============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 8 1.000 73.766 -82.860 19.505 -99.200 -91.000 TYR 12 0.840 72.399 -91.380 17.323 -99.200 -91.000 PHE 14 1.000 76.412 -96.829 14.716 -99.200 -91.000 TYR 67 0.840 93.755-115.618 6.188 -99.200 -91.000 TYR 85 0.840 98.138-105.574 14.198 -99.200 -91.000 TRP 91 1.040 99.259 -95.950 18.035 -99.200 -91.000 TRP6 91 1.020 100.361 -94.756 16.316 -99.200 -91.000 TYR 99 0.840 102.159 -91.711 12.848 -99.200 -91.000 PHE 112 1.000 108.197-100.319 10.983 -99.200 -91.000 TYR 136 0.840 99.103 -80.487 5.339 -99.200 -91.000 PHE 157 1.000 98.702 -83.170 -12.629 -99.200 -91.000 TYR 178 0.840 101.935 -88.049 -34.597 -99.200 -91.000 PHE 183 1.000 97.124 -78.813 -25.899 -99.200 -91.000 TYR 210 0.840 105.986 -99.292 -27.194 -99.200 -91.000 PHE 216 1.000 108.499 -87.474 -33.949 -99.200 -91.000 HIS 227 0.900 90.979-110.805 -18.676 -99.200 -91.000 PHE 245 1.000 93.658-101.633 -17.174 -99.200 -91.000 PHE 258 1.000 86.129-106.081 -12.665 -99.200 -91.000 PHE 275 1.000 108.462-112.496 -23.542 -99.200 -91.000 TYR 285 0.840 97.039 -97.849 -16.101 -99.200 -91.000 PHE 286 1.000 97.385-103.965 -10.733 -99.200 -91.000 PHE 300 1.000 81.057-111.321 -0.654 -99.200 -91.000 TYR 312 0.840 92.797 -97.411 -3.607 -99.200 -91.000 HIS 317 0.900 101.350-109.820 -3.191 -99.200 -91.000 TYR 318 0.840 99.751-108.961 -7.565 -99.200 -91.000 PHE 321 1.000 105.288 -95.590 -14.207 -99.200 -91.000 PHE 329 1.000 84.615 -95.968 -17.437 -99.200 -91.000 TYR 334 0.840 77.342 -98.564 -8.790 -99.200 -91.000 TYR 336 0.840 71.674 -87.856 -8.536 -99.200 -91.000 HIS 349 0.900 95.991 -88.353 -4.268 -99.200 -91.000 PHE 350 1.000 94.017 -90.149 3.785 -99.200 -91.000 TYR 365 0.840 81.249 -84.833 -16.844 -99.200 -91.000 HIS 368 0.900 74.694 -92.780 -16.748 -99.200 -91.000 TYR 390 0.840 98.136 -92.036 -13.378 -99.200 -91.000 TYR 404 0.840 85.493 -91.654 -19.453 -99.200 -91.000 PHE 409 1.000 95.261 -84.767 -25.475 -99.200 -91.000 HIS 410 0.900 93.016 -77.588 -24.794 -99.200 -91.000 PHE 427 1.000 106.283 -86.652 -22.070 -99.200 -91.000 TRP 430 1.040 110.763 -86.520 -26.609 -99.200 -91.000 TRP6 430 1.020 108.482 -85.969 -26.909 -99.200 -91.000 PHE 452 1.000 104.838 -84.187 -31.884 -99.200 -91.000 PHE 453 1.000 102.367 -85.564 -38.875 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3absA1 MET 1 HA 0.02 -0.07 0.21 -0.75 4.52 3.93 3absA1 MET 1 HB2 0.02 0.06 -0.07 -0.04 2.15 2.13 3absA1 MET 1 HB3 0.02 -0.06 0.06 -0.04 2.03 2.00 3absA1 MET 1 HG2 0.02 -0.00 0.02 -0.04 2.63 2.62 3absA1 MET 1 HG3 0.03 -0.01 -0.12 -0.04 2.56 2.41 3absA1 MET 1 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.07 3absA1 LYS 2 H 0.03 0.13 0.09 -0.55 8.42 8.11 3absA1 LYS 2 HA 0.04 0.08 0.73 -0.75 4.32 4.41 3absA1 LYS 2 HB2 0.03 0.01 0.12 -0.04 1.87 1.98 3absA1 LYS 2 HB3 0.04 0.04 0.12 -0.04 1.79 1.95 3absA1 LYS 2 HG2 0.05 -0.13 0.09 -0.04 1.46 1.43 3absA1 LYS 2 HG3 0.03 -0.01 0.08 -0.04 1.46 1.51 3absA1 LYS 2 HD2 0.03 0.03 0.06 -0.04 1.69 1.77 3absA1 LYS 2 HD3 0.03 -0.02 0.04 -0.04 1.68 1.69 3absA1 LYS 2 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 3absA1 LYS 2 HE3 0.02 0.01 0.03 -0.04 2.99 3.01 3absA1 LEU 3 H 0.06 0.15 0.16 -0.55 8.37 8.20 3absA1 LEU 3 HA 0.10 0.19 0.79 -0.75 4.35 4.68 3absA1 LEU 3 HB2 0.08 -0.00 0.08 -0.04 1.64 1.76 3absA1 LEU 3 HB3 0.14 0.12 0.19 -0.04 1.64 2.06 3absA1 LEU 3 HG 0.07 0.07 -0.19 -0.04 1.64 1.55 3absA1 LEU 3 HD13 0.06 -0.02 -0.26 -0.04 0.93 0.66 3absA1 LEU 3 HD23 0.04 -0.01 -0.29 -0.04 0.89 0.59 3absA1 LYS 4 H 0.09 0.15 -0.05 -0.55 8.42 8.06 3absA1 LYS 4 HA 0.22 0.33 0.76 -0.75 4.32 4.88 3absA1 LYS 4 HB2 0.05 -0.00 -0.07 -0.04 1.87 1.81 3absA1 LYS 4 HB3 0.05 -0.02 -0.10 -0.04 1.79 1.67 3absA1 LYS 4 HG2 0.05 -0.08 -0.04 -0.04 1.46 1.34 3absA1 LYS 4 HG3 0.04 0.01 -0.21 -0.04 1.46 1.26 3absA1 LYS 4 HD2 0.01 -0.01 -0.14 -0.04 1.69 1.51 3absA1 LYS 4 HD3 0.01 0.00 -0.10 -0.04 1.68 1.55 3absA1 LYS 4 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 3absA1 LYS 4 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 3absA1 THR 5 H 0.15 0.43 0.26 -0.55 8.28 8.57 3absA1 THR 5 HA 0.06 0.13 0.48 -0.75 4.39 4.31 3absA1 THR 5 HB 0.08 0.10 -0.12 -0.04 4.32 4.34 3absA1 THR 5 HG23 0.12 -0.00 -0.13 -0.04 1.22 1.16 3absA1 THR 6 H 0.04 0.22 0.13 -0.55 8.28 8.11 3absA1 THR 6 HA 0.12 0.28 0.93 -0.75 4.39 4.97 3absA1 THR 6 HB 0.02 -0.00 0.04 -0.04 4.32 4.34 3absA1 THR 6 HG23 0.04 -0.03 -0.39 -0.04 1.22 0.79 3absA1 LEU 7 H 0.23 0.84 0.18 -0.55 8.37 9.07 