 -0.23 -0.55 8.40 7.63 1av6A1 ALA 151 HA -0.15 0.08 0.36 -0.75 4.34 3.88 1av6A1 ALA 151 HB3 -0.09 0.02 0.07 -0.04 1.41 1.37 1av6A1 ASP 152 H -0.13 0.13 -0.15 -0.55 8.40 7.70 1av6A1 ASP 152 HA -0.14 0.02 0.38 -0.75 4.63 4.13 1av6A1 ASP 152 HB2 -0.13 0.18 0.22 -0.04 2.71 2.94 1av6A1 ASP 152 HB3 -0.14 -0.00 0.07 -0.04 2.70 2.59 1av6A1 LEU 153 H -0.24 0.43 -0.22 -0.55 8.37 7.80 1av6A1 LEU 153 HA -0.58 0.03 0.43 -0.75 4.35 3.48 1av6A1 LEU 153 HB2 -0.31 0.06 0.17 -0.04 1.64 1.51 1av6A1 LEU 153 HB3 -0.43 0.05 0.01 -0.04 1.64 1.23 1av6A1 LEU 153 HG -0.20 0.04 -0.28 -0.04 1.64 1.15 1av6A1 LEU 153 HD13 -0.18 0.04 -0.10 -0.04 0.93 0.64 1av6A1 LEU 153 HD23 -0.19 -0.03 -0.15 -0.04 0.89 0.48 1av6A1 LEU 154 H -0.35 0.80 0.06 -0.55 8.37 8.34 1av6A1 LEU 154 HA -0.33 0.02 0.33 -0.75 4.35 3.62 1av6A1 LEU 154 HB2 -0.23 0.09 0.12 -0.04 1.64 1.58 1av6A1 LEU 154 HB3 -0.23 -0.02 0.03 -0.04 1.64 1.37 1av6A1 LEU 154 HG -0.37 0.22 0.06 -0.04 1.64 1.51 1av6A1 LEU 154 HD13 -0.28 -0.03 -0.04 -0.04 0.93 0.54 1av6A1 LEU 154 HD23 -0.84 -0.01 -0.01 -0.04 0.89 -0.01 1av6A1 SER 155 H -0.23 0.50 -0.36 -0.55 8.46 7.82 1av6A1 SER 155 HA -0.09 0.03 0.49 -0.75 4.49 4.16 1av6A1 SER 155 HB2 -0.11 0.02 0.10 -0.04 3.95 3.92 1av6A1 SER 155 HB3 -0.15 0.14 0.23 -0.04 3.93 4.10 1av6A1 ASN 156 H -0.26 0.68 0.05 -0.55 8.53 8.45 1av6A1 ASN 156 HD21 -0.09 -0.19 -0.06 -0.04 7.03 6.64 1av6A1 ASN 156 HD22 -0.07 -0.01 -0.04 -0.04 7.74 7.59 1av6A1 ASN 156 HA -0.08 -0.06 0.36 -0.75 4.76 4.24 1av6A1 ASN 156 HB2 -0.48 0.18 0.21 -0.04 2.88 2.75 1av6A1 ASN 156 HB3 -0.11 0.01 0.03 -0.04 2.79 2.68 1av6A1 TYR 157 H -0.33 0.58 -0.29 -0.55 8.29 7.70 1av6A1 TYR 157 HA 0.01 0.02 0.53 -0.75 4.56 4.37 1av6A1 TYR 157 HB2 -0.14 0.09 0.08 -0.04 3.06 3.05 1av6A1 TYR 157 HB3 0.02 0.02 0.05 -0.04 2.98 3.03 1av6A1 TYR 157 HD2 -0.26 -0.05 -0.15 -0.04 7.15 6.65 1av6A1 TYR 157 HE2 0.07 0.02 -0.11 -0.04 6.85 6.79 1av6A1 ALA 158 H 0.01 0.46 -0.17 -0.55 8.40 8.16 1av6A1 ALA 158 HA 0.06 0.04 0.53 -0.75 4.34 4.21 1av6A1 ALA 158 HB3 0.00 0.03 0.18 -0.04 1.41 1.58 1av6A1 LEU 159 H 0.02 0.51 -0.15 -0.55 8.37 8.20 1av6A1 LEU 159 HA 0.03 0.01 0.45 -0.75 4.35 4.08 1av6A1 LEU 159 HB2 0.01 0.02 0.07 -0.04 1.64 1.70 1av6A1 LEU 159 HB3 0.03 0.13 0.16 -0.04 1.64 1.92 1av6A1 LEU 159 HG 0.05 0.00 -0.20 -0.04 1.64 1.46 1av6A1 LEU 159 HD13 0.04 -0.03 -0.12 -0.04 0.93 0.78 1av6A1 LEU 159 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 1av6A1 GLN 160 H 0.08 0.71 0.06 -0.55 8.47 8.78 1av6A1 GLN 160 HE21 0.24 0.38 0.09 -0.04 6.97 7.64 1av6A1 GLN 160 HE22 0.20 0.01 0.04 -0.04 7.69 7.90 1av6A1 GLN 160 HA 0.06 -0.02 0.32 -0.75 4.36 3.97 1av6A1 GLN 160 HB2 0.14 0.08 0.20 -0.04 2.15 2.54 1av6A1 GLN 160 HB3 0.07 -0.01 0.08 -0.04 2.02 2.13 1av6A1 GLN 160 HG2 0.09 -0.11 0.11 -0.04 2.40 2.45 1av6A1 GLN 160 HG3 0.12 0.28 0.15 -0.04 2.39 2.90 1av6A1 ASN 161 H 0.06 0.42 -0.51 -0.55 8.53 7.96 1av6A1 ASN 161 HD21 0.10 0.24 0.07 -0.04 7.03 7.39 1av6A1 ASN 161 HD22 0.10 -0.05 0.05 -0.04 7.74 7.79 1av6A1 ASN 161 HA 0.02 0.06 0.39 -0.75 4.76 4.48 1av6A1 ASN 161 HB2 0.05 0.14 0.15 -0.04 2.88 3.18 1av6A1 ASN 161 HB3 0.03 -0.06 -0.03 -0.04 2.79 2.68 1av6A1 VAL 162 H 0.03 0.43 -0.08 -0.55 8.24 8.07 1av6A1 VAL 162 HA -0.00 0.05 0.52 -0.75 4.13 3.93 1av6A1 VAL 162 HB 0.01 0.10 0.15 -0.04 2.12 2.35 1av6A1 VAL 162 HG13 0.02 0.02 -0.05 -0.04 0.97 0.92 1av6A1 VAL 162 HG23 -0.00 -0.02 0.05 -0.04 0.95 0.94 1av6A1 MET 163 H 0.02 0.47 -0.39 -0.55 8.47 8.03 1av6A1 MET 163 HA 0.02 -0.03 0.39 -0.75 4.52 4.14 1av6A1 MET 163 HB2 0.03 0.31 0.10 -0.04 2.15 2.55 1av6A1 MET 163 HB3 0.03 -0.02 -0.04 -0.04 2.03 1.97 1av6A1 MET 163 HG2 0.05 -0.10 -0.09 -0.04 2.63 2.46 1av6A1 MET 163 HG3 0.05 0.34 -0.31 -0.04 2.56 2.59 1av6A1 MET 163 HE3 0.08 -0.04 -0.09 -0.04 2.10 2.02 1av6A1 ILE 164 H -0.01 0.31 -0.29 -0.55 8.25 7.72 1av6A1 ILE 164 HA -0.08 0.08 0.45 -0.75 4.18 3.87 1av6A1 ILE 164 HB -0.05 0.17 0.16 -0.04 1.89 2.13 1av6A1 ILE 164 HG12 0.01 0.30 0.18 -0.04 1.49 1.94 1av6A1 ILE 164 HG13 0.04 -0.08 0.03 -0.04 1.21 1.15 1av6A1 ILE 164 HG23 -0.30 -0.00 -0.08 -0.04 0.93 0.50 1av6A1 ILE 164 HD13 0.06 -0.02 -0.07 -0.04 0.88 0.81 1av6A1 SER 165 H -0.04 0.37 -0.05 -0.55 8.46 8.19 1av6A1 SER 165 HA -0.07 0.09 0.39 -0.75 4.49 4.14 1av6A1 SER 165 HB2 -0.03 -0.02 0.08 -0.04 3.95 3.94 1av6A1 SER 165 HB3 -0.03 -0.02 -0.02 -0.04 3.93 3.82 1av6A1 ILE 166 H -0.03 0.57 -0.15 -0.55 8.25 8.09 1av6A1 ILE 166 HA -0.04 0.10 0.65 -0.75 4.18 4.14 1av6A1 ILE 166 HB -0.02 0.00 0.10 -0.04 1.89 1.94 1av6A1 ILE 166 HG12 -0.02 -0.00 -0.04 -0.04 1.49 1.39 1av6A1 ILE 166 HG13 -0.01 0.12 0.08 -0.04 1.21 1.35 1av6A1 ILE 166 HG23 -0.03 -0.02 -0.34 -0.04 0.93 0.50 1av6A1 ILE 166 HD13 -0.00 -0.05 0.01 -0.04 0.88 0.79 1av6A1 LEU 167 H -0.03 0.35 0.00 -0.55 8.37 8.15 1av6A1 LEU 167 HA -0.03 0.05 0.47 -0.75 4.35 4.09 1av6A1 LEU 167 HB2 -0.02 0.34 0.17 -0.04 1.64 2.09 1av6A1 LEU 167 HB3 -0.01 -0.05 -0.03 -0.04 1.64 1.51 1av6A1 LEU 167 HG -0.01 -0.11 0.07 -0.04 1.64 1.55 1av6A1 LEU 167 HD13 0.02 -0.04 -0.02 -0.04 0.93 0.85 1av6A1 LEU 167 HD23 -0.03 0.00 -0.04 -0.04 0.89 0.79 1av6A1 ASN 168 H -0.07 0.14 -0.45 -0.55 8.53 7.61 1av6A1 ASN 168 HD21 -0.02 -0.12 -0.00 -0.04 7.03 6.85 1av6A1 ASN 168 HD22 -0.03 0.02 0.01 -0.04 7.74 7.69 1av6A1 ASN 168 HA -0.15 0.13 0.36 -0.75 4.76 4.35 1av6A1 ASN 168 HB2 -0.07 0.05 -0.15 -0.04 2.88 2.68 1av6A1 ASN 168 HB3 -0.04 0.09 -0.17 -0.04 2.79 2.63 1av6A1 PRO 169 HA 0.00 0.15 0.60 -0.51 4.44 4.68 1av6A1 PRO 169 HB2 0.10 0.07 0.09 -0.04 2.28 2.50 1av6A1 PRO 169 HB3 0.02 -0.05 -0.12 -0.04 2.02 1.83 1av6A1 PRO 169 HG2 -0.04 -0.00 -0.08 -0.04 2.03 1.87 1av6A1 PRO 169 HG3 0.03 -0.08 -0.04 -0.04 2.03 1.90 1av6A1 PRO 169 HD2 -0.18 0.16 0.23 -0.04 3.68 3.86 1av6A1 PRO 169 HD3 -0.05 0.03 -0.10 -0.04 3.65 3.49 1av6A1 VAL 170 H 0.05 0.68 0.39 -0.55 8.24 8.81 1av6A1 VAL 170 HA 0.13 0.14 0.63 -0.75 4.13 4.28 1av6A1 VAL 170 HB 0.04 -0.00 0.16 -0.04 2.12 2.28 1av6A1 VAL 170 HG13 0.02 0.00 0.08 -0.04 0.97 1.03 1av6A1 VAL 170 HG23 -0.00 0.08 -0.06 -0.04 