3absA1 LEU 7 HA -0.16 0.12 0.84 -0.75 4.35 4.40 3absA1 LEU 7 HB2 -0.12 0.05 -0.14 -0.04 1.64 1.38 3absA1 LEU 7 HB3 0.01 0.02 0.06 -0.04 1.64 1.68 3absA1 LEU 7 HG -0.11 -0.01 -0.22 -0.04 1.64 1.27 3absA1 LEU 7 HD13 -0.51 -0.01 0.01 -0.04 0.93 0.38 3absA1 LEU 7 HD23 -0.20 -0.02 -0.02 -0.04 0.89 0.60 3absA1 PHE 8 H -0.35 0.20 0.09 -0.55 8.34 7.73 3absA1 PHE 8 HA 0.04 0.06 0.31 -0.75 4.62 4.28 3absA1 PHE 8 HB2 0.08 0.11 0.10 -0.04 3.15 3.40 3absA1 PHE 8 HB3 0.04 0.03 0.22 -0.04 3.06 3.32 3absA1 PHE 8 HD2 0.03 0.02 -0.05 -0.04 7.28 7.25 3absA1 PHE 8 HE2 0.01 0.01 -0.01 -0.04 7.38 7.34 3absA1 PHE 8 HZ 0.00 0.02 -0.01 -0.04 7.32 7.30 3absA1 GLY 9 H 0.07 0.06 -0.34 -0.55 8.43 7.68 3absA1 GLY 9 HA2 0.05 0.01 0.23 -0.51 4.01 3.78 3absA1 GLY 9 HA3 0.07 0.16 0.49 -0.51 4.01 4.23 3absA1 ASN 10 H 0.14 0.38 -0.58 -0.55 8.53 7.93 3absA1 ASN 10 HA -0.03 0.14 0.77 -0.75 4.76 4.88 3absA1 ASN 10 HB2 0.10 0.06 0.05 -0.04 2.88 3.05 3absA1 ASN 10 HB3 -0.23 0.02 -0.01 -0.04 2.79 2.52 3absA1 ASN 10 HD21 0.07 -0.01 -0.00 -0.04 7.03 7.05 3absA1 ASN 10 HD22 0.15 -0.04 0.00 -0.04 7.74 7.81 3absA1 VAL 11 H -0.11 0.16 0.17 -0.55 8.24 7.91 3absA1 VAL 11 HA 0.02 0.16 0.75 -0.75 4.13 4.31 3absA1 VAL 11 HB -0.09 -0.01 0.12 -0.04 2.12 2.10 3absA1 VAL 11 HG13 -0.03 -0.00 -0.19 -0.04 0.97 0.71 3absA1 VAL 11 HG23 -0.02 0.01 -0.05 -0.04 0.95 0.86 3absA1 TYR 12 H 0.15 0.80 0.34 -0.55 8.29 9.03 3absA1 TYR 12 HA -0.18 0.13 0.95 -0.75 4.56 4.71 3absA1 TYR 12 HB2 0.02 -0.00 0.15 -0.04 3.06 3.18 3absA1 TYR 12 HB3 -0.20 0.02 -0.01 -0.04 2.98 2.75 3absA1 TYR 12 HD2 -0.03 0.04 -0.06 -0.04 7.15 7.06 3absA1 TYR 12 HE2 0.04 0.03 -0.07 -0.04 6.85 6.81 3absA1 GLN 13 H -0.25 0.18 0.09 -0.55 8.47 7.94 3absA1 GLN 13 HA -0.08 0.14 0.68 -0.75 4.36 4.34 3absA1 GLN 13 HB2 -0.09 -0.04 -0.02 -0.04 2.15 1.97 3absA1 GLN 13 HB3 -0.13 -0.02 0.05 -0.04 2.02 1.88 3absA1 GLN 13 HG2 -0.04 -0.03 -0.09 -0.04 2.40 2.20 3absA1 GLN 13 HG3 -0.02 0.12 -0.15 -0.04 2.39 2.30 3absA1 GLN 13 HE21 0.03 -0.06 -0.09 -0.04 6.97 6.81 3absA1 GLN 13 HE22 0.04 0.16 -0.05 -0.04 7.69 7.80 3absA1 PHE 14 H 0.11 0.55 0.31 -0.55 8.34 8.76 3absA1 PHE 14 HA 0.04 0.09 0.85 -0.75 4.62 4.84 3absA1 PHE 14 HB2 0.03 0.16 0.09 -0.04 3.15 3.39 3absA1 PHE 14 HB3 0.03 -0.14 0.04 -0.04 3.06 2.95 3absA1 PHE 14 HD2 0.05 0.06 -0.10 -0.04 7.28 7.25 3absA1 PHE 14 HE2 0.06 -0.03 -0.20 -0.04 7.38 7.17 3absA1 PHE 14 HZ 0.04 0.01 -0.11 -0.04 7.32 7.22 3absA1 LYS 15 H 0.17 0.08 0.16 -0.55 8.42 8.27 3absA1 LYS 15 HA 0.06 0.16 0.42 -0.75 4.32 4.21 3absA1 LYS 15 HB2 0.06 0.00 0.10 -0.04 1.87 1.99 3absA1 LYS 15 HB3 0.06 -0.03 0.05 -0.04 1.79 1.82 3absA1 LYS 15 HG2 0.03 0.00 0.01 -0.04 1.46 1.46 3absA1 LYS 15 HG3 0.04 0.02 0.04 -0.04 1.46 1.52 3absA1 LYS 15 HD2 0.03 0.03 -0.05 -0.04 1.69 1.66 3absA1 LYS 15 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.63 3absA1 LYS 15 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 3absA1 LYS 15 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 3absA1 ASP 16 H 0.10 0.06 0.10 -0.55 8.40 8.12 3absA1 ASP 16 HA 0.05 0.28 0.53 -0.75 4.63 4.73 3absA1 ASP 16 HB2 0.03 -0.09 0.17 -0.04 2.71 2.77 3absA1 ASP 16 HB3 0.03 0.22 0.01 -0.04 2.70 2.93 3absA1 VAL 17 H 0.02 0.27 0.13 -0.55 8.24 8.11 3absA1 VAL 17 HA -0.01 0.12 0.42 -0.75 4.13 3.91 3absA1 VAL 17 HB 0.01 0.01 0.15 -0.04 2.12 2.26 3absA1 VAL 17 HG13 -0.00 0.02 -0.11 -0.04 0.97 0.84 3absA1 VAL 17 HG23 0.01 0.07 0.02 -0.04 0.95 1.01 3absA1 LYS 18 H 0.01 0.16 -0.07 -0.55 8.42 7.98 3absA1 LYS 18 HA 0.01 0.03 0.33 -0.75 4.32 3.93 3absA1 LYS 18 HB2 0.02 0.08 0.07 -0.04 1.87 1.99 3absA1 LYS 18 HB3 0.03 -0.02 0.01 -0.04 1.79 1.77 3absA1 LYS 18 HG2 0.03 0.16 -0.18 -0.04 1.46 1.43 3absA1 LYS 18 HG3 0.02 -0.16 0.03 -0.04 1.46 1.31 3absA1 LYS 18 HD2 0.05 -0.02 -0.23 -0.04 1.69 1.45 3absA1 LYS 18 HD3 0.02 -0.01 0.03 -0.04 1.68 1.69 3absA1 LYS 18 HE2 0.03 -0.11 -0.01 -0.04 2.99 2.87 3absA1 LYS 18 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 3absA1 GLU 19 H 0.03 0.06 -0.40 -0.55 8.60 7.75 3absA1 GLU 19 HA 0.04 0.14 0.55 -0.75 4.29 4.27 3absA1 GLU 19 HB2 0.08 -0.01 0.11 -0.04 2.09 2.23 3absA1 GLU 19 HB3 0.12 0.01 0.14 -0.04 1.99 2.22 3absA1 GLU 19 HG2 0.21 0.02 -0.08 -0.04 2.34 2.45 3absA1 GLU 19 HG3 0.12 0.09 0.08 -0.04 2.34 2.58 3absA1 VAL 20 H -0.05 0.41 -0.02 -0.55 8.24 8.02 3absA1 VAL 20 HA -0.49 0.02 0.43 -0.75 4.13 3.34 3absA1 VAL 20 HB -0.12 0.09 0.16 -0.04 2.12 2.21 3absA1 VAL 20 HG13 -0.25 0.00 -0.12 -0.04 0.97 0.56 3absA1 VAL 20 HG23 -0.27 0.05 -0.01 -0.04 0.95 0.68 3absA1 LEU 21 H -0.05 0.64 -0.07 -0.55 8.37 8.34 3absA1 LEU 21 HA -0.04 0.08 0.36 -0.75 4.35 4.00 3absA1 LEU 21 HB2 -0.01 0.09 0.08 -0.04 1.64 1.76 3absA1 LEU 21 HB3 -0.01 -0.14 -0.05 -0.04 1.64 1.40 3absA1 LEU 21 HG -0.02 0.08 -0.04 -0.04 1.64 1.63 3absA1 LEU 21 HD13 0.00 -0.03 -0.09 -0.04 0.93 0.77 3absA1 LEU 21 HD23 0.00 0.00 -0.05 -0.04 0.89 0.80 3absA1 ALA 22 H -0.02 0.37 -0.36 -0.55 8.40 7.84 3absA1 ALA 22 HA 0.01 -0.17 0.50 -0.75 4.34 3.93 3absA1 ALA 22 HB3 0.02 0.02 0.16 -0.04 1.41 1.57 3absA1 LYS 23 H -0.03 0.56 0.00 -0.55 8.42 8.40 3absA1 LYS 23 HA 0.03 -0.05 0.39 -0.75 4.32 3.94 3absA1 LYS 23 HB2 -0.02 0.08 0.08 -0.04 1.87 1.96 3absA1 LYS 23 HB3 0.11 -0.14 0.00 -0.04 1.79 1.72 3absA1 LYS 23 HG2 0.10 -0.03 -0.42 -0.04 1.46 1.06 3absA1 LYS 23 HG3 0.09 0.16 0.02 -0.04 1.46 1.68 3absA1 LYS 23 HD2 0.41 -0.02 -0.06 -0.04 1.69 1.98 3absA1 LYS 23 HD3 0.33 -0.15 -0.05 -0.04 1.68 1.76 3absA1 LYS 23 HE2 0.12 0.15 -0.12 -0.04 2.99 3.10 3absA1 LYS 23 HE3 0.14 0.03 -0.04 -0.04 2.99 3.07 3absA1 ALA 24 H -0.06 0.32 -0.39 -0.55 8.40 7.73 3absA1 ALA 24 HA -0.04 0.14 0.53 -0.75 4.34 4.22 3absA1 ALA 24 HB3 -0.07 0.01 -0.13 -0.04 1.41 1.19 3absA1 ASN 25 H -0.01 0.19 -0.39 -0.55 8.53 7.78 3absA1 ASN 25 HA 0.01 0.01 0.48 -0.75 4.76 4.51 3absA1 ASN 25 HB2 0.02 0.26 0.13 -0.04 2.88 3.24 3absA1 ASN 25 HB3 0.02 0.08 -0.06 -0.04 2.79 2.80 3absA1 ASN 25 HD21 0.02 -0.35 0.05 -0.04 7.03 6.71 3absA1 ASN 25 HD22 0.02 -0.02 0.09 -0.04 7.74 7.79 3absA1 GLU 26 H 0.01 0.10 0.16 -0.55 8.60 8.34 3absA1 GLU 26 HA 0.01 0.08 0.60 -0.75 4.29 4.23 3absA1 GLU 26 HB2 0.02 -0.06 0.06 -0.04 2.09 2.07 3absA1 GLU 26 HB3 0.02 -0.05 0.05 -0.04 1.99 1.97 3absA1 GLU 26 HG2 0.01 0.14 0.12 -0.04 2.34 2.56 3absA1 GLU 26 HG3 0.01 -0.04 0.06 -0.04 2.34 2.33 3absA1 LEU 27 H 0.02 0.09 0.11 -0.55 8.37 8.04 3absA1 LEU 27 HA 0.02 0.04 0.33 -0.75 4.35 4.00 3absA1 LEU 27 HB2 0.02 0.05 0.11 -0.04 1.64 1.77 3absA1 LEU 27 HB3 0.02 -0.05 0.10 -0.04 1.64 1.67 3absA1 LEU 27 HG 0.01 -0.07 -0.24 -0.04 1.64 1.29 3absA1 LEU 27 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 3absA1 LEU 27 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.79 3absA1 ARG 28 H 0.03 0.24 0.25 -0.55 8.46 8.43 3absA1 ARG 28 HA 0.05 0.07 0.52 -0.75 4.34 4.23 3absA1 ARG 28 HB2 0.08 -0.01 0.24 -0.04 1.90 2.17 3absA1 ARG 28 HB3 0.06 0.20 0.04 -0.04 1.80 2.06 3absA1 ARG 28 HG2 0.05 0.07 0.12 -0.04 1.67 1.87 3absA1 ARG 28 HG3 0.07 -0.27 0.04 -0.04 1.67 1.47 3absA1 ARG 28 HD2 0.05 -0.17 0.03 -0.04 3.22 3.09 3absA1 ARG 28 HD3 0.06 0.03 0.03 -0.04 3.22 3.31 3absA1 SER 29 H 0.08 0.08 0.11 -0.55 8.46 8.18 3absA1 SER 29 HA 0.01 0.09 0.38 -0.75 4.49 4.22 3absA1 SER 29 HB2 0.04 0.12 0.04 -0.04 3.95 4.10 3absA1 SER 29 HB3 0.04 -0.06 0.09 -0.04 3.93 3.97 3absA1 GLY 30 H 0.11 0.22 -0.17 -0.55 8.43 8.05 3absA1 GLY 30 HA2 0.20 0.34 0.65 -0.51 4.01 4.68 3absA1 GLY 30 HA3 0.20 -0.01 0.42 -0.51 4.01 4.11 3absA1 ASP 31 H 0.07 0.17 -0.12 -0.55 8.40 7.97 3absA1 ASP 31 HA 0.05 0.05 0.51 -0.75 4.63 4.49 3absA1 ASP 31 HB2 0.04 0.09 0.14 -0.04 2.71 2.94 3absA1 ASP 31 HB3 0.04 0.06 -0.06 -0.04 2.70 2.70 3absA1 VAL 32 H 0.04 0.29 -0.18 -0.55 8.24 7.84 3absA1 VAL 32 HA 0.03 0.05 0.53 -0.75 4.13 3.98 3absA1 VAL 32 HB 0.01 0.09 0.13 -0.04 2.12 2.31 3absA1 VAL 32 HG13 0.00 0.02 -0.08 -0.04 0.97 0.87 3absA1 VAL 32 HG23 0.01 0.03 0.01 -0.04 0.95 0.95 3absA1 LEU 33 H 0.04 0.42 -0.10 -0.55 8.37 8.19 3absA1 LEU 33 HA 0.02 0.07 0.49 -0.75 4.35 4.18 3absA1 LEU 33 HB2 0.03 0.04 0.19 -0.04 1.64 1.85 3absA1 LEU 33 HB3 0.09 0.06 0.26 -0.04 1.64 2.00 3absA1 LEU 33 HG 0.08 -0.01 -0.21 -0.04 1.64 1.46 3absA1 LEU 33 HD13 0.02 -0.00 0.04 -0.04 0.93 0.95 3absA1 LEU 33 HD23 0.07 -0.03 -0.04 -0.04 0.89 0.86 3absA1 ALA 34 H 0.06 0.27 -0.29 -0.55 8.40 7.89 3absA1 ALA 34 HA 0.03 0.11 0.54 -0.75 4.34 4.27 3absA1 ALA 34 HB3 0.03 -0.04 0.05 -0.04 1.41 1.41 3absA1 GLY 35 H 0.03 0.23 -0.66 -0.55 8.43 7.48 3absA1 GLY 35 HA2 0.03 0.07 0.29 -0.51 4.01 3.89 3absA1 GLY 35 HA3 0.02 0.06 0.40 -0.51 4.01 3.98 3absA1 VAL 36 H 0.03 0.34 -0.08 -0.55 8.24 7.98 3absA1 VAL 36 HA 0.04 0.25 0.80 -0.75 4.13 4.47 3absA1 VAL 36 HB 0.04 -0.03 0.04 -0.04 2.12 2.12 3absA1 VAL 36 HG13 0.03 0.06 -0.33 -0.04 0.97 0.69 3absA1 VAL 36 HG23 0.03 -0.04 -0.18 -0.04 0.95 0.72 3absA1 ALA 37 H 0.04 0.10 -0.13 -0.55 8.40 7.87 3absA1 ALA 37 HA 0.04 0.11 0.28 -0.75 4.34 4.02 3absA1 ALA 37 HB3 0.03 -0.05 -0.14 -0.04 1.41 1.21 3absA1 ALA 38 H 0.05 0.13 0.11 -0.55 8.40 8.14 3absA1 ALA 38 HA 0.10 0.11 0.55 -0.75 4.34 4.34 3absA1 ALA 38 HB3 0.07 0.01 0.10 -0.04 1.41 1.55 3absA1 ALA 39 H 0.09 0.10 0.16 -0.55 8.40 8.20 3absA1 ALA 39 HA 0.04 0.17 0.52 -0.75 4.34 4.32 3absA1 ALA 39 HB3 0.05 0.01 0.09 -0.04 1.41 1.52 3absA1 SER 40 H 0.07 0.08 0.00 -0.55 8.46 8.07 3absA1 SER 40 HA 0.04 0.25 0.60 -0.75 4.49 4.63 3absA1 SER 40 HB2 0.05 -0.03 0.18 -0.04 3.95 4.11 3absA1 SER 40 HB3 0.06 0.21 -0.18 -0.04 3.93 3.97 3absA1 SER 41 H 0.03 0.23 0.16 -0.55 8.46 8.34 3absA1 SER 41 HA 0.02 0.16 0.54 -0.75 4.49 4.46 3absA1 SER 41 HB2 0.03 0.01 0.11 -0.04 3.95 4.06 3absA1 SER 41 HB3 0.02 0.07 0.07 -0.04 3.93 4.05 3absA1 GLN 42 H 0.05 0.08 -0.10 -0.55 8.47 7.96 3absA1 GLN 42 HA 0.00 0.14 0.48 -0.75 4.36 4.23 3absA1 GLN 42 HB2 0.14 -0.06 0.06 -0.04 2.15 2.25 3absA1 GLN 42 HB3 0.08 0.09 -0.06 -0.04 2.02 2.09 3absA1 GLN 42 HG2 0.20 0.10 -0.00 -0.04 2.40 2.65 3absA1 GLN 42 HG3 0.15 0.03 0.00 -0.04 2.39 2.53 3absA1 GLN 42 HE21 0.01 0.02 0.02 -0.04 6.97 6.98 3absA1 GLN 42 HE22 0.01 0.06 0.00 -0.04 7.69 7.72 3absA1 GLU 43 H 0.07 0.02 -0.21 -0.55 8.60 7.92 3absA1 GLU 43 HA -0.12 0.12 0.43 -0.75 4.29 3.96 3absA1 GLU 43 HB2 0.22 -0.01 0.10 -0.04 2.09 2.36 3absA1 GLU 43 HB3 0.13 -0.08 0.11 -0.04 1.99 2.11 3absA1 GLU 43 HG2 0.37 0.06 -0.04 -0.04 2.34 2.69 3absA1 GLU 43 HG3 0.28 0.05 0.03 -0.04 2.34 2.67 3absA1 ARG 44 H 0.03 0.30 -0.23 -0.55 8.46 8.01 3absA1 ARG 44 HA 0.03 0.32 0.48 -0.75 4.34 4.41 3absA1 ARG 44 HB2 0.03 -0.03 0.15 -0.04 1.90 2.01 3absA1 ARG 44 HB3 0.01 0.00 0.20 -0.04 1.80 1.97 3absA1 ARG 44 HG2 -0.00 -0.04 -0.22 -0.04 1.67 1.37 3absA1 ARG 44 HG3 0.00 0.24 -0.03 -0.04 1.67 1.84 3absA1 ARG 44 HD2 0.01 -0.14 0.03 -0.04 3.22 3.08 3absA1 ARG 44 HD3 0.01 -0.04 -0.06 -0.04 3.22 3.09 3absA1 VAL 45 H -0.03 0.40 -0.17 -0.55 8.24 7.89 3absA1 VAL 45 HA -0.03 0.09 0.43 -0.75 4.13 3.87 3absA1 VAL 45 HB -0.06 0.05 0.16 -0.04 2.12 2.23 3absA1 VAL 45 HG13 -0.05 -0.01 -0.11 -0.04 0.97 0.76 3absA1 VAL 45 HG23 -0.00 0.05 0.06 -0.04 0.95 1.02 3absA1 ALA 46 H -0.17 0.52 -0.11 -0.55 8.40 8.09 3absA1 ALA 46 HA -0.07 -0.00 0.39 -0.75 4.34 3.90 3absA1 ALA 46 HB3 -0.24 0.02 0.05 -0.04 1.41 1.19 3absA1 ALA 47 H 0.05 0.59 -0.28 -0.55 8.40 8.22 3absA1 ALA 47 HA -0.56 -0.02 0.45 -0.75 4.34 3.45 3absA1 ALA 47 HB3 -0.24 0.08 -0.05 -0.04 1.41 1.16 3absA1 LYS 48 H -0.06 0.43 -0.21 -0.55 8.42 8.03 3absA1 LYS 48 HA -0.06 0.04 0.46 -0.75 4.32 4.01 3absA1 LYS 48 HB2 -0.04 0.09 0.22 -0.04 1.87 2.10 3absA1 LYS 48 HB3 -0.03 -0.06 0.01 -0.04 1.79 1.67 3absA1 LYS 48 HG2 -0.03 0.08 0.05 -0.04 1.46 1.51 3absA1 LYS 48 HG3 -0.03 0.20 0.11 -0.04 1.46 1.69 3absA1 LYS 48 HD2 -0.02 -0.13 0.01 -0.04 1.69 1.51 3absA1 LYS 48 HD3 -0.02 -0.00 0.03 -0.04 1.68 1.65 3absA1 LYS 48 HE2 -0.01 -0.02 -0.11 -0.04 2.99 2.81 3absA1 LYS 48 HE3 -0.01 -0.17 -0.04 -0.04 2.99 2.73 3absA1 GLN 49 H -0.04 0.52 -0.16 -0.55 8.47 8.24 3absA1 GLN 49 HA -0.03 0.03 0.44 -0.75 4.36 4.05 3absA1 GLN 49 HB2 -0.04 0.03 0.08 -0.04 2.15 2.18 3absA1 GLN 49 HB3 -0.01 0.08 0.08 -0.04 2.02 2.12 3absA1 GLN 49 HG2 -0.01 -0.01 -0.10 -0.04 2.40 2.24 3absA1 GLN 49 HG3 -0.03 -0.02 0.02 -0.04 2.39 2.32 3absA1 GLN 49 HE21 -0.04 -0.01 0.01 -0.04 6.97 6.90 3absA1 GLN 49 HE22 -0.03 0.00 -0.01 -0.04 7.69 7.62 3absA1 VAL 50 H -0.03 0.60 -0.10 -0.55 8.24 8.16 3absA1 VAL 50 HA 0.01 0.04 0.39 -0.75 4.13 3.81 3absA1 VAL 50 HB -0.16 0.05 0.07 -0.04 2.12 2.04 3absA1 VAL 50 HG13 -0.00 0.03 -0.19 -0.04 0.97 0.76 3absA1 VAL 50 HG23 0.20 0.05 -0.25 -0.04 0.95 0.91 3absA1 LEU 51 H -0.09 0.58 -0.26 -0.55 8.37 8.05 3absA1 LEU 51 HA -0.04 -0.03 0.36 -0.75 4.35 3.89 3absA1 LEU 51 HB2 -0.09 0.04 0.02 -0.04 1.64 1.57 3absA1 LEU 51 HB3 -0.05 0.16 0.11 -0.04 1.64 1.82 3absA1 LEU 51 HG -0.01 0.03 -0.22 -0.04 1.64 1.41 3absA1 LEU 51 HD13 -0.02 -0.05 -0.04 -0.04 0.93 0.79 3absA1 LEU 51 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 3absA1 SER 52 H -0.02 0.55 -0.19 -0.55 8.46 8.25 3absA1 SER 52 HA 0.01 -0.05 0.36 -0.75 4.49 4.06 3absA1 SER 52 HB2 0.00 -0.14 0.10 -0.04 3.95 3.86 3absA1 SER 52 HB3 -0.01 0.15 0.12 -0.04 3.93 4.16 3absA1 GLU 53 H -0.00 0.40 -0.38 -0.55 8.60 8.08 3absA1 GLU 53 HA 0.01 0.00 0.66 -0.75 4.29 4.21 3absA1 GLU 53 HB2 0.01 0.14 0.14 -0.04 2.09 2.34 3absA1 GLU 53 HB3 0.01 -0.09 0.10 -0.04 1.99 1.97 3absA1 GLU 53 HG2 -0.00 0.09 0.01 -0.04 2.34 2.40 3absA1 GLU 53 HG3 0.00 -0.06 0.01 -0.04 2.34 2.25 3absA1 MET 54 H 0.01 0.30 -0.21 -0.55 8.47 8.03 3absA1 MET 54 HA 0.02 -0.00 0.62 -0.75 4.52 4.40 3absA1 MET 54 HB2 0.01 0.16 0.14 -0.04 2.15 2.42 3absA1 MET 54 