0.95 0.93 1av6A1 ALA 171 H 0.19 0.24 0.02 -0.55 8.40 8.30 1av6A1 ALA 171 HA 0.08 0.12 0.69 -0.75 4.34 4.48 1av6A1 ALA 171 HB3 0.07 0.02 0.01 -0.04 1.41 1.48 1av6A1 SER 172 H 0.12 0.75 0.41 -0.55 8.46 9.19 1av6A1 SER 172 HA 0.11 0.30 0.82 -0.75 4.49 4.97 1av6A1 SER 172 HB2 0.07 -0.04 -0.03 -0.04 3.95 3.90 1av6A1 SER 172 HB3 0.21 0.04 -0.14 -0.04 3.93 4.01 1av6A1 SER 173 H -0.15 0.66 0.28 -0.55 8.46 8.71 1av6A1 SER 173 HA -0.40 0.24 0.95 -0.75 4.49 4.53 1av6A1 SER 173 HB2 -1.44 -0.00 -0.03 -0.04 3.95 2.43 1av6A1 SER 173 HB3 -0.41 0.00 0.23 -0.04 3.93 3.71 1av6A1 LEU 174 H -0.10 0.65 0.23 -0.55 8.37 8.59 1av6A1 LEU 174 HA -0.00 0.10 1.02 -0.75 4.35 4.71 1av6A1 LEU 174 HB2 -0.03 0.00 0.01 -0.04 1.64 1.58 1av6A1 LEU 174 HB3 0.05 0.07 0.01 -0.04 1.64 1.72 1av6A1 LEU 174 HG 0.00 -0.02 -0.05 -0.04 1.64 1.54 1av6A1 LEU 174 HD13 0.02 0.00 -0.14 -0.04 0.93 0.78 1av6A1 LEU 174 HD23 -0.02 0.01 -0.18 -0.04 0.89 0.65 1av6A1 LYS 175 H 0.10 0.07 0.09 -0.55 8.42 8.13 1av6A1 LYS 175 HA 0.10 0.11 0.47 -0.75 4.32 4.25 1av6A1 LYS 175 HB2 0.10 0.03 -0.02 -0.04 1.87 1.94 1av6A1 LYS 175 HB3 0.18 -0.03 0.06 -0.04 1.79 1.96 1av6A1 LYS 175 HG2 0.11 -0.06 -0.12 -0.04 1.46 1.35 1av6A1 LYS 175 HG3 0.08 0.04 -0.03 -0.04 1.46 1.51 1av6A1 LYS 175 HD2 0.09 -0.07 -0.15 -0.04 1.69 1.53 1av6A1 LYS 175 HD3 0.08 0.17 -0.21 -0.04 1.68 1.68 1av6A1 LYS 175 HE2 0.05 0.04 -0.17 -0.04 2.99 2.88 1av6A1 LYS 175 HE3 0.04 -0.07 -0.10 -0.04 2.99 2.82 1av6A1 TRP 176 H 0.17 0.56 0.25 -0.55 7.97 8.40 1av6A1 TRP 176 HE1 -0.19 -0.01 -0.10 -0.04 10.20 9.86 1av6A1 TRP 176 HA -0.09 0.09 0.71 -0.75 4.62 4.58 1av6A1 TRP 176 HB2 -0.10 0.03 -0.27 -0.04 3.23 2.84 1av6A1 TRP 176 HB3 -0.09 0.06 -0.17 -0.04 3.23 2.98 1av6A1 TRP 176 HD1 -0.13 -0.01 -0.21 -0.04 7.22 6.84 1av6A1 TRP 176 HE3 -0.48 0.04 -0.07 -0.04 7.59 7.04 1av6A1 TRP 176 HZ2 -0.10 -0.02 -0.10 -0.04 7.44 7.18 1av6A1 TRP 176 HZ3 -0.42 0.01 -0.18 -0.04 7.13 6.49 1av6A1 TRP 176 HH2 0.13 -0.04 -0.10 -0.04 7.19 7.14 1av6A1 ARG 177 H 0.13 0.23 -0.14 -0.55 8.46 8.13 1av6A1 ARG 177 HA -0.60 0.24 0.70 -0.75 4.34 3.93 1av6A1 ARG 177 HB2 -0.08 -0.03 -0.15 -0.04 1.90 1.60 1av6A1 ARG 177 HB3 -0.13 -0.01 0.05 -0.04 1.80 1.67 1av6A1 ARG 177 HG2 -0.20 0.05 -0.42 -0.04 1.67 1.06 1av6A1 ARG 177 HG3 -0.09 -0.04 -0.08 -0.04 1.67 1.43 1av6A1 ARG 177 HD2 -0.41 0.19 -0.36 -0.04 3.22 2.59 1av6A1 ARG 177 HD3 -0.15 -0.07 -0.10 -0.04 3.22 2.86 1av6A1 CYS 178 H -1.39 0.21 -0.08 -0.55 8.50 6.70 1av6A1 CYS 178 HA -0.39 0.06 0.33 -0.75 4.58 3.83 1av6A1 CYS 178 HB2 -1.24 -0.01 -0.00 -0.04 2.97 1.68 1av6A1 CYS 178 HB3 -0.88 0.00 0.03 -0.04 2.97 2.09 1av6A1 PRO 179 HA -0.25 0.00 0.40 -0.51 4.44 4.09 1av6A1 PRO 179 HB2 0.40 -0.02 -0.04 -0.04 2.28 2.57 1av6A1 PRO 179 HB3 -0.02 -0.01 0.04 -0.04 2.02 1.98 1av6A1 PRO 179 HG2 -0.18 0.02 0.06 -0.04 2.03 1.89 1av6A1 PRO 179 HG3 -0.08 0.04 0.08 -0.04 2.03 2.04 1av6A1 PRO 179 HD2 0.68 0.06 0.12 -0.04 3.68 4.49 1av6A1 PRO 179 HD3 0.36 0.17 0.15 -0.04 3.65 4.28 1av6A1 PHE 180 H -0.40 0.08 0.15 -0.55 8.34 7.62 1av6A1 PHE 180 HA 0.02 0.20 0.43 -0.75 4.62 4.51 1av6A1 PHE 180 HB2 0.01 -0.09 0.13 -0.04 3.15 3.15 1av6A1 PHE 180 HB3 -0.06 0.02 0.09 -0.04 3.06 3.06 1av6A1 PHE 180 HD2 -0.07 -0.01 0.04 -0.04 7.28 7.20 1av6A1 PHE 180 HE2 -0.08 0.03 0.00 -0.04 7.38 7.29 1av6A1 PHE 180 HZ -0.06 -0.01 -0.01 -0.04 7.32 7.21 1av6A1 PRO 181 HA 0.16 0.04 0.36 -0.51 4.44 4.49 1av6A1 PRO 181 HB2 -0.02 0.05 0.01 -0.04 2.28 2.28 1av6A1 PRO 181 HB3 -0.09 0.03 0.01 -0.04 2.02 1.94 1av6A1 PRO 181 HG2 0.05 0.02 0.01 -0.04 2.03 2.06 1av6A1 PRO 181 HG3 0.03 0.06 -0.03 -0.04 2.03 2.05 1av6A1 PRO 181 HD2 0.19 0.07 0.22 -0.04 3.68 4.12 1av6A1 PRO 181 HD3 0.13 0.32 0.05 -0.04 3.65 4.10 1av6A1 ASP 182 H 0.16 0.07 -0.60 -0.55 8.40 7.48 1av6A1 ASP 182 HA 0.09 0.22 0.81 -0.75 4.63 5.00 1av6A1 ASP 182 HB2 0.06 0.04 0.10 -0.04 2.71 2.86 1av6A1 ASP 182 HB3 0.05 0.03 0.03 -0.04 2.70 2.76 1av6A1 GLN 183 H 0.22 0.45 -0.13 -0.55 8.47 8.46 1av6A1 GLN 183 HE21 0.06 0.01 -0.02 -0.04 6.97 6.98 1av6A1 GLN 183 HE22 0.10 0.04 -0.01 -0.04 7.69 7.77 1av6A1 GLN 183 HA 0.11 0.25 0.82 -0.75 4.36 4.78 1av6A1 GLN 183 HB2 0.15 0.01 0.12 -0.04 2.15 2.38 1av6A1 GLN 183 HB3 0.07 -0.11 0.23 -0.04 2.02 2.17 1av6A1 GLN 183 HG2 0.10 -0.02 0.04 -0.04 2.40 2.47 1av6A1 GLN 183 HG3 0.09 0.12 -0.10 -0.04 2.39 2.45 1av6A1 TRP 184 H 0.33 0.15 -0.39 -0.55 7.97 7.52 1av6A1 TRP 184 HE1 0.08 -0.08 -0.34 -0.04 10.20 9.81 1av6A1 TRP 184 HA 0.06 -0.02 0.38 -0.75 4.62 4.29 1av6A1 TRP 184 HB2 0.07 0.03 0.01 -0.04 3.23 3.29 1av6A1 TRP 184 HB3 0.05 0.07 -0.04 -0.04 3.23 3.27 1av6A1 TRP 184 HD1 0.06 0.09 -0.31 -0.04 7.22 7.01 1av6A1 TRP 184 HE3 0.11 0.08 -0.26 -0.04 7.59 7.48 1av6A1 TRP 184 HZ2 0.06 0.10 -0.08 -0.04 7.44 7.48 1av6A1 TRP 184 HZ3 0.24 0.09 -0.08 -0.04 7.13 7.34 1av6A1 TRP 184 HH2 0.15 -0.01 -0.23 -0.04 7.19 7.05 1av6A1 ILE 185 H -0.68 0.06 0.17 -0.55 8.25 7.25 1av6A1 ILE 185 HA -0.04 0.24 0.93 -0.75 4.18 4.56 1av6A1 ILE 185 HB -0.29 -0.04 0.14 -0.04 1.89 1.66 1av6A1 ILE 185 HG12 -0.07 0.07 -0.07 -0.04 1.49 1.38 1av6A1 ILE 185 HG13 -0.14 0.07 -0.11 -0.04 1.21 0.98 1av6A1 ILE 185 HG23 -0.08 0.00 -0.10 -0.04 0.93 0.71 1av6A1 ILE 185 HD13 -0.13 -0.03 -0.07 -0.04 0.88 0.60 1av6A1 LYS 186 H -0.72 0.19 0.24 -0.55 8.42 7.58 1av6A1 LYS 186 HA 0.11 0.10 0.55 -0.75 4.32 4.32 1av6A1 LYS 186 HB2 0.05 0.01 0.15 -0.04 1.87 2.04 1av6A1 LYS 186 HB3 -0.00 0.14 -0.09 -0.04 1.79 1.80 1av6A1 LYS 186 HG2 -0.14 -0.15 -0.18 -0.04 1.46 0.96 1av6A1 LYS 186 HG3 -0.07 0.07 -0.24 -0.04 1.46 1.17 1av6A1 LYS 186 HD2 0.03 0.07 -0.03 -0.04 1.69 1.72 1av6A1 LYS 186 HD3 -0.01 0.00 -0.07 -0.04 1.68 1.57 1av6A1 LYS 186 HE2 -0.07 -0.05 -0.06 -0.04 2.99 2.76 1av6A1 LYS 186 HE3 -0.04 0.00 -0.07 -0.04 2.99 2.84 1av6A1 ASP 187 H 0.19 0.13 0.19 -0.55 8.40 8.36 1av6A1 ASP 187 HA 0.47 0.18 0.79 -0.75 4.63 5.31 1av6A1 ASP 187 HB2 0.12 -0.01 0.07 -0.04 2.71 2.86 1av6A1 ASP 187 HB3 0.04 0.10 0.11 -0.04 2.70 2.90 1av6A1 PHE 188 H -0.24 0.36 0.36 -0.55 8.34 8.27 1av6A1 PHE 188 HA 0.08 0.16 0.78 -0.75 4.62 4.89 1av6A1 PHE 188 HB2 0.06 0.04 0.11 -0.04 3.15 3.32 1av6A1 PHE 188 HB3 -0.01 0.04 -0.18 -0.04 3.06 2.86 1av6A1 PHE 188 HD2 -0.13 0.13 -0.14 -0.04 7.28 7.10 1av6A1 PHE 188 HE2 -0.19 0.00 -0.08 -0.04 7.38 7.07 1av6A1 PHE 188 HZ 0.48 -0.03 -0.05 -0.04 7.32 7.69 1av6A1 TYR 189 H 0.39 0.17 0.16 -0.55 8.29 8.45 1av6A1 TYR 189 HA -0.09 0.40 0.99 -0.75 4.56 5.11 1av6A1 TYR 189 HB2 0.03 -0.01 0.01 -0.04 3.06 3.05 1av6A1 TYR 189 HB3 -0.01 -0.01 -0.10 -0.04 2.98 2.81 1av6A1 TYR 189 HD2 0.02 -0.00 -0.28 -0.04 7.15 6.85 1av6A1 TYR 189 HE2 0.02 0.02 -0.12 -0.04 6.85 6.73 1av6A1 ILE 190 H -0.07 0.57 0.33 -0.55 8.25 8.53 1av6A1 ILE 190 HA -0.07 0.17 0.77 -0.75 4.18 4.29 1av6A1 ILE 190 HB -0.52 0.06 0.07 -0.04 1.89 1.46 1av6A1 ILE 190 HG12 -0.40 -0.02 -0.06 -0.04 1.49 0.97 1av6A1 ILE 190 HG13 -0.32 0.17 -0.18 -0.04 1.21 0.84 1av6A1 ILE 190 HG23 -0.54 -0.03 -0.23 -0.04 0.93 0.09 1av6A1 ILE 190 HD13 -1.17 -0.03 -0.10 -0.04 0.88 -0.46 1av6A1 PRO 191 HA 0.04 0.25 0.56 -0.51 4.44 4.78 1av6A1 PRO 191 HB2 -0.02 0.05 -0.11 -0.04 2.28 2.16 1av6A1 PRO 191 HB3 0.12 0.04 0.09 -0.04 2.02 2.23 1av6A1 PRO 191 HG2 0.01 0.06 -0.02 -0.04 2.03 2.04 1av6A1 PRO 191 HG3 0.02 0.01 0.02 -0.04 2.03 2.05 1av6A1 PRO 191 HD2 -0.18 0.10 0.11 -0.04 3.68 3.67 1av6A1 PRO 191 HD3 -0.07 0.10 0.17 -0.04 3.65 3.81 1av6A1 HIS 192 H 0.12 0.33 0.27 -0.55 8.41 8.58 1av6A1 HIS 192 HA -0.06 0.06 0.67 -0.75 4.63 4.55 1av6A1 HIS 192 HB2 -0.01 -0.03 -0.04 -0.04 3.26 3.14 1av6A1 HIS 192 HB3 0.00 -0.01 0.06 -0.04 3.20 3.21 1av6A1 HIS 192 HD2 -0.01 -0.02 0.04 -0.04 6.97 6.94 1av6A1 HIS 192 HE1 -0.01 0.00 -0.07 -0.04 7.75 7.63 1av6A1 GLY 193 H -0.30 0.25 0.13 -0.55 8.43 7.96 1av6A1 GLY 193 HA2 -0.42 0.04 0.33 -0.51 4.01 3.45 1av6A1 GLY 193 HA3 -0.21 0.16 0.25 -0.51 4.01 3.70 1av6A1 ASN 194 H -0.07 0.75 0.34 -0.55 8.53 9.00 1av6A1 ASN 194 HD21 -0.05 0.02 0.01 -0.04 7.03 6.97 1av6A1 ASN 194 HD22 0.06 0.01 0.01 -0.04 7.74 7.78 1av6A1 ASN 194 HA 0.02 0.01 0.52 -0.75 4.76 4.56 1av6A1 ASN 194 HB2 0.22 0.03 0.23 -0.04 2.88 3.31 1av6A1 ASN 194 HB3 0.09 -0.02 0.01 -0.04 2.79 2.83 1av6A1 LYS 195 H 0.25 0.12 0.23 -0.55 8.42 8.47 1av6A1 LYS 195 HA 0.22 0.33 0.84 -0.75 4.32 4.96 1av6A1 LYS 195 HB2 0.34 -0.14 0.23 -0.04 1.87 2.27 1av6A1 LYS 195 HB3 0.30 0.02 0.03 -0.04 1.79 2.10 1av6A1 LYS 195 HG2 0.24 0.05 -0.14 -0.04 1.46 1.57 1av6A1 LYS 195 HG3 0.17 0.09 -0.00 -0.04 1.46 1.67 1av6A1 LYS 195 HD2 0.47 0.01 -0.06 -0.04 1.69 2.06 1av6A1 LYS 195 HD3 0.41 0.02 -0.06 -0.04 1.68 2.00 1av6A1 LYS 195 HE2 0.36 -0.10 0.02 -0.04 2.99 3.23 1av6A1 LYS 195 HE3 0.35 -0.00 -0.03 -0.04 2.99 3.26 1av6A1 MET 196 H 0.18 0.65 0.35 -0.55 8.47 9.11 1av6A1 MET 196 HA -0.37 0.07 0.60 -0.75 4.52 4.07 1av6A1 MET 196 HB2 0.10 -0.03 0.07 -0.04 2.15 2.25 1av6A1 MET 196 HB3 0.07 -0.02 0.18 -0.04 2.03 2.22 1av6A1 MET 196 HG2 -0.17 0.25 -0.33 -0.04 2.63 2.33 1av6A1 MET 196 HG3 -0.30 -0.01 -0.01 -0.04 2.56 2.20 1av6A1 MET 196 HE3 -0.02 -0.03 -0.17 -0.04 2.10 1.84 1av6A1 LEU 197 H -0.14 0.70 0.43 -0.55 8.37 8.81 1av6A1 LEU 197 HA 0.08 0.00 0.55 -0.75 4.35 4.23 1av6A1 LEU 197 HB2 0.09 0.20 -0.07 -0.04 1.64 1.82 1av6A1 LEU 197 HB3 0.26 0.04 -0.11 -0.04 1.64 1.80 1av6A1 LEU 197 HG 0.17 0.04 -0.07 -0.04 1.64 1.73 1av6A1 LEU 197 HD13 0.28 -0.04 -0.09 -0.04 0.93 1.04 1av6A1 LEU 197 HD23 0.12 -0.02 -0.36 -0.04 0.89 0.59 1av6A1 GLN 198 H 0.01 0.19 0.18 -0.55 8.47 8.30 1av6A1 GLN 198 HE21 0.02 -0.06 -0.20 -0.04 6.97 6.69 1av6A1 GLN 198 HE22 0.01 -0.05 -0.13 -0.04 7.69 7.48 1av6A1 GLN 198 HA -0.22 0.28 1.07 -0.75 4.36 4.73 1av6A1 GLN 198 HB2 -0.06 0.11 0.01 -0.04 2.15 2.18 1av6A1 GLN 198 HB3 -0.04 -0.01 -0.11 -0.04 2.02 1.81 1av6A1 GLN 198 HG2 -0.00 0.06 0.14 -0.04 2.40 2.55 1av6A1 GLN 198 HG3 -0.01 -0.05 -0.11 -0.04 2.39 2.17 1av6A1 PRO 199 HA -0.19 0.08 0.65 -0.51 4.44 4.48 1av6A1 PRO 199 HB2 -0.23 0.01 0.02 -0.04 2.28 2.03 1av6A1 PRO 199 HB3 -0.45 0.02 0.07 -0.04 2.02 1.61 1av6A1 PRO 199 HG2 -0.03 0.01 -0.01 -0.04 2.03 1.96 1av6A1 PRO 199 HG3 -0.37 0.03 -0.11 -0.04 2.03 1.55 1av6A1 PRO 199 HD2 -0.33 0.12 0.19 -0.04 3.68 3.62 1av6A1 PRO 199 HD3 -1.09 0.22 -0.03 -0.04 3.65 2.70 1av6A1 PHE 200 H -0.42 0.11 0.13 -0.55 8.34 7.61 1av6A1 PHE 200 HA -0.07 0.02 0.32 -0.75 4.62 4.14 1av6A1 PHE 200 HB2 -0.11 0.23 -0.10 -0.04 3.15 3.12 1av6A1 PHE 200 HB3 -0.09 -0.04 0.17 -0.04 3.06 3.05 1av6A1 PHE 200 HD2 -0.13 0.02 -0.21 -0.04 7.28 6.91 1av6A1 PHE 200 HE2 -0.25 0.04 -0.12 -0.04 7.38 7.00 1av6A1 PHE 200 HZ -1.31 -0.02 -0.18 -0.04 7.32 5.77 1av6A1 ALA 201 H -0.03 0.05 -0.47 -0.55 8.40 7.40 1av6A1 ALA 201 HA 0.02 0.04 0.44 -0.75 4.34 4.09 1av6A1 ALA 201 HB3 0.00 0.02 -0.01 -0.04 1.41 1.38 1av6A1 PRO 202 HA 0.02 0.25 0.54 -0.51 4.44 4.74 1av6A1 PRO 202 HB2 0.06 -0.08 0.03 -0.04 2.28 2.26 1av6A1 PRO 202 HB3 0.05 0.03 0.06 -0.04 2.02 2.11 1av6A1 PRO 202 HG2 0.04 0.02 0.06 -0.04 2.03 2.11 1av6A1 PRO 202 HG3 0.03 0.03 0.05 -0.04 2.03 2.10 1av6A1 PRO 202 HD2 0.03 0.05 0.18 -0.04 3.68 3.90 1av6A1 PRO 202 HD3 0.02 0.13 0.16 -0.04 3.65 3.92 1av6A1 SER 203 H -0.02 0.47 0.33 -0.55 8.46 8.70 1av6A1 SER 203 HA -0.19 0.07 0.28 -0.75 4.49 3.90 1av6A1 SER 203 HB2 -0.02 -0.05 0.07 -0.04 3.95 3.91 1av6A1 SER 203 HB3 -0.49 0.04 -0.01 -0.04 3.93 3.43 1av6A1 TYR 204 H 0.11 -0.03 -0.51 -0.55 8.29 7.31 1av6A1 TYR 204 HA 0.07 0.27 0.83 -0.75 4.56 4.97 1av6A1 TYR 204 HB2 0.12 -0.04 -0.07 -0.04 3.06 3.03 1av6A1 TYR 204 HB3 0.22 -0.05 0.08 -0.04 2.98 3.19 1av6A1 TYR 204 HD2 0.06 -0.01 -0.15 -0.04 7.15 7.01 1av6A1 TYR 204 HE2 -0.08 -0.01 -0.08 -0.04 6.85 6.64 1av6A1 SER 205 H 0.06 0.71 -0.07 -0.55 8.46 8.61 1av6A1 SER 205 HA 0.12 -0.02 0.37 -0.75 4.49 4.20 1av6A1 SER 205 HB2 0.05 -0.03 0.14 -0.04 3.95 4.08 1av6A1 SER 205 HB3 0.04 0.13 0.07 -0.04 3.93 4.12 1av6A1 ALA 206 H 0.08 0.10 0.17 -0.55 8.40 8.21 1av6A1 ALA 206 HA 0.07 0.22 0.69 -0.75 4.34 4.57 1av6A1 ALA 206 HB3 0.06 -0.00 0.03 -0.04 1.41 1.46 1av6A1 GLU 207 H -0.01 -0.03 -0.15 -0.55 8.60 7.87 1av6A1 GLU 207 HA -0.18 0.14 0.54 -0.75 4.29 4.04 1av6A1 GLU 207 HB2 -0.03 -0.07 