HB3 0.02 -0.05 0.03 -0.04 2.03 2.00 3absA1 MET 54 HG2 0.02 -0.06 0.05 -0.04 2.63 2.59 3absA1 MET 54 HG3 0.00 0.29 0.03 -0.04 2.56 2.84 3absA1 MET 54 HE3 -0.03 -0.02 -0.09 -0.04 2.10 1.92 3absA1 THR 55 H 0.03 0.03 0.19 -0.55 8.28 7.97 3absA1 THR 55 HA 0.06 0.32 0.68 -0.75 4.39 4.70 3absA1 THR 55 HB 0.03 0.22 0.16 -0.04 4.32 4.69 3absA1 THR 55 HG23 0.04 0.02 -0.05 -0.04 1.22 1.19 3absA1 VAL 56 H 0.05 0.65 0.19 -0.55 8.24 8.58 3absA1 VAL 56 HA 0.04 0.00 0.49 -0.75 4.13 3.91 3absA1 VAL 56 HB -0.10 0.07 0.12 -0.04 2.12 2.17 3absA1 VAL 56 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 3absA1 VAL 56 HG23 0.02 0.05 -0.03 -0.04 0.95 0.95 3absA1 ALA 57 H -0.01 0.58 0.07 -0.55 8.40 8.49 3absA1 ALA 57 HA 0.20 0.05 0.44 -0.75 4.34 4.28 3absA1 ALA 57 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 3absA1 ASP 58 H 0.04 0.12 -0.28 -0.55 8.40 7.73 3absA1 ASP 58 HA 0.03 0.07 0.35 -0.75 4.63 4.32 3absA1 ASP 58 HB2 0.03 0.22 0.08 -0.04 2.71 3.00 3absA1 ASP 58 HB3 0.02 -0.01 -0.01 -0.04 2.70 2.67 3absA1 ILE 59 H 0.04 0.33 -0.47 -0.55 8.25 7.60 3absA1 ILE 59 HA 0.02 0.11 0.54 -0.75 4.18 4.09 3absA1 ILE 59 HB 0.03 0.08 -0.01 -0.04 1.89 1.95 3absA1 ILE 59 HG12 0.02 -0.06 -0.24 -0.04 1.49 1.17 3absA1 ILE 59 HG13 0.03 0.32 -0.07 -0.04 1.21 1.44 3absA1 ILE 59 HG23 0.02 -0.03 -0.27 -0.04 0.93 0.60 3absA1 ILE 59 HD13 0.02 0.00 -0.09 -0.04 0.88 0.77 3absA1 ARG 60 H 0.06 0.66 0.06 -0.55 8.46 8.69 3absA1 ARG 60 HA -0.00 -0.08 0.47 -0.75 4.34 3.98 3absA1 ARG 60 HB2 0.14 0.08 0.09 -0.04 1.90 2.16 3absA1 ARG 60 HB3 0.10 0.04 0.08 -0.04 1.80 1.98 3absA1 ARG 60 HG2 -0.11 -0.10 0.03 -0.04 1.67 1.44 3absA1 ARG 60 HG3 -0.21 0.10 -0.06 -0.04 1.67 1.47 3absA1 ARG 60 HD2 -0.69 0.00 -0.09 -0.04 3.22 2.40 3absA1 ARG 60 HD3 -0.18 0.00 -0.38 -0.04 3.22 2.62 3absA1 ASN 61 H 0.02 0.52 -0.23 -0.55 8.53 8.30 3absA1 ASN 61 HA -0.04 0.08 0.54 -0.75 4.76 4.59 3absA1 ASN 61 HB2 0.01 0.11 0.03 -0.04 2.88 2.99 3absA1 ASN 61 HB3 -0.01 -0.07 0.13 -0.04 2.79 2.80 3absA1 ASN 61 HD21 0.08 -0.06 -0.01 -0.04 7.03 7.00 3absA1 ASN 61 HD22 0.04 -0.00 -0.06 -0.04 7.74 7.68 3absA1 ASN 62 H 0.00 0.18 -0.83 -0.55 8.53 7.33 3absA1 ASN 62 HA -0.01 0.17 0.77 -0.75 4.76 4.94 3absA1 ASN 62 HB2 0.01 0.15 0.18 -0.04 2.88 3.17 3absA1 ASN 62 HB3 0.00 -0.18 0.15 -0.04 2.79 2.71 3absA1 ASN 62 HD21 0.01 -0.07 -0.06 -0.04 7.03 6.87 3absA1 ASN 62 HD22 0.01 0.78 0.09 -0.04 7.74 8.59 3absA1 PRO 63 HA -0.01 0.03 0.51 -0.51 4.44 4.45 3absA1 PRO 63 HB2 -0.03 -0.03 -0.02 -0.04 2.28 2.16 3absA1 PRO 63 HB3 -0.02 0.04 0.10 -0.04 2.02 2.10 3absA1 PRO 63 HG2 -0.01 -0.06 -0.11 -0.04 2.03 1.80 3absA1 PRO 63 HG3 0.01 0.06 0.02 -0.04 2.03 2.08 3absA1 PRO 63 HD2 -0.01 0.12 -0.13 -0.04 3.68 3.61 3absA1 PRO 63 HD3 -0.01 0.31 -0.22 -0.04 3.65 3.68 3absA1 VAL 64 H -0.02 0.05 0.12 -0.55 8.24 7.85 3absA1 VAL 64 HA -0.01 0.10 0.19 -0.75 4.13 3.66 3absA1 VAL 64 HB 0.02 0.08 0.02 -0.04 2.12 2.20 3absA1 VAL 64 HG13 0.00 -0.02 0.03 -0.04 0.97 0.95 3absA1 VAL 64 HG23 -0.01 -0.02 -0.04 -0.04 0.95 0.84 3absA1 ILE 65 H -0.07 0.08 -0.21 -0.55 8.25 7.50 3absA1 ILE 65 HA -0.18 0.20 0.78 -0.75 4.18 4.22 3absA1 ILE 65 HB -0.20 -0.08 0.02 -0.04 1.89 1.59 3absA1 ILE 65 HG12 -0.39 0.08 -0.16 -0.04 1.49 0.97 3absA1 ILE 65 HG13 -0.08 -0.11 -0.53 -0.04 1.21 0.45 3absA1 ILE 65 HG23 -0.58 0.01 -0.06 -0.04 0.93 0.25 3absA1 ILE 65 HD13 -0.03 -0.02 -0.05 -0.04 0.88 0.73 3absA1 ALA 66 H -0.13 0.13 0.04 -0.55 8.40 7.89 3absA1 ALA 66 HA -0.02 0.17 0.23 -0.75 4.34 3.96 3absA1 ALA 66 HB3 -0.04 0.02 0.08 -0.04 1.41 1.43 3absA1 TYR 67 H 0.10 0.23 0.15 -0.55 8.29 8.22 3absA1 TYR 67 HA -0.08 0.06 0.37 -0.75 4.56 4.16 3absA1 TYR 67 HB2 -0.06 0.09 0.13 -0.04 3.06 3.18 3absA1 TYR 67 HB3 -0.06 -0.04 0.13 -0.04 2.98 2.98 3absA1 TYR 67 HD2 -0.06 -0.00 -0.14 -0.04 7.15 6.91 3absA1 TYR 67 HE2 -0.06 0.05 -0.02 -0.04 6.85 6.78 3absA1 GLU 68 H 0.09 0.09 -0.13 -0.55 8.60 8.10 3absA1 GLU 68 HA -0.02 0.14 0.36 -0.75 4.29 4.02 3absA1 GLU 68 HB2 0.02 0.05 0.07 -0.04 2.09 2.18 3absA1 GLU 68 HB3 0.09 0.02 0.06 -0.04 1.99 2.12 3absA1 GLU 68 HG2 -0.00 -0.13 -0.05 -0.04 2.34 2.11 3absA1 GLU 68 HG3 -0.01 0.04 -0.13 -0.04 2.34 2.20 3absA1 ASP 69 H -0.09 0.27 -0.50 -0.55 8.40 7.53 3absA1 ASP 69 HA -0.08 0.21 0.70 -0.75 4.63 4.70 3absA1 ASP 69 HB2 -0.16 0.01 -0.01 -0.04 2.71 2.50 3absA1 ASP 69 HB3 -0.15 -0.02 0.10 -0.04 2.70 2.59 3absA1 ASP 70 H -0.17 0.46 -0.20 -0.55 8.40 7.95 3absA1 ASP 70 HA -0.14 0.05 0.99 -0.75 4.63 4.78 3absA1 ASP 70 HB2 -0.22 0.08 -0.26 -0.04 2.71 2.27 3absA1 ASP 70 HB3 -0.16 0.11 0.04 -0.04 2.70 2.64 3absA1 CYS 71 H -0.11 0.15 0.17 -0.55 8.50 8.16 3absA1 CYS 71 HA -0.19 0.22 0.54 -0.75 4.58 4.39 3absA1 CYS 71 HB2 -0.10 0.08 0.10 -0.04 2.97 3.01 3absA1 CYS 71 HB3 -0.09 0.08 0.11 -0.04 2.97 3.02 3absA1 VAL 72 H -0.11 -0.05 -0.13 -0.55 8.24 7.40 3absA1 VAL 72 HA -0.10 0.19 0.49 -0.75 4.13 3.95 3absA1 VAL 72 HB -0.09 -0.05 -0.07 -0.04 2.12 1.87 3absA1 VAL 72 HG13 -0.07 0.02 -0.15 -0.04 0.97 0.73 3absA1 VAL 72 HG23 -0.08 -0.01 -0.24 -0.04 0.95 0.58 3absA1 THR 73 H -0.13 0.01 -0.23 -0.55 8.28 7.37 3absA1 THR 73 HA -0.08 0.04 0.47 -0.75 4.39 4.07 3absA1 THR 73 HB -0.16 0.18 0.06 -0.04 4.32 4.37 3absA1 THR 73 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.10 3absA1 ARG 74 H -0.29 0.35 -0.16 -0.55 8.46 7.81 3absA1 ARG 74 HA -0.45 0.03 0.43 -0.75 4.34 3.60 3absA1 ARG 74 HB2 -0.31 0.02 0.18 -0.04 1.90 1.74 3absA1 ARG 74 HB3 -0.35 0.01 0.01 -0.04 1.80 1.43 3absA1 ARG 74 HG2 -2.15 -0.09 0.04 -0.04 1.67 -0.57 3absA1 ARG 74 HG3 -0.64 0.30 0.16 -0.04 1.67 1.45 3absA1 ARG 74 HD2 -0.35 -0.01 -0.01 -0.04 3.22 2.81 3absA1 ARG 74 HD3 -0.44 -0.01 -0.05 -0.04 3.22 2.68 3absA1 LEU 75 H -0.17 0.37 -0.23 -0.55 8.37 7.80 3absA1 LEU 75 HA -0.20 0.05 0.40 -0.75 4.35 3.85 3absA1 LEU 75 HB2 -0.17 0.08 0.20 -0.04 1.64 1.70 3absA1 LEU 75 HB3 -0.14 0.07 0.14 -0.04 1.64 1.66 3absA1 LEU 75 HG -0.22 -0.11 0.01 -0.04 1.64 1.28 3absA1 LEU 75 HD13 -0.19 0.01 -0.10 -0.04 0.93 0.61 3absA1 LEU 75 HD23 -0.91 0.00 0.03 -0.04 0.89 -0.02 3absA1 ILE 76 H -0.09 0.44 -0.19 -0.55 8.25 7.86 3absA1 ILE 76 HA -0.04 0.16 0.42 -0.75 4.18 3.95 3absA1 ILE 76 HB -0.05 0.04 0.21 -0.04 1.89 2.05 3absA1 ILE 76 HG12 -0.03 -0.02 -0.06 -0.04 1.49 1.34 3absA1 ILE 76 HG13 -0.06 0.09 -0.07 -0.04 1.21 1.13 3absA1 ILE 76 HG23 -0.03 -0.02 -0.02 -0.04 0.93 0.82 3absA1 ILE 76 HD13 -0.05 -0.03 0.01 -0.04 0.88 0.77 3absA1 GLN 77 H -0.01 0.57 -0.01 -0.55 8.47 8.47 3absA1 GLN 77 HA -0.04 0.04 0.40 -0.75 4.36 4.01 3absA1 GLN 77 HB2 0.22 0.03 0.15 -0.04 2.15 2.50 3absA1 GLN 77 HB3 0.03 -0.02 0.04 -0.04 2.02 2.02 3absA1 GLN 77 HG2 0.03 0.03 0.13 -0.04 2.40 2.55 3absA1 GLN 77 HG3 0.16 -0.11 0.03 -0.04 2.39 2.43 3absA1 GLN 77 HE21 -0.04 0.16 0.12 -0.04 6.97 7.16 3absA1 GLN 77 HE22 -0.02 -0.16 0.06 -0.04 7.69 7.54 3absA1 ASP 78 H 0.01 0.50 -0.16 -0.55 8.40 8.20 3absA1 ASP 78 HA 0.00 0.06 0.52 -0.75 4.63 4.45 3absA1 ASP 78 HB2 -0.01 0.10 0.09 -0.04 2.71 2.84 3absA1 ASP 78 HB3 0.01 -0.05 0.11 -0.04 2.70 2.73 3absA1 ASP 79 H -0.02 0.25 -0.42 -0.55 8.40 7.66 3absA1 ASP 79 HA 0.01 0.08 0.70 -0.75 4.63 4.66 3absA1 ASP 79 HB2 -0.01 0.12 0.14 -0.04 2.71 2.93 3absA1 ASP 79 HB3 0.01 -0.01 0.10 -0.04 2.70 2.76 3absA1 VAL 80 H -0.05 0.19 -0.38 -0.55 8.24 7.45 3absA1 VAL 80 HA -0.06 0.25 0.49 -0.75 4.13 4.06 3absA1 VAL 80 HB -0.12 0.02 0.10 -0.04 2.12 2.08 3absA1 VAL 80 HG13 -0.14 -0.06 -0.31 -0.04 0.97 0.42 3absA1 VAL 80 HG23 -0.10 0.04 -0.00 -0.04 0.95 0.84 3absA1 ASN 81 H -0.07 0.59 0.32 -0.55 8.53 8.82 3absA1 ASN 81 HA -0.02 0.05 0.77 -0.75 4.76 4.81 3absA1 ASN 81 HB2 -0.05 0.16 0.19 -0.04 2.88 3.14 3absA1 ASN 81 HB3 -0.17 0.00 0.08 -0.04 2.79 2.66 3absA1 ASN 81 HD21 0.18 -0.03 0.04 -0.04 7.03 7.17 3absA1 ASN 81 HD22 0.07 0.13 0.07 -0.04 7.74 7.97 3absA1 GLU 82 H -0.01 0.26 0.14 -0.55 8.60 8.44 3absA1 GLU 82 HA 0.04 0.11 0.29 -0.75 4.29 3.97 3absA1 GLU 82 HB2 0.01 -0.02 0.07 -0.04 2.09 2.11 3absA1 GLU 82 HB3 0.03 -0.03 0.06 -0.04 1.99 2.01 3absA1 GLU 82 HG2 -0.04 0.20 0.08 -0.04 2.34 2.53 3absA1 GLU 82 HG3 -0.04 -0.03 0.04 -0.04 2.34 2.27 3absA1 THR 83 H 0.03 0.12 -0.14 -0.55 8.28 7.74 3absA1 THR 83 HA 0.04 0.10 0.59 -0.75 4.39 4.38 3absA1 THR 83 HB 0.17 0.01 0.05 -0.04 4.32 4.50 3absA1 THR 83 HG23 0.15 0.02 -0.09 -0.04 1.22 1.26 3absA1 ALA 84 H -0.10 0.12 -0.23 -0.55 8.40 7.64 3absA1 ALA 84 HA -0.31 0.05 0.44 -0.75 4.34 3.77 3absA1 ALA 84 HB3 -0.88 0.08 0.01 -0.04 1.41 0.59 3absA1 TYR 85 H -0.02 0.40 -0.16 -0.55 8.29 7.97 3absA1 TYR 85 HA -0.22 0.13 0.49 -0.75 4.56 4.21 3absA1 TYR 85 HB2 -0.13 0.13 0.09 -0.04 3.06 3.10 3absA1 TYR 85 HB3 -0.11 -0.01 0.13 -0.04 2.98 2.95 3absA1 TYR 85 HD2 -0.10 0.21 -0.02 -0.04 7.15 7.20 3absA1 TYR 85 HE2 -0.06 -0.03 -0.09 -0.04 6.85 6.62 3absA1 ASN 86 H -0.03 0.46 -0.23 -0.55 8.53 8.18 3absA1 ASN 86 HA -0.31 -0.02 0.41 -0.75 4.76 4.09 3absA1 ASN 86 HB2 -0.02 0.10 0.19 -0.04 2.88 3.10 3absA1 ASN 86 HB3 -0.05 -0.05 0.04 -0.04 2.79 2.69 3absA1 ASN 86 HD21 0.04 -0.06 -0.01 -0.04 7.03 6.97 3absA1 ASN 86 HD22 0.02 -0.03 0.01 -0.04 7.74 7.70 3absA1 GLN 