0.03 -0.04 2.09 1.97 1av6A1 GLU 207 HB3 -0.00 -0.02 0.07 -0.04 1.99 1.99 1av6A1 GLU 207 HG2 0.00 0.06 -0.37 -0.04 2.34 1.99 1av6A1 GLU 207 HG3 -0.00 -0.02 -0.13 -0.04 2.34 2.15 1av6A1 MET 208 H -0.13 0.67 0.39 -0.55 8.47 8.85 1av6A1 MET 208 HA 0.02 0.14 0.76 -0.75 4.52 4.69 1av6A1 MET 208 HB2 0.09 0.10 -0.10 -0.04 2.15 2.20 1av6A1 MET 208 HB3 0.01 0.00 -0.17 -0.04 2.03 1.83 1av6A1 MET 208 HG2 -0.30 0.16 0.04 -0.04 2.63 2.49 1av6A1 MET 208 HG3 0.22 -0.03 -0.28 -0.04 2.56 2.43 1av6A1 MET 208 HE3 -0.72 0.00 -0.03 -0.04 2.10 1.32 1av6A1 ARG 209 H 0.08 0.69 0.24 -0.55 8.46 8.91 1av6A1 ARG 209 HA 0.12 0.20 1.04 -0.75 4.34 4.94 1av6A1 ARG 209 HB2 0.03 0.00 0.06 -0.04 1.90 1.96 1av6A1 ARG 209 HB3 -0.01 0.04 -0.02 -0.04 1.80 1.77 1av6A1 ARG 209 HG2 0.05 0.03 -0.36 -0.04 1.67 1.35 1av6A1 ARG 209 HG3 0.03 0.01 -0.22 -0.04 1.67 1.44 1av6A1 ARG 209 HD2 0.02 -0.01 -0.13 -0.04 3.22 3.05 1av6A1 ARG 209 HD3 -0.02 0.02 -0.19 -0.04 3.22 2.99 1av6A1 LEU 210 H 0.07 0.54 0.11 -0.55 8.37 8.55 1av6A1 LEU 210 HA 0.04 0.15 0.63 -0.75 4.35 4.42 1av6A1 LEU 210 HB2 -0.14 -0.03 -0.10 -0.04 1.64 1.33 1av6A1 LEU 210 HB3 -0.09 -0.07 0.07 -0.04 1.64 1.51 1av6A1 LEU 210 HG -0.13 0.02 -0.43 -0.04 1.64 1.06 1av6A1 LEU 210 HD13 -0.14 -0.02 -0.37 -0.04 0.93 0.36 1av6A1 LEU 210 HD23 -0.37 0.06 -0.17 -0.04 0.89 0.37 1av6A1 LEU 211 H 0.04 0.79 0.28 -0.55 8.37 8.93 1av6A1 LEU 211 HA -0.24 0.25 0.99 -0.75 4.35 4.59 1av6A1 LEU 211 HB2 0.15 -0.06 0.20 -0.04 1.64 1.89 1av6A1 LEU 211 HB3 0.12 0.02 0.05 -0.04 1.64 1.79 1av6A1 LEU 211 HG 0.11 0.05 0.01 -0.04 1.64 1.77 1av6A1 LEU 211 HD13 0.40 -0.00 0.00 -0.04 0.93 1.29 1av6A1 LEU 211 HD23 -0.32 -0.00 -0.12 -0.04 0.89 0.40 1av6A1 SER 212 H -0.10 0.72 0.35 -0.55 8.46 8.89 1av6A1 SER 212 HA -0.17 0.04 0.88 -0.75 4.49 4.48 1av6A1 SER 212 HB2 -0.29 -0.03 0.00 -0.04 3.95 3.59 1av6A1 SER 212 HB3 -0.52 0.06 -0.03 -0.04 3.93 3.40 1av6A1 ILE 213 H -0.20 0.16 0.15 -0.55 8.25 7.82 1av6A1 ILE 213 HA -0.11 0.16 1.00 -0.75 4.18 4.48 1av6A1 ILE 213 HB -0.07 -0.09 0.12 -0.04 1.89 1.82 1av6A1 ILE 213 HG12 -0.12 0.08 0.02 -0.04 1.49 1.43 1av6A1 ILE 213 HG13 -0.07 -0.12 -0.15 -0.04 1.21 0.82 1av6A1 ILE 213 HG23 0.01 0.04 -0.17 -0.04 0.93 0.77 1av6A1 ILE 213 HD13 -0.30 0.00 -0.07 -0.04 0.88 0.47 1av6A1 TYR 214 H 0.04 0.64 0.03 -0.55 8.29 8.45 1av6A1 TYR 214 HA 0.03 0.03 0.74 -0.75 4.56 4.60 1av6A1 TYR 214 HB2 0.01 0.18 0.12 -0.04 3.06 3.33 1av6A1 TYR 214 HB3 0.02 -0.11 0.04 -0.04 2.98 2.88 1av6A1 TYR 214 HD2 0.02 -0.08 -0.43 -0.04 7.15 6.62 1av6A1 TYR 214 HE2 0.01 -0.13 -0.14 -0.04 6.85 6.55 1av6A1 THR 215 H 0.14 0.08 0.11 -0.55 8.28 8.07 1av6A1 THR 215 HA 0.06 0.11 0.43 -0.75 4.39 4.24 1av6A1 THR 215 HB 0.05 -0.00 -0.05 -0.04 4.32 4.28 1av6A1 THR 215 HG23 0.04 0.01 0.04 -0.04 1.22 1.27 1av6A1 GLY 216 H 0.12 0.05 -0.42 -0.55 8.43 7.64 1av6A1 GLY 216 HA2 0.05 0.16 0.29 -0.51 4.01 4.00 1av6A1 GLY 216 HA3 0.04 -0.00 0.37 -0.51 4.01 3.90 1av6A1 GLU 217 H 0.02 0.14 -0.01 -0.55 8.60 8.20 1av6A1 GLU 217 HA -0.04 0.25 0.55 -0.75 4.29 4.30 1av6A1 GLU 217 HB2 -0.01 -0.06 0.22 -0.04 2.09 2.20 1av6A1 GLU 217 HB3 -0.03 0.04 0.15 -0.04 1.99 2.11 1av6A1 GLU 217 HG2 -0.01 0.12 0.01 -0.04 2.34 2.42 1av6A1 GLU 217 HG3 0.00 -0.06 0.04 -0.04 2.34 2.28 1av6A1 ASN 218 H -0.02 0.59 -0.05 -0.55 8.53 8.50 1av6A1 ASN 218 HD21 0.02 -0.03 -0.15 -0.04 7.03 6.83 1av6A1 ASN 218 HD22 0.02 0.03 -0.00 -0.04 7.74 7.74 1av6A1 ASN 218 HA 0.00 0.18 0.75 -0.75 4.76 4.94 1av6A1 ASN 218 HB2 0.14 -0.09 -0.04 -0.04 2.88 2.85 1av6A1 ASN 218 HB3 0.08 -0.01 0.17 -0.04 2.79 2.99 1av6A1 MET 219 H 0.09 0.40 0.22 -0.55 8.47 8.64 1av6A1 MET 219 HA 0.42 0.10 0.33 -0.75 4.52 4.61 1av6A1 MET 219 HB2 -0.12 0.35 -0.16 -0.04 2.15 2.18 1av6A1 MET 219 HB3 0.01 -0.06 -0.15 -0.04 2.03 1.80 1av6A1 MET 219 HG2 0.24 0.02 0.15 -0.04 2.63 2.99 1av6A1 MET 219 HG3 -0.02 0.09 0.04 -0.04 2.56 2.63 1av6A1 MET 219 HE3 -0.03 0.02 -0.06 -0.04 2.10 2.00 1av6A1 ARG 220 H 0.11 0.21 0.04 -0.55 8.46 8.26 1av6A1 ARG 220 HA 0.04 0.02 0.39 -0.75 4.34 4.04 1av6A1 ARG 220 HB2 0.09 0.26 -0.11 -0.04 1.90 2.10 1av6A1 ARG 220 HB3 0.10 -0.07 -0.05 -0.04 1.80 1.74 1av6A1 ARG 220 HG2 -0.02 -0.01 0.02 -0.04 1.67 1.62 1av6A1 ARG 220 HG3 0.01 0.02 0.01 -0.04 1.67 1.67 1av6A1 ARG 220 HD2 0.02 -0.07 0.12 -0.04 3.22 3.25 1av6A1 ARG 220 HD3 0.03 0.13 0.18 -0.04 3.22 3.52 1av6A1 LEU 221 H 0.04 0.18 0.13 -0.55 8.37 8.17 1av6A1 LEU 221 HA 0.06 0.39 0.90 -0.75 4.35 4.95 1av6A1 LEU 221 HB2 0.04 -0.02 0.02 -0.04 1.64 1.65 1av6A1 LEU 221 HB3 0.17 -0.03 -0.12 -0.04 1.64 1.63 1av6A1 LEU 221 HG 0.02 -0.07 -0.21 -0.04 1.64 1.35 1av6A1 LEU 221 HD13 0.01 0.00 -0.12 -0.04 0.93 0.78 1av6A1 LEU 221 HD23 0.05 0.03 -0.38 -0.04 0.89 0.55 1av6A1 THR 222 H 0.04 0.75 0.32 -0.55 8.28 8.84 1av6A1 THR 222 HA 0.06 0.13 0.90 -0.75 4.39 4.73 1av6A1 THR 222 HB -0.02 0.01 0.04 -0.04 4.32 4.30 1av6A1 THR 222 HG23 0.03 0.00 -0.16 -0.04 1.22 1.05 1av6A1 ARG 223 H -0.06 0.12 0.16 -0.55 8.46 8.12 1av6A1 ARG 223 HA -0.80 0.24 0.63 -0.75 4.34 3.64 1av6A1 ARG 223 HB2 -0.30 0.02 0.03 -0.04 1.90 1.61 1av6A1 ARG 223 HB3 -0.15 -0.02 0.05 -0.04 1.80 1.64 1av6A1 ARG 223 HG2 -0.23 -0.06 -0.27 -0.04 1.67 1.07 1av6A1 ARG 223 HG3 -0.64 0.04 -0.06 -0.04 1.67 0.96 1av6A1 ARG 223 HD2 -0.01 0.04 -0.05 -0.04 3.22 3.16 1av6A1 ARG 223 HD3 -0.05 -0.03 -0.08 -0.04 3.22 3.02 1av6A1 VAL 224 H -0.48 0.54 0.34 -0.55 8.24 8.09 1av6A1 VAL 224 HA -0.09 0.11 0.90 -0.75 4.13 4.30 1av6A1 VAL 224 HB -0.98 -0.07 0.16 -0.04 2.12 1.19 1av6A1 VAL 224 HG13 0.31 0.00 -0.06 -0.04 0.97 1.18 1av6A1 VAL 224 HG23 -0.39 0.06 -0.18 -0.04 0.95 0.40 1av6A1 THR 225 H -0.05 0.16 0.18 -0.55 8.28 8.01 1av6A1 THR 225 HA 0.21 0.27 0.96 -0.75 4.39 5.08 1av6A1 THR 225 HB -0.09 -0.05 0.15 -0.04 4.32 4.29 1av6A1 THR 225 HG23 -0.02 0.05 -0.10 -0.04 1.22 1.12 1av6A1 LYS 226 H -0.47 0.25 0.14 -0.55 8.42 7.79 1av6A1 LYS 226 HA -1.86 0.12 0.33 -0.75 4.32 2.17 1av6A1 LYS 226 HB2 -1.28 0.04 0.08 -0.04 1.87 0.68 1av6A1 LYS 226 HB3 -0.44 0.01 0.08 -0.04 1.79 1.40 1av6A1 LYS 226 HG2 -0.32 -0.01 -0.05 -0.04 1.46 1.03 1av6A1 LYS 226 HG3 -0.54 -0.00 0.12 -0.04 1.46 0.99 1av6A1 LYS 226 HD2 -0.08 0.01 -0.00 -0.04 1.69 1.58 1av6A1 LYS 226 HD3 -0.13 -0.02 -0.01 -0.04 1.68 1.48 1av6A1 LYS 226 HE2 0.00 0.44 0.15 -0.04 2.99 3.54 1av6A1 LYS 226 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 1av6A1 SER 227 H -0.28 0.05 -0.26 -0.55 8.46 7.43 1av6A1 SER 227 HA -0.16 0.15 0.45 -0.75 4.49 4.18 1av6A1 SER 227 HB2 -0.11 -0.02 0.01 -0.04 3.95 3.79 1av6A1 SER 227 HB3 -0.09 0.09 0.03 -0.04 3.93 3.92 1av6A1 ASP 228 H -0.20 0.06 -0.25 -0.55 8.40 7.46 1av6A1 ASP 228 HA -0.14 0.10 0.42 -0.75 4.63 4.27 1av6A1 ASP 228 HB2 -0.04 0.16 0.25 -0.04 2.71 3.04 1av6A1 ASP 228 HB3 0.05 0.07 0.03 -0.04 2.70 2.81 1av6A1 ALA 229 H -0.30 0.47 -0.09 -0.55 8.40 7.93 1av6A1 ALA 229 HA 0.18 0.04 0.29 -0.75 4.34 4.10 1av6A1 ALA 229 HB3 -0.38 0.08 0.05 -0.04 1.41 1.13 1av6A1 VAL 230 H -0.14 0.38 -0.38 -0.55 8.24 7.55 1av6A1 VAL 230 HA 0.00 0.00 0.50 -0.75 4.13 3.88 1av6A1 VAL 230 HB -0.07 0.13 0.17 -0.04 2.12 2.30 1av6A1 VAL 230 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.83 1av6A1 VAL 230 HG23 -0.08 0.04 0.07 -0.04 0.95 0.94 1av6A1 ASN 231 H -0.06 0.42 -0.14 -0.55 8.53 8.20 1av6A1 ASN 231 HD21 0.05 0.04 -0.08 -0.04 7.03 7.00 1av6A1 ASN 231 HD22 -0.22 -0.02 -0.04 -0.04 7.74 7.42 1av6A1 ASN 231 HA -0.00 -0.00 0.35 -0.75 4.76 4.35 1av6A1 ASN 231 HB2 -0.07 -0.00 0.12 -0.04 2.88 2.89 1av6A1 ASN 231 HB3 -0.17 0.10 0.21 -0.04 2.79 2.89 1av6A1 TYR 232 H 0.01 0.58 -0.16 -0.55 8.29 8.18 1av6A1 TYR 232 HA 0.28 0.02 0.38 -0.75 4.56 4.48 1av6A1 TYR 232 HB2 -0.04 0.13 0.13 -0.04 3.06 3.24 1av6A1 TYR 232 HB3 -0.10 0.02 0.01 -0.04 2.98 2.86 1av6A1 TYR 232 HD2 -0.49 -0.00 -0.11 -0.04 7.15 6.51 1av6A1 TYR 232 HE2 -0.50 -0.03 -0.07 -0.04 6.85 6.21 1av6A1 GLU 233 H 0.18 0.47 -0.10 -0.55 8.60 8.61 1av6A1 GLU 233 HA 0.16 -0.00 0.35 -0.75 4.29 4.04 1av6A1 GLU 233 HB2 0.09 -0.04 0.17 -0.04 2.09 2.27 1av6A1 GLU 233 HB3 0.08 0.13 0.28 -0.04 1.99 2.45 1av6A1 GLU 233 HG2 0.07 0.02 -0.03 -0.04 2.34 2.34 1av6A1 GLU 233 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.30 1av6A1 LYS 234 H 0.11 0.59 -0.20 -0.55 8.42 8.37 1av6A1 LYS 234 HA 0.16 0.14 0.31 -0.75 4.32 4.17 1av6A1 LYS 234 HB2 0.06 0.21 0.17 -0.04 1.87 2.26 1av6A1 LYS 234 HB3 0.05 -0.00 -0.05 -0.04 1.79 1.74 1av6A1 LYS 234 HG2 0.01 0.00 -0.10 -0.04 1.46 1.33 1av6A1 LYS 234 HG3 0.05 -0.11 -0.27 -0.04 1.46 1.09 1av6A1 LYS 234 HD2 0.06 -0.10 -0.03 -0.04 1.69 1.58 1av6A1 LYS 234 HD3 0.03 0.14 -0.02 -0.04 1.68 1.79 1av6A1 LYS 234 HE2 0.00 0.02 -0.06 -0.04 2.99 2.91 1av6A1 LYS 234 HE3 0.02 -0.07 -0.06 -0.04 2.99 2.84 1av6A1 LYS 235 H 0.14 0.71 0.12 -0.55 8.42 8.83 1av6A1 LYS 235 HA 0.05 0.17 0.71 -0.75 4.32 4.49 1av6A1 LYS 235 HB2 0.26 -0.01 0.20 -0.04 1.87 2.29 1av6A1 LYS 235 HB3 -0.28 -0.02 0.05 -0.04 1.79 1.51 1av6A1 LYS 235 HG2 0.00 -0.02 0.10 -0.04 1.46 1.50 1av6A1 LYS 235 HG3 -0.07 -0.08 -0.03 -0.04 1.46 1.24 1av6A1 LYS 235 HD2 -0.25 0.05 0.03 -0.04 1.69 1.48 1av6A1 LYS 235 HD3 -0.13 -0.10 -0.15 -0.04 1.68 1.25 1av6A1 LYS 235 HE2 -0.22 0.21 -0.01 -0.04 2.99 2.93 1av6A1 LYS 235 HE3 -0.15 -0.14 -0.04 -0.04 2.99 2.61 1av6A1 MET 236 H 0.32 0.74 0.10 -0.55 8.47 9.08 1av6A1 MET 236 HA 0.18 -0.01 0.40 -0.75 4.52 4.33 1av6A1 MET 236 HB2 0.23 0.06 0.04 -0.04 2.15 2.45 1av6A1 MET 236 HB3 0.18 0.06 0.01 -0.04 2.03 2.24 1av6A1 MET 236 HG2 0.51 0.02 0.10 -0.04 2.63 3.22 1av6A1 MET 236 HG3 0.12 0.01 0.04 -0.04 2.56 2.70 1av6A1 MET 236 HE3 0.11 -0.01 -0.10 -0.04 2.10 2.06 1av6A1 TYR 237 H 0.32 0.64 -0.16 -0.55 8.29 8.54 1av6A1 TYR 237 HA 0.23 0.01 0.35 -0.75 4.56 4.39 1av6A1 TYR 237 HB2 0.23 0.04 0.16 -0.04 3.06 3.45 1av6A1 TYR 237 HB3 0.17 0.24 0.16 -0.04 2.98 3.51 1av6A1 TYR 237 HD2 0.23 0.05 -0.20 -0.04 7.15 7.19 1av6A1 TYR 237 HE2 -0.15 0.04 -0.02 -0.04 6.85 6.68 1av6A1 TYR 238 H 0.27 0.44 -0.16 -0.55 8.29 8.29 1av6A1 TYR 238 HA -0.09 -0.03 0.31 -0.75 4.56 3.99 1av6A1 TYR 238 HB2 0.01 -0.14 -0.14 -0.04 3.06 2.75 1av6A1 TYR 238 HB3 -0.04 0.33 0.18 -0.04 2.98 3.41 1av6A1 TYR 238 HD2 -0.10 0.09 -0.09 -0.04 7.15 7.01 1av6A1 TYR 238 HE2 -0.05 -0.02 -0.04 -0.04 6.85 6.70 1av6A1 LEU 239 H -0.00 0.63 -0.13 -0.55 8.37 8.33 1av6A1 LEU 239 HA -0.41 -0.11 0.42 -0.75 4.35 3.50 1av6A1 LEU 239 HB2 -0.10 -0.01 0.09 -0.04 1.64 1.57 1av6A1 LEU 239 HB3 -0.01 0.19 0.16 -0.04 1.64 1.95 1av6A1 LEU 239 HG -0.01 -0.04 -0.21 -0.04 1.64 1.34 1av6A1 LEU 239 HD13 0.10 -0.02 -0.03 -0.04 0.93 0.93 1av6A1 LEU 239 HD23 0.09 0.02 -0.06 -0.04 0.89 0.90 1av6A1 ASN 240 H -0.08 0.58 -0.16 -0.55 8.53 8.33 1av6A1 ASN 240 HD21 0.12 0.46 -0.23 -0.04 7.03 7.33 1av6A1 ASN 240 HD22 0.24 -0.12 -0.20 -0.04 7.74 7.61 1av6A1 ASN 240 HA -0.16 -0.02 0.42 -0.75 4.76 4.25 1av6A1 ASN 240 HB2 0.04 -0.04 0.16 -0.04 2.88 3.00 1av6A1 ASN 240 HB3 -0.33 0.31 0.17 -0.04 2.79 2.91 1av6A1 LYS 241 H -0.25 0.62 0.05 -0.55 8.42 8.28 1av6A1 LYS 241 HA -0.03 0.07 0.55 -0.75 4.32 4.15 1av6A1 LYS 241 HB2 -0.54 -0.06 0.10 -0.04 1.87 1.33 1av6A1 LYS 241 HB3 -0.43 0.03 0.09 -0.04 1.79 1.44 1av6A1 LYS 241 HG2 -0.09 0.00 -0.25 -0.04 1.46 1.08 1av6A1 LYS 241 HG3 -0.02 0.00 0.02 -0.04 1.46 1.42 1av6A1 LYS 241 HD2 -0.21 -0.03 -0.01 -0.04 1.69 1.39 1av6A1 LYS 241 HD3 0.00 -0.02 -0.06 -0.04 1.68 1.56 1av6A1 LYS 241 HE2 0.09 -0.05 -0.02 -0.04 2.99 2.97 1av6A1 LYS 241 HE3 0.03 0.02 -0.03 -0.04 2.99 2.96 1av6A1 ILE 242 H -0.31 0.45 -0.13 -0.55 8.25 7.71 1av6A1 ILE 242 HA -0.14 0.19 0.75 -0.75 4.18 4.23 1av6A1 ILE 242 HB -0.61 -0.08 0.19 -0.04 1.89 1.35 1av6A1 ILE 242 HG12 -0.10 0.02 0.03 -0.04 1.49 1.39 1av6A1 ILE 242 HG13 0.17 -0.04 -0.01 -0.04 1.21 1.29 1av6A1 ILE 242 HG23 -0.04 -0.00 -0.08 -0.04 0.93 0.77 1av6A1 ILE 242 HD13 -0.01 0.02 -0.17 -0.04 0.88 0.68 1av6A1 VAL 243 H -0.60 0.21 0.08 -0.55 8.24 7.38 1av6A1 VAL 243 HA -0.33 -0.01 0.23 -0.75 4.13 3.26 1av6A1 VAL 243 HB -0.40 0.16 0.22 -0.04 2.12 2.06 1av6A1 VAL 243 HG13 -0.87 -0.03 -0.13 -0.04 0.97 -0.10 1av6A1 VAL 243 HG23 -0.37 0.00 0.04 -0.04 0.95 0.58 1av6A1 ARG 244 H -0.30 0.81 0.05 -0.55 8.46 8.47 