87 H -0.17 0.36 -0.35 -0.55 8.47 7.76 3absA1 GLN 87 HA -0.12 0.02 0.50 -0.75 4.36 4.01 3absA1 GLN 87 HB2 -0.20 0.23 0.11 -0.04 2.15 2.25 3absA1 GLN 87 HB3 -0.15 -0.05 0.01 -0.04 2.02 1.79 3absA1 GLN 87 HG2 0.02 -0.07 0.04 -0.04 2.40 2.35 3absA1 GLN 87 HG3 0.02 0.16 0.07 -0.04 2.39 2.61 3absA1 GLN 87 HE21 0.13 -0.02 -0.04 -0.04 6.97 7.00 3absA1 GLN 87 HE22 0.10 -0.03 -0.03 -0.04 7.69 7.69 3absA1 ILE 88 H -0.54 0.38 -0.30 -0.55 8.25 7.25 3absA1 ILE 88 HA -1.75 0.18 0.90 -0.75 4.18 2.75 3absA1 ILE 88 HB -1.21 -0.09 0.10 -0.04 1.89 0.64 3absA1 ILE 88 HG12 -0.50 0.23 0.13 -0.04 1.49 1.31 3absA1 ILE 88 HG13 -0.48 -0.04 -0.19 -0.04 1.21 0.46 3absA1 ILE 88 HG23 -1.55 0.01 -0.11 -0.04 0.93 -0.76 3absA1 ILE 88 HD13 -0.31 0.00 -0.15 -0.04 0.88 0.38 3absA1 LYS 89 H -0.54 0.35 -0.05 -0.55 8.42 7.63 3absA1 LYS 89 HA -0.43 -0.02 0.29 -0.75 4.32 3.41 3absA1 LYS 89 HB2 -0.44 -0.13 0.08 -0.04 1.87 1.34 3absA1 LYS 89 HB3 -1.34 0.19 0.07 -0.04 1.79 0.67 3absA1 LYS 89 HG2 -0.33 0.25 0.11 -0.04 1.46 1.45 3absA1 LYS 89 HG3 -0.19 -0.05 -0.11 -0.04 1.46 1.07 3absA1 LYS 89 HD2 -0.11 -0.07 -0.03 -0.04 1.69 1.45 3absA1 LYS 89 HD3 -0.24 0.00 -0.01 -0.04 1.68 1.39 3absA1 LYS 89 HE2 -0.10 0.12 0.06 -0.04 2.99 3.03 3absA1 LYS 89 HE3 -0.07 -0.03 -0.01 -0.04 2.99 2.84 3absA1 ASN 90 H -0.12 0.19 -0.34 -0.55 8.53 7.71 3absA1 ASN 90 HA 0.02 0.11 0.82 -0.75 4.76 4.95 3absA1 ASN 90 HB2 0.07 0.06 0.02 -0.04 2.88 2.99 3absA1 ASN 90 HB3 0.06 -0.01 0.13 -0.04 2.79 2.94 3absA1 ASN 90 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.94 3absA1 ASN 90 HD22 -0.00 0.06 -0.01 -0.04 7.74 7.74 3absA1 TRP 91 H 0.15 0.47 -0.23 -0.55 7.97 7.81 3absA1 TRP 91 HA -0.04 0.02 0.61 -0.75 4.62 4.46 3absA1 TRP 91 HB2 -0.08 0.15 0.15 -0.04 3.23 3.41 3absA1 TRP 91 HB3 -0.05 0.03 -0.01 -0.04 3.23 3.15 3absA1 TRP 91 HD1 -0.07 -0.13 -0.15 -0.04 7.22 6.82 3absA1 TRP 91 HE1 -0.08 0.04 0.05 -0.04 10.20 10.17 3absA1 TRP 91 HE3 -0.14 -0.04 -0.10 -0.04 7.59 7.27 3absA1 TRP 91 HZ2 -0.15 -0.01 -0.03 -0.04 7.44 7.22 3absA1 TRP 91 HZ3 -0.99 0.02 -0.04 -0.04 7.13 6.08 3absA1 TRP 91 HH2 -0.93 0.00 -0.04 -0.04 7.19 6.19 3absA1 SER 92 H 0.08 0.08 0.20 -0.55 8.46 8.27 3absA1 SER 92 HA 0.07 0.32 0.59 -0.75 4.49 4.72 3absA1 SER 92 HB2 0.03 0.34 0.23 -0.04 3.95 4.50 3absA1 SER 92 HB3 0.03 0.05 0.14 -0.04 3.93 4.11 3absA1 ILE 93 H 0.05 0.68 0.17 -0.55 8.25 8.60 3absA1 ILE 93 HA 0.10 0.01 0.41 -0.75 4.18 3.95 3absA1 ILE 93 HB 0.04 0.10 0.05 -0.04 1.89 2.03 3absA1 ILE 93 HG12 0.05 0.31 -0.07 -0.04 1.49 1.74 3absA1 ILE 93 HG13 0.04 -0.03 -0.09 -0.04 1.21 1.09 3absA1 ILE 93 HG23 0.06 -0.02 -0.26 -0.04 0.93 0.67 3absA1 ILE 93 HD13 0.07 -0.03 -0.18 -0.04 0.88 0.69 3absA1 SER 94 H 0.03 0.60 0.05 -0.55 8.46 8.60 3absA1 SER 94 HA 0.02 0.08 0.53 -0.75 4.49 4.37 3absA1 SER 94 HB2 0.00 0.02 0.11 -0.04 3.95 4.04 3absA1 SER 94 HB3 0.00 -0.01 0.10 -0.04 3.93 3.98 3absA1 GLU 95 H 0.01 0.13 -0.26 -0.55 8.60 7.93 3absA1 GLU 95 HA -0.07 0.04 0.42 -0.75 4.29 3.92 3absA1 GLU 95 HB2 -0.06 0.09 0.16 -0.04 2.09 2.24 3absA1 GLU 95 HB3 -0.42 0.03 0.01 -0.04 1.99 1.57 3absA1 GLU 95 HG2 -0.21 0.02 0.05 -0.04 2.34 2.16 3absA1 GLU 95 HG3 -0.09 -0.04 0.04 -0.04 2.34 2.20 3absA1 LEU 96 H 0.14 0.41 -0.24 -0.55 8.37 8.14 3absA1 LEU 96 HA 0.38 0.05 0.48 -0.75 4.35 4.51 3absA1 LEU 96 HB2 0.30 0.03 0.01 -0.04 1.64 1.93 3absA1 LEU 96 HB3 0.18 0.07 0.08 -0.04 1.64 1.93 3absA1 LEU 96 HG 0.21 0.01 -0.20 -0.04 1.64 1.63 3absA1 LEU 96 HD13 0.29 -0.00 -0.03 -0.04 0.93 1.15 3absA1 LEU 96 HD23 0.10 -0.00 -0.10 -0.04 0.89 0.85 3absA1 ARG 97 H 0.12 0.63 -0.10 -0.55 8.46 8.56 3absA1 ARG 97 HA 0.16 0.03 0.44 -0.75 4.34 4.22 3absA1 ARG 97 HB2 0.07 0.04 0.11 -0.04 1.90 2.08 3absA1 ARG 97 HB3 0.05 0.12 0.21 -0.04 1.80 2.14 3absA1 ARG 97 HG2 0.04 -0.05 -0.32 -0.04 1.67 1.30 3absA1 ARG 97 HG3 0.03 -0.03 -0.06 -0.04 1.67 1.58 3absA1 ARG 97 HD2 0.00 0.12 -0.05 -0.04 3.22 3.25 3absA1 ARG 97 HD3 0.01 -0.04 0.03 -0.04 3.22 3.17 3absA1 GLU 98 H 0.06 0.47 -0.17 -0.55 8.60 8.41 3absA1 GLU 98 HA 0.04 0.00 0.32 -0.75 4.29 3.90 3absA1 GLU 98 HB2 -0.01 0.07 0.09 -0.04 2.09 2.21 3absA1 GLU 98 HB3 -0.00 -0.05 0.02 -0.04 1.99 1.91 3absA1 GLU 98 HG2 0.00 -0.05 0.01 -0.04 2.34 2.26 3absA1 GLU 98 HG3 0.01 0.22 0.09 -0.04 2.34 2.61 3absA1 TYR 99 H 0.19 0.39 -0.35 -0.55 8.29 7.97 3absA1 TYR 99 HA 0.01 -0.03 0.53 -0.75 4.56 4.32 3absA1 TYR 99 HB2 -0.10 -0.02 0.11 -0.04 3.06 3.01 3absA1 TYR 99 HB3 0.19 0.12 0.19 -0.04 2.98 3.44 3absA1 TYR 99 HD2 0.15 0.02 -0.08 -0.04 7.15 7.20 3absA1 TYR 99 HE2 