1av6A1 ARG 244 HA 0.03 -0.13 0.50 -0.75 4.34 3.99 1av6A1 ARG 244 HB2 -0.13 0.27 0.15 -0.04 1.90 2.15 1av6A1 ARG 244 HB3 -0.02 -0.11 0.07 -0.04 1.80 1.70 1av6A1 ARG 244 HG2 0.33 -0.15 -0.03 -0.04 1.67 1.78 1av6A1 ARG 244 HG3 -0.03 0.08 -0.05 -0.04 1.67 1.63 1av6A1 ARG 244 HD2 0.07 -0.02 -0.12 -0.04 3.22 3.10 1av6A1 ARG 244 HD3 -0.05 0.09 -0.12 -0.04 3.22 3.09 1av6A1 ASN 245 H -0.16 0.35 -0.52 -0.55 8.53 7.66 1av6A1 ASN 245 HD21 -0.02 -0.17 0.09 -0.04 7.03 6.90 1av6A1 ASN 245 HD22 -0.04 0.44 0.26 -0.04 7.74 8.35 1av6A1 ASN 245 HA -0.05 -0.02 0.53 -0.75 4.76 4.46 1av6A1 ASN 245 HB2 -0.11 0.34 0.08 -0.04 2.88 3.16 1av6A1 ASN 245 HB3 -0.05 -0.13 0.26 -0.04 2.79 2.82 1av6A1 LYS 246 H -0.06 0.18 -0.81 -0.55 8.42 7.18 1av6A1 LYS 246 HA -0.03 0.27 0.99 -0.75 4.32 4.78 1av6A1 LYS 246 HB2 -0.11 0.13 -0.02 -0.04 1.87 1.82 1av6A1 LYS 246 HB3 -0.07 -0.11 -0.09 -0.04 1.79 1.49 1av6A1 LYS 246 HG2 -0.06 0.07 -0.14 -0.04 1.46 1.28 1av6A1 LYS 246 HG3 -0.11 0.21 -0.44 -0.04 1.46 1.07 1av6A1 LYS 246 HD2 -0.15 -0.08 -0.17 -0.04 1.69 1.25 1av6A1 LYS 246 HD3 -0.08 -0.01 -0.16 -0.04 1.68 1.38 1av6A1 LYS 246 HE2 -0.05 0.08 -0.09 -0.04 2.99 2.89 1av6A1 LYS 246 HE3 -0.09 -0.03 -0.26 -0.04 2.99 2.57 1av6A1 VAL 247 H -0.03 0.28 0.09 -0.55 8.24 8.03 1av6A1 VAL 247 HA 0.03 0.14 0.81 -0.75 4.13 4.35 1av6A1 VAL 247 HB -0.01 0.01 0.14 -0.04 2.12 2.22 1av6A1 VAL 247 HG13 0.02 -0.03 -0.18 -0.04 0.97 0.74 1av6A1 VAL 247 HG23 0.01 0.00 -0.15 -0.04 0.95 0.78 1av6A1 VAL 248 H -0.02 0.67 0.21 -0.55 8.24 8.55 1av6A1 VAL 248 HA -0.14 0.29 0.85 -0.75 4.13 4.39 1av6A1 VAL 248 HB -0.39 0.06 0.13 -0.04 2.12 1.88 1av6A1 VAL 248 HG13 -0.69 -0.06 -0.11 -0.04 0.97 0.07 1av6A1 VAL 248 HG23 -0.34 -0.00 -0.17 -0.04 0.95 0.40 1av6A1 VAL 249 H -0.07 0.57 0.35 -0.55 8.24 8.55 1av6A1 VAL 249 HA -0.01 0.12 0.34 -0.75 4.13 3.82 1av6A1 VAL 249 HB -0.02 0.00 0.05 -0.04 2.12 2.11 1av6A1 VAL 249 HG13 -0.02 0.01 0.04 -0.04 0.97 0.96 1av6A1 VAL 249 HG23 -0.04 0.04 -0.10 -0.04 0.95 0.82 1av6A1 ASN 250 H -0.08 0.07 -0.17 -0.55 8.53 7.81 1av6A1 ASN 250 HD21 -0.03 0.65 0.06 -0.04 7.03 7.67 1av6A1 ASN 250 HD22 0.03 -0.04 0.00 -0.04 7.74 7.68 1av6A1 ASN 250 HA -0.00 0.20 0.71 -0.75 4.76 4.91 1av6A1 ASN 250 HB2 0.00 0.02 0.15 -0.04 2.88 3.01 1av6A1 ASN 250 HB3 -0.02 -0.03 0.04 -0.04 2.79 2.73 1av6A1 PHE 251 H 0.04 0.35 -0.54 -0.55 8.34 7.64 1av6A1 PHE 251 HA -0.07 0.09 0.66 -0.75 4.62 4.55 1av6A1 PHE 251 HB2 -0.42 -0.10 0.01 -0.04 3.15 2.60 1av6A1 PHE 251 HB3 -0.11 0.20 0.20 -0.04 3.06 3.31 1av6A1 PHE 251 HD2 0.03 -0.03 0.00 -0.04 7.28 7.24 1av6A1 PHE 251 HE2 -0.40 -0.01 -0.17 -0.04 7.38 6.76 1av6A1 PHE 251 HZ -0.38 -0.01 -0.16 -0.04 7.32 6.73 1av6A1 ASP 252 H -0.00 0.20 0.05 -0.55 8.40 8.10 1av6A1 ASP 252 HA -0.11 0.11 0.57 -0.75 4.63 4.44 1av6A1 ASP 252 HB2 -0.03 0.04 0.04 -0.04 2.71 2.72 1av6A1 ASP 252 HB3 -0.04 -0.04 0.19 -0.04 2.70 2.78 1av6A1 TYR 253 H -0.24 0.47 0.08 -0.55 8.29 8.06 1av6A1 TYR 253 HA -0.26 0.04 0.43 -0.75 4.56 4.02 1av6A1 TYR 253 HB2 -1.64 0.02 -0.62 -0.04 3.06 0.78 1av6A1 TYR 253 HB3 -0.99 0.18 -0.23 -0.04 2.98 1.91 1av6A1 TYR 253 HD2 0.05 0.09 0.02 -0.04 7.15 7.27 1av6A1 TYR 253 HE2 0.17 -0.02 -0.01 -0.04 6.85 6.95 1av6A1 PRO 254 HA -0.17 0.04 0.32 -0.51 4.44 4.12 1av6A1 PRO 254 HB2 -0.31 -0.01 0.07 -0.04 2.28 1.99 1av6A1 PRO 254 HB3 -0.20 0.03 0.06 -0.04 2.02 1.86 1av6A1 PRO 254 HG2 -0.42 0.05 0.06 -0.04 2.03 1.68 1av6A1 PRO 254 HG3 -0.28 0.03 0.07 -0.04 2.03 1.81 1av6A1 PRO 254 HD2 -1.60 0.11 0.13 -0.04 3.68 2.28 1av6A1 PRO 254 HD3 -0.68 0.12 0.17 -0.04 3.65 3.21 1av6A1 ASN 255 H -0.07 0.12 -0.17 -0.55 8.53 7.86 1av6A1 ASN 255 HD21 -0.18 0.04 -0.04 -0.04 7.03 6.80 1av6A1 ASN 255 HD22 -0.33 -0.02 0.01 -0.04 7.74 7.36 1av6A1 ASN 255 HA -0.12 0.15 0.86 -0.75 4.76 4.90 1av6A1 ASN 255 HB2 -0.43 -0.01 0.05 -0.04 2.88 2.45 1av6A1 ASN 255 HB3 -0.62 -0.08 0.06 -0.04 2.79 2.11 1av6A1 GLN 256 H 0.03 0.17 0.11 -0.55 8.47 8.23 1av6A1 GLN 256 HE21 -0.01 -0.04 0.03 -0.04 6.97 6.91 1av6A1 GLN 256 HE22 0.02 0.44 0.09 -0.04 7.69 8.19 1av6A1 GLN 256 HA 0.52 0.25 0.87 -0.75 4.36 5.24 1av6A1 GLN 256 HB2 0.06 -0.07 0.03 -0.04 2.15 2.13 1av6A1 GLN 256 HB3 0.12 0.07 0.15 -0.04 2.02 2.31 1av6A1 GLN 256 HG2 0.05 0.22 0.03 -0.04 2.40 2.65 1av6A1 GLN 256 HG3 0.00 0.06 -0.22 -0.04 2.39 2.19 1av6A1 GLU 257 H 0.14 0.03 -0.10 -0.55 8.60 8.13 1av6A1 GLU 257 HA 0.11 0.31 0.73 -0.75 4.29 4.69 1av6A1 GLU 257 HB2 0.35 -0.09 0.10 -0.04 2.09 2.41 1av6A1 GLU 257 HB3 0.19 0.02 0.09 -0.04 1.99 2.25 1av6A1 GLU 257 HG2 0.12 0.04 0.04 -0.04 2.34 2.50 1av6A1 GLU 257 HG3 0.08 0.16 0.04 -0.04 2.34 2.58 1av6A1 TYR 258 H 0.17 0.64 0.28 -0.55 8.29 8.84 1av6A1 TYR 258 HA 0.04 0.03 0.23 -0.75 4.56 4.11 1av6A1 TYR 258 HB2 -0.05 0.17 0.11 -0.04 3.06 3.25 1av6A1 TYR 258 HB3 -0.04 0.09 0.22 -0.04 2.98 3.21 1av6A1 TYR 258 HD2 -0.01 0.01 -0.11 -0.04 7.15 7.00 1av6A1 TYR 258 HE2 -0.09 0.01 -0.09 -0.04 6.85 6.64 1av6A1 ASP 259 H 0.03 0.23 -0.15 -0.55 8.40 7.95 1av6A1 ASP 259 HA -0.33 0.10 0.46 -0.75 4.63 4.11 1av6A1 ASP 259 HB2 -0.49 0.05 0.09 -0.04 2.71 2.32 1av6A1 ASP 259 HB3 -1.45 0.00 0.03 -0.04 2.70 1.24 1av6A1 TYR 260 H 0.25 0.30 -0.30 -0.55 8.29 7.99 1av6A1 TYR 260 HA 0.30 0.07 0.39 -0.75 4.56 4.56 1av6A1 TYR 260 HB2 0.31 0.13 -0.03 -0.04 3.06 3.43 1av6A1 TYR 260 HB3 0.44 0.06 -0.05 -0.04 2.98 3.40 1av6A1 TYR 260 HD2 0.24 -0.02 -0.03 -0.04 7.15 7.30 1av6A1 TYR 260 HE2 0.20 0.04 -0.05 -0.04 6.85 7.01 1av6A1 PHE 261 H 0.11 0.42 -0.25 -0.55 8.34 8.06 1av6A1 PHE 261 HA -1.38 0.06 0.27 -0.75 4.62 2.82 1av6A1 PHE 261 HB2 -0.59 0.04 -0.10 -0.04 3.15 2.46 1av6A1 PHE 261 HB3 -0.47 0.16 0.07 -0.04 3.06 2.78 1av6A1 PHE 261 HD2 -1.01 -0.00 -0.10 -0.04 7.28 6.13 1av6A1 PHE 261 HE2 -0.16 -0.01 -0.31 -0.04 7.38 6.85 1av6A1 PHE 261 HZ -0.22 0.13 -0.64 -0.04 7.32 6.55 1av6A1 HIS 262 H -0.26 0.53 -0.27 -0.55 8.41 7.86 1av6A1 HIS 262 HA -0.63 0.04 0.41 -0.75 4.63 3.70 1av6A1 HIS 262 HB2 -0.91 0.08 0.05 -0.04 3.26 2.44 1av6A1 HIS 262 HB3 -0.39 0.06 0.10 -0.04 3.20 2.93 1av6A1 HIS 262 HD2 -0.23 -0.07 -0.17 -0.04 6.97 6.46 1av6A1 HIS 262 HE1 -0.25 0.04 -0.01 -0.04 7.75 7.49 1av6A1 MET 263 H -0.01 0.53 -0.18 -0.55 8.47 8.26 1av6A1 MET 263 HA -0.03 0.04 0.46 -0.75 4.52 4.23 1av6A1 MET 263 HB2 0.22 0.01 0.07 -0.04 2.15 2.41 1av6A1 MET 263 HB3 0.19 0.07 0.16 -0.04 2.03 2.40 1av6A1 MET 263 HG2 0.10 0.02 -0.27 -0.04 2.63 2.43 1av6A1 MET 263 HG3 0.04 -0.06 0.05 -0.04 2.56 2.55 1av6A1 MET 263 HE3 0.23 0.00 -0.06 -0.04 2.10 2.23 1av6A1 TYR 264 H 0.14 0.48 -0.41 -0.55 8.29 7.95 1av6A1 TYR 264 HA -0.04 0.01 0.46 -0.75 4.56 4.24 1av6A1 TYR 264 HB2 0.04 0.08 0.06 -0.04 3.06 3.20 1av6A1 TYR 264 HB3 0.04 0.22 0.05 -0.04 2.98 3.25 1av6A1 TYR 264 HD2 -0.49 0.04 -0.26 -0.04 7.15 6.41 1av6A1 TYR 264 HE2 -0.07 -0.01 -0.02 -0.04 6.85 6.71 1av6A1 PHE 265 H 0.28 0.31 -0.40 -0.55 8.34 7.98 1av6A1 PHE 265 HA 0.03 0.08 0.57 -0.75 4.62 4.55 1av6A1 PHE 265 HB2 -0.21 0.14 0.13 -0.04 3.15 3.17 1av6A1 PHE 265 HB3 -0.10 -0.03 0.03 -0.04 3.06 2.92 1av6A1 PHE 265 HD2 -0.25 0.09 0.03 -0.04 7.28 7.11 1av6A1 PHE 265 HE2 -0.28 -0.02 0.01 -0.04 7.38 7.04 1av6A1 PHE 265 HZ -0.07 0.14 0.09 -0.04 7.32 7.44 1av6A1 MET 266 H 0.06 0.13 -0.43 -0.55 8.47 7.68 1av6A1 MET 266 HA -0.03 0.14 0.66 -0.75 4.52 4.54 1av6A1 MET 266 HB2 -0.05 -0.01 0.21 -0.04 2.15 2.25 1av6A1 MET 266 HB3 -0.05 0.02 0.02 -0.04 2.03 1.97 1av6A1 MET 266 HG2 -0.50 -0.00 -0.02 -0.04 2.63 2.07 1av6A1 MET 266 HG3 -0.19 0.18 -0.04 -0.04 2.56 2.48 1av6A1 MET 266 HE3 -0.30 0.02 -0.14 -0.04 2.10 1.64 1av6A1 LEU 267 H -0.00 0.74 0.08 -0.55 8.37 8.64 1av6A1 LEU 267 HA 0.01 0.01 0.26 -0.75 4.35 3.88 1av6A1 LEU 267 HB2 -0.08 0.09 0.16 -0.04 1.64 1.77 1av6A1 LEU 267 HB3 -0.06 -0.05 0.04 -0.04 1.64 1.53 1av6A1 LEU 267 HG 0.01 0.08 0.08 -0.04 1.64 1.77 1av6A1 LEU 267 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 1av6A1 LEU 267 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 1av6A1 ARG 268 H -0.09 0.23 -0.67 -0.55 8.46 7.38 1av6A1 ARG 268 HA -0.14 0.09 0.56 -0.75 4.34 4.09 1av6A1 ARG 268 HB2 -0.16 -0.10 0.12 -0.04 1.90 1.72 1av6A1 ARG 268 HB3 -0.33 0.05 0.08 -0.04 1.80 1.55 1av6A1 ARG 268 HG2 -0.10 0.04 -0.06 -0.04 1.67 1.51 1av6A1 ARG 268 HG3 -0.07 0.03 -0.29 -0.04 1.67 1.30 1av6A1 ARG 268 HD2 -0.24 -0.02 -0.02 -0.04 3.22 2.90 1av6A1 ARG 268 HD3 -0.38 -0.02 0.01 -0.04 3.22 2.79 1av6A1 THR 269 H 0.02 0.42 -0.39 -0.55 8.28 7.77 1av6A1 THR 269 HA -0.08 0.15 0.80 -0.75 4.39 4.51 1av6A1 THR 269 HB 0.02 -0.06 0.08 -0.04 4.32 4.31 1av6A1 THR 269 HG23 0.18 0.01 -0.02 -0.04 1.22 1.35 1av6A1 VAL 270 H -0.04 0.17 -0.28 -0.55 8.24 7.54 1av6A1 VAL 270 HA -0.08 0.07 0.57 -0.75 4.13 3.93 1av6A1 VAL 270 HB 0.04 -0.04 -0.09 -0.04 2.12 1.99 1av6A1 VAL 270 HG13 0.02 0.05 -0.01 -0.04 0.97 0.99 1av6A1 VAL 270 HG23 0.04 0.04 -0.07 -0.04 0.95 0.92 1av6A1 TYR 271 H 0.20 0.08 0.15 -0.55 8.29 8.17 1av6A1 TYR 271 HA 0.09 0.14 0.63 -0.75 4.56 4.67 1av6A1 TYR 271 HB2 0.11 -0.04 0.01 -0.04 3.06 3.10 1av6A1 TYR 271 HB3 0.06 0.05 0.03 -0.04 2.98 3.08 1av6A1 TYR 271 HD2 0.12 -0.04 0.05 -0.04 7.15 7.24 1av6A1 TYR 271 HE2 0.06 0.01 0.05 -0.04 6.85 6.94 1av6A1 CYS 272 H 0.19 0.27 0.21 -0.55 8.50 8.61 1av6A1 CYS 272 HA 0.02 0.16 0.78 -0.75 4.58 4.78 1av6A1 CYS 272 HB2 0.22 0.06 -0.17 -0.04 2.97 3.04 1av6A1 CYS 272 HB3 0.20 0.10 0.04 -0.04 2.97 3.27 1av6A1 ASN 273 H -0.06 0.15 0.09 -0.55 8.53 8.17 1av6A1 ASN 273 HD21 -0.05 -0.06 -0.07 -0.04 7.03 6.80 1av6A1 ASN 273 HD22 -0.07 -0.01 -0.06 -0.04 7.74 7.56 1av6A1 ASN 273 HA -0.04 0.21 0.76 -0.75 4.76 4.93 1av6A1 ASN 273 HB2 -0.07 0.03 0.17 -0.04 2.88 2.97 1av6A1 ASN 273 HB3 -0.09 0.06 0.04 -0.04 2.79 2.77 1av6A1 LYS 274 H -0.10 -0.00 -0.30 -0.55 8.42 7.46 1av6A1 LYS 274 HA -0.22 0.16 0.74 -0.75 4.32 4.25 1av6A1 LYS 274 HB2 -0.61 -0.02 -0.07 -0.04 1.87 1.13 1av6A1 LYS 274 HB3 -0.59 0.03 0.03 -0.04 1.79 1.21 1av6A1 LYS 274 HG2 -0.17 0.06 -0.07 -0.04 1.46 1.23 1av6A1 LYS 274 HG3 -0.13 -0.07 -0.09 -0.04 1.46 1.13 1av6A1 LYS 274 HD2 -0.55 -0.01 -0.05 -0.04 1.69 1.04 1av6A1 LYS 274 HD3 -0.25 0.01 -0.02 -0.04 1.68 1.37 1av6A1 LYS 274 HE2 0.12 -0.01 -0.04 -0.04 2.99 3.03 1av6A1 LYS 274 HE3 0.35 -0.01 -0.03 -0.04 2.99 3.26 1av6A1 THR 275 H -0.36 0.11 0.13 -0.55 8.28 7.61 1av6A1 THR 275 HA -0.16 0.17 0.68 -0.75 4.39 4.33 1av6A1 THR 275 HB -0.17 -0.04 0.04 -0.04 4.32 4.11 1av6A1 THR 275 HG23 -0.05 0.01 -0.07 -0.04 1.22 1.07 1av6A1 PHE 276 H 0.03 0.26 0.16 -0.55 8.34 8.24 1av6A1 PHE 276 HA -0.05 0.19 0.84 -0.75 4.62 4.84 1av6A1 PHE 276 HB2 -0.04 0.05 0.08 -0.04 3.15 3.20 1av6A1 PHE 276 HB3 -0.03 -0.08 0.07 -0.04 3.06 2.98 1av6A1 PHE 276 HD2 -0.08 0.02 -0.07 -0.04 7.28 7.10 1av6A1 PHE 276 HE2 -0.29 -0.01 -0.09 -0.04 7.38 6.94 1av6A1 PHE 276 HZ -2.14 -0.01 -0.08 -0.04 7.32 5.04 1av6A1 PRO 277 HA 0.05 0.14 0.58 -0.51 4.44 4.70 1av6A1 PRO 277 HB2 0.05 0.02 -0.01 -0.04 2.28 2.29 1av6A1 PRO 277 HB3 0.04 0.05 0.09 -0.04 2.02 2.15 1av6A1 PRO 277 HG2 0.10 -0.06 0.09 -0.04 2.03 2.11 1av6A1 PRO 277 HG3 0.07 0.07 0.06 -0.04 2.03 2.19 1av6A1 PRO 277 HD2 0.24 0.11 0.25 -0.04 3.68 4.24 1av6A1 PRO 277 HD3 0.05 0.19 0.07 -0.04 3.65 3.92 1av6A1 THR 278 H 0.10 0.15 -0.05 -0.55 8.28 7.93 1av6A1 THR 278 HA 0.05 0.28 0.66 -0.75 4.39 4.61 1av6A1 THR 278 HB 0.05 -0.04 0.16 -0.04 4.32 4.46 1av6A1 THR 278 HG23 0.05 0.04 -0.17 -0.04 1.22 1.10 1av6A1 THR 279 H 0.03 0.24 0.15 -0.55 8.28 8.15 1av6A1 THR 279 HA -0.07 0.19 0.50 -0.75 4.39 4.25 1av6A1 THR 279 HB 0.06 -0.08 0.18 -0.04 4.32 4.44 1av6A1 THR 279 HG23 -0.21 0.04 -0.05 -0.04 1.22 0.96 1av6A1 LYS 280 H 0.10 0.14 0.02 -0.55 8.42 8.13 1av6A1 LYS 280 HA 0.12 0.11 0.33 -0.75 4.32 4.13 1av6A1 LYS 280 HB2 0.29 0.07 0.12 -0.04 1.87 2.32 1av6A1 LYS 280 HB3 0.13 -0.05 0.03 -0.04 1.79 1.87 1av6A1 LYS 280 HG2 0.19 -0.04 -0.13 -0.04 1.46 1.45 1av6A1 LYS 280 HG3 0.54 0.05 0.08 -0.04 1.46 2.10 1av6A1 LYS 280 HD2 0.13 0.14 0.02 -0.04 1.69 1.95 1av6A1 LYS 280 HD3 0.08 -0.05 -0.05 -0.04 1.68 1.62 1av6A1 LYS 280 HE2 -0.02 -0.04 -0.05 -0.04 2.99 2.83 1av6A1 LYS 280 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 1av6A1 ALA 281 H 0.02 -0.02 -0.62 -0.55 8.40 7.23 1av6A1 ALA 281 HA 0.01 0.07 0.37 -0.75 4.34 4.04 1av6A1 ALA 281 HB3 0.06 0.06 0.09 -0.04 1.41 1.58 1av6A1 LYS 282 H -0.22 0.44 -0.05 -0.55 8.42 8.03 1av6A1 LYS 282 HA -1.54 -0.00 0.31 -0.75 4.32 2.32 1av6A1 LYS 282 HB2 -0.30 -0.01 0.12 -0.04 1.87 1.64 1av6A1 LYS 282 HB3 -0.22 0.10 0.20 -0.04 1.79 1.82 1av6A1 LYS 282 HG2 -0.16 0.03 -0.21 -0.04 1.46 1.09 1av6A1 LYS 282 HG3 -0.30 -0.09 -0.01 -0.04 1.46 1.02 1av6A1 LYS 282 HD2 0.07 0.06 -0.03 -0.04 1.69 1.75 1av6A1 LYS 282 HD3 0.10 -0.06 0.01 -0.04 1.68 1.69 1av6A1 LYS 282 HE2 -0.07 -0.12 0.03 -0.04 2.99 2.79 1av6A1 LYS 282 HE3 -0.08 0.08 0.01 -0.04 2.99 2.96 1av6A1 VAL 283 H -0.22 0.74 -0.12 -0.55 8.24 8.10 1av6A1 VAL 283 HA -0.13 0.03 0.30 -0.75 4.13 3.58 1av6A1 VAL 283 HB -0.23 0.01 0.10 -0.04 2.12 1.96 1av6A1 VAL 283 HG13 -0.15 -0.01 -0.11 -0.04 0.97 0.65 1av6A1 VAL 283 HG23 -0.76 0.03 -0.08 -0.04 0.95 0.10 1av6A1 LEU 284 H 0.04 0.65 -0.16 -0.55 8.37 8.35 1av6A1 LEU 284 HA 0.11 -0.04 0.32 -0.75 4.35 3.98 1av6A1 LEU 284 HB2 0.02 0.20 0.23 -0.04 1.64 2.05 1av6A1 LEU 284 HB3 -0.01 -0.07 0.04 -0.04 1.64 1.55 1av6A1 LEU 284 HG 0.12 0.18 0.11 -0.04 1.64 2.01 1av6A1 LEU 284 HD13 -0.02 -0.04 -0.03 -0.04 0.93 0.81 1av6A1 LEU 284 HD23 -0.32 -0.03 0.04 -0.04 0.89 0.53 1av6A1 PHE 285 H -0.00 0.51 -0.26 -0.55 8.34 8.04 1av6A1 PHE 285 HA -0.00 -0.02 0.38 -0.75 4.62 4.23 1av6A1 PHE 285 HB2 -0.17 0.00 0.07 -0.04 3.15 3.01 1av6A1 PHE 285 HB3 -0.42 0.14 0.17 -0.04 3.06 2.91 1av6A1 PHE 285 HD2 0.17 0.02 -0.15 -0.04 7.28 7.29 1av6A1 PHE 285 HE2 0.16 -0.00 -0.05 -0.04 7.38 7.45 1av6A1 PHE 285 HZ 0.12 0.00 -0.03 -0.04 7.32 7.37 1av6A1 LEU 286 H 0.11 0.82 0.10 -0.55 8.37 8.85 1av6A1 LEU 286 HA 0.19 -0.01 0.47 -0.75 4.35 4.25 1av6A1 LEU 286 HB2 0.04 0.12 0.13 -0.04 1.64 1.89 1av6A1 LEU 286 HB3 0.07 -0.05 -0.04 -0.04 1.64 1.58 1av6A1 LEU 286 HG 0.25 -0.04 -0.01 -0.04 1.64 1.80 1av6A1 LEU 286 HD13 0.05 0.01 -0.09 -0.04 0.93 0.86 1av6A1 LEU 286 HD23 0.25 -0.02 -0.03 -0.04 0.89 1.05 1av6A1 GLN 287 H 0.02 0.72 -0.05 -0.55 8.47 8.63 1av6A1 GLN 287 HE21 0.05 -0.07 -0.04 -0.04 6.97 6.87 1av6A1 GLN 287 HE22 -0.54 0.03 -0.08 -0.04 7.69 7.06 1av6A1 GLN 287 HA 0.06 -0.04 0.37 -0.75 4.36 4.00 1av6A1 GLN 287 HB2 0.06 -0.01 0.06 -0.04 2.15 2.22 1av6A1 GLN 287 HB3 -0.00 0.13 0.08 -0.04 2.02 2.18 1av6A1 GLN 287 HG2 -0.70 0.01 -0.17 -0.04 2.40 1.49 1av6A1 GLN 287 HG3 -0.26 -0.05 0.01 -0.04 2.39 2.04 1av6A1 GLN 288 H -0.06 0.45 -0.40 -0.55 8.47 7.91 1av6A1 GLN 288 HE21 -0.01 -0.05 -0.05 -0.04 6.97 6.82 1av6A1 GLN 288 HE22 -0.06 -0.03 -0.02 -0.04 7.69 7.54 1av6A1 GLN 288 HA -0.07 -0.02 0.42 -0.75 4.36 3.94 1av6A1 GLN 288 HB2 -0.20 0.21 0.28 -0.04 2.15 2.40 1av6A1 GLN 288 HB3 -0.13 -0.09 0.01 -0.04 2.02 1.77 1av6A1 GLN 288 HG2 -0.08 -0.10 0.04 -0.04 2.40 2.22 1av6A1 GLN 288 HG3 -0.09 0.19 0.12 -0.04 2.39 2.58 1av6A1 SER 289 H -0.17 0.66 0.06 -0.55 8.46 8.47 1av6A1 SER 289 HA 0.00 -0.01 0.43 -0.75 4.49 4.16 1av6A1 SER 289 HB2 0.17 -0.05 0.04 -0.04 3.95 4.07 1av6A1 SER 289 HB3 -0.23 0.01 0.12 -0.04 3.93 3.78 1av6A1 ILE 290 H -0.00 0.67 -0.10 -0.55 8.25 8.26 1av6A1 ILE 290 HA -0.56 -0.01 0.42 -0.75 4.18 3.28 1av6A1 ILE 290 HB 0.06 0.10 0.12 -0.04 1.89 2.13 1av6A1 ILE 290 HG12 -0.89 -0.07 -0.01 -0.04 1.49 0.48 1av6A1 ILE 290 HG13 -0.11 0.28 0.02 -0.04 1.21 1.36 1av6A1 ILE 290 HG23 -0.21 -0.02 -0.15 -0.04 0.93 0.51 1av6A1 ILE 290 HD13 -0.09 -0.02 -0.10 -0.04 0.88 0.62 1av6A1 PHE 291 H 0.33 0.64 -0.05 -0.55 8.34 8.72 1av6A1 PHE 291 HA -0.06 -0.06 0.44 -0.75 4.62 4.17 1av6A1 PHE 291 HB2 -0.02 0.14 0.25 -0.04 3.15 3.48 1av6A1 PHE 291 HB3 -0.01 0.22 0.08 -0.04 3.06 3.30 1av6A1 PHE 291 HD2 -0.03 0.14 -0.04 -0.04 7.28 7.32 1av6A1 PHE 291 HE2 -0.03 -0.03 -0.07 -0.04 7.38 7.21 1av6A1 PHE 291 HZ -0.17 -0.09 -0.07 -0.04 7.32 6.95 1av6A1 ARG 292 H 0.13 0.71 -0.06 -0.55 8.46 8.68 1av6A1 ARG 292 HA 0.04 0.02 0.36 -0.75 4.34 4.01 1av6A1 ARG 292 HB2 0.06 0.09 0.14 -0.04 1.90 2.15 1av6A1 ARG 292 HB3 0.04 -0.06 0.00 -0.04 1.80 1.74 1av6A1 ARG 292 HG2 0.04 0.12 0.06 -0.04 1.67 1.85 1av6A1 ARG 292 HG3 0.01 -0.06 -0.02 -0.04 1.67 1.56 1av6A1 ARG 292 HD2 0.02 -0.05 -0.02 -0.04 3.22 3.13 1av6A1 ARG 292 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.17 1av6A1 PHE 293 H 0.18 0.59 -0.17 -0.55 8.34 8.39 1av6A1 PHE 293 HA 0.00 -0.00 0.39 -0.75 4.62 4.25 1av6A1 PHE 293 HB2 0.16 -0.03 0.12 -0.04 3.15 3.36 1av6A1 PHE 293 HB3 -0.03 0.15 0.21 -0.04 3.06 3.35 1av6A1 PHE 293 HD2 -0.02 0.05 -0.07 -0.04 7.28 7.20 1av6A1 PHE 293 HE2 0.01 -0.05 -0.09 -0.04 7.38 7.21 1av6A1 PHE 293 HZ -0.00 0.11 0.04 -0.04 7.32 7.42 1av6A1 LEU 294 H -0.00 0.58 -0.21 -0.55 8.37 8.19 1av6A1 LEU 294 HA -0.52 0.02 0.59 -0.75 4.35 3.68 1av6A1 LEU 294 HB2 -0.06 0.24 0.11 -0.04 1.64 1.88 1av6A1 LEU 294 HB3 -0.22 0.00 0.00 -0.04 1.64 1.38 1av6A1 LEU 294 HG -0.16 -0.06 0.05 -0.04 1.64 1.42 1av6A1 LEU 294 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.78 1av6A1 LEU 294 HD23 -0.09 -0.03 -0.15 -0.04 0.89 0.58 1av6A1 ASN 295 H -0.16 0.30 -0.65 -0.55 8.53 7.48 1av6A1 ASN 295 HD21 -0.13 -0.07 -0.01 -0.04 7.03 6.78 1av6A1 ASN 295 HD22 -0.25 0.08 -0.14 -0.04 7.74 7.39 1av6A1 ASN 295 HA -0.09 0.06 0.24 -0.75 4.76 4.23 1av6A1 ASN 295 HB2 -0.30 0.03 -0.44 -0.04 2.88 2.13 1av6A1 ASN 295 HB3 -0.13 -0.09 0.20 -0.04 2.79 2.72 1av6A1 ILE 296 H -0.12 0.48 -0.22 -0.55 8.25 7.83 1av6A1 ILE 296 HA -0.03 0.07 0.64 -0.75 4.18 4.10 1av6A1 ILE 296 HB -0.54 -0.08 0.10 -0.04 1.89 1.32 1av6A1 ILE 296 HG12 -0.10 0.30 -0.07 -0.04 1.49 1.59 1av6A1 ILE 296 HG13 -0.20 0.00 -0.23 -0.04 1.21 0.73 1av6A1 ILE 296 HG23 -0.20 0.01 -0.12 -0.04 0.93 0.58 1av6A1 ILE 296 HD13 -0.38 -0.06 -0.08 -0.04 0.88 0.33 1av6A1 PRO 297 HA 0.12 0.16 0.28 -0.51 4.44 4.49 1av6A1 PRO 297 HB2 0.07 0.00 0.04 -0.04 2.28 2.36 1av6A1 PRO 297 HB3 0.05 0.05 0.00 -0.04 2.02 2.08 1av6A1 PRO 297 HG2 0.10 -0.00 0.07 -0.04 2.03 2.15 1av6A1 PRO 297 HG3 0.06 0.03 0.07 -0.04 2.03 2.14 1av6A1 PRO 297 HD2 0.05 0.05 0.23 -0.04 3.68 3.97 1av6A1 PRO 297 HD3 0.04 0.29 0.16 -0.04 3.65 4.09