0.20 -0.02 -0.08 -0.04 6.85 6.91 3absA1 VAL 100 H 0.25 0.50 -0.10 -0.55 8.24 8.35 3absA1 VAL 100 HA 0.02 0.05 0.40 -0.75 4.13 3.84 3absA1 VAL 100 HB 0.23 0.07 0.15 -0.04 2.12 2.52 3absA1 VAL 100 HG13 0.23 -0.01 -0.13 -0.04 0.97 1.02 3absA1 VAL 100 HG23 0.26 0.03 0.00 -0.04 0.95 1.20 3absA1 LEU 101 H 0.10 0.35 -0.21 -0.55 8.37 8.06 3absA1 LEU 101 HA 0.17 0.12 0.36 -0.75 4.35 4.25 3absA1 LEU 101 HB2 0.06 0.01 0.03 -0.04 1.64 1.70 3absA1 LEU 101 HB3 0.08 -0.11 0.03 -0.04 1.64 1.60 3absA1 LEU 101 HG 0.11 0.16 0.01 -0.04 1.64 1.88 3absA1 LEU 101 HD13 0.02 -0.06 -0.06 -0.04 0.93 0.79 3absA1 LEU 101 HD23 0.14 -0.00 -0.01 -0.04 0.89 0.98 3absA1 SER 102 H 0.01 0.26 -0.45 -0.55 8.46 7.73 3absA1 SER 102 HA 0.02 -0.08 0.39 -0.75 4.49 4.07 3absA1 SER 102 HB2 -0.01 0.16 0.18 -0.04 3.95 4.24 3absA1 SER 102 HB3 -0.08 0.22 0.18 -0.04 3.93 4.21 3absA1 ASP 103 H 0.03 0.07 0.21 -0.55 8.40 8.17 3absA1 ASP 103 HA 0.07 0.27 0.58 -0.75 4.63 4.80 3absA1 ASP 103 HB2 0.03 -0.08 0.10 -0.04 2.71 2.72 3absA1 ASP 103 HB3 0.05 -0.00 0.12 -0.04 2.70 2.83 3absA1 GLU 104 H -0.00 -0.00 -0.28 -0.55 8.60 7.77 3absA1 GLU 104 HA 0.01 0.15 0.69 -0.75 4.29 4.38 3absA1 GLU 104 HB2 0.00 0.02 -0.01 -0.04 2.09 2.06 3absA1 GLU 104 HB3 0.01 -0.01 0.11 -0.04 1.99 2.06 3absA1 GLU 104 HG2 0.01 -0.07 -0.01 -0.04 2.34 2.23 3absA1 GLU 104 HG3 0.01 -0.01 0.00 -0.04 2.34 2.30 3absA1 THR 105 H -0.05 0.34 -0.42 -0.55 8.28 7.60 3absA1 THR 105 HA -0.09 -0.02 0.85 -0.75 4.39 4.37 3absA1 THR 105 HB -0.21 0.29 0.19 -0.04 4.32 4.55 3absA1 THR 105 HG23 -0.51 -0.01 -0.10 -0.04 1.22 0.56 3absA1 SER 106 H -0.01 0.02 0.12 -0.55 8.46 8.05 3absA1 SER 106 HA -0.01 0.27 0.55 -0.75 4.49 4.55 3absA1 SER 106 HB2 0.01 -0.04 0.19 -0.04 3.95 4.07 3absA1 SER 106 HB3 0.01 0.11 0.08 -0.04 3.93 4.09 3absA1 VAL 107 H 0.00 0.16 0.22 -0.55 8.24 8.07 3absA1 VAL 107 HA 0.00 0.29 0.57 -0.75 4.13 4.23 3absA1 VAL 107 HB 0.01 -0.13 0.16 -0.04 2.12 2.12 3absA1 VAL 107 HG13 0.01 0.03 0.01 -0.04 0.97 0.97 3absA1 VAL 107 HG23 -0.01 0.08 0.15 -0.04 0.95 1.13 3absA1 ASP 108 H 0.02 0.04 -0.10 -0.55 8.40 7.82 3absA1 ASP 108 HA 0.05 0.17 0.52 -0.75 4.63 4.61 3absA1 ASP 108 HB2 0.03 -0.05 0.09 -0.04 2.71 2.74 3absA1 ASP 108 HB3 0.04 0.02 -0.01 -0.04 2.70 2.71 3absA1 ASP 109 H 0.06 0.06 -0.21 -0.55 8.40 7.76 3absA1 ASP 109 HA 0.16 0.04 0.53 -0.75 4.63 4.60 3absA1 ASP 109 HB2 0.05 0.20 0.13 -0.04 2.71 3.05 3absA1 ASP 109 HB3 0.24 0.03 0.01 -0.04 2.70 2.94 3absA1 ILE 110 H 0.07 0.47 -0.21 -0.55 8.25 8.03 3absA1 ILE 110 HA 0.20 -0.03 0.42 -0.75 4.18 4.00 3absA1 ILE 110 HB 0.03 0.17 0.10 -0.04 1.89 2.15 3absA1 ILE 110 HG12 0.01 -0.14 -0.05 -0.04 1.49 1.28 3absA1 ILE 110 HG13 -0.02 0.20 -0.01 -0.04 1.21 1.35 3absA1 ILE 110 HG23 0.04 0.00 -0.04 -0.04 0.93 0.89 3absA1 ILE 110 HD13 -0.02 0.06 -0.03 -0.04 0.88 0.85 3absA1 ALA 111 H 0.08 0.30 -0.25 -0.55 8.40 7.98 3absA1 ALA 111 HA 0.04 0.11 0.40 -0.75 4.34 4.14 3absA1 ALA 111 HB3 0.07 0.05 0.12 -0.04 1.41 1.61 3absA1 PHE 112 H 0.22 0.30 -0.30 -0.55 8.34 8.01 3absA1 PHE 112 HA 0.01 0.12 0.71 -0.75 4.62 4.70 3absA1 PHE 112 HB2 0.02 0.00 0.07 -0.04 3.15 3.21 3absA1 PHE 112 HB3 0.03 0.08 0.12 -0.04 3.06 3.25 3absA1 PHE 112 HD2 -0.00 0.06 -0.02 -0.04 7.28 7.27 3absA1 PHE 112 HE2 -0.02 -0.00 -0.04 -0.04 7.38 7.27 3absA1 PHE 112 HZ -0.02 -0.10 -0.16 -0.04 7.32 7.00 3absA1 THR 113 H 0.14 0.48 0.02 -0.55 8.28 8.36 3absA1 THR 113 HA -0.25 -0.01 0.39 -0.75 4.39 3.77 3absA1 THR 113 HB 0.19 0.08 0.10 -0.04 4.32 4.66 3absA1 THR 113 HG23 -0.18 -0.02 -0.11 -0.04 1.22 0.87 3absA1 ARG 114 H 0.00 0.72 -0.16 -0.55 8.46 8.47 3absA1 ARG 114 HA -0.03 -0.05 0.32 -0.75 4.34 3.81 3absA1 ARG 114 HB2 -0.03 0.15 0.12 -0.04 1.90 2.10 3absA1 ARG 114 HB3 -0.00 0.03 0.11 -0.04 1.80 1.90 3absA1 ARG 114 HG2 0.00 0.10 0.03 -0.04 1.67 1.76 3absA1 ARG 114 HG3 -0.03 -0.05 -0.26 -0.04 1.67 1.29 3absA1 ARG 114 HD2 -0.01 -0.04 -0.13 -0.04 3.22 3.00 3absA1 ARG 114 HD3 -0.02 -0.01 -0.34 -0.04 3.22 2.81 3absA1 LYS 115 H -0.16 0.30 -0.61 -0.55 8.42 7.41 3absA1 LYS 115 HA -0.07 0.15 0.48 -0.75 4.32 4.12 3absA1 LYS 115 HB2 -0.31 0.16 0.16 -0.04 1.87 1.84 3absA1 LYS 115 HB3 -0.12 -0.17 0.20 -0.04 1.79 1.66 3absA1 LYS 115 HG2 -0.03 0.02 0.06 -0.04 1.46 1.47 3absA1 LYS 115 HG3 -0.04 0.29 0.14 -0.04 1.46 1.81 3absA1 LYS 115 HD2 0.06 -0.09 0.11 -0.04 1.69 1.74 3absA1 LYS 115 HD3 0.02 -0.08 0.09 -0.04 1.68 1.66 3absA1 LYS 115 HE2 0.03 0.02 0.05 -0.04 2.99 3.05 3absA1 LYS 115 HE3 0.07 0.23 0.05 -0.04 2.99 3.30 3absA1 GLY 116 H -0.21 0.48 -0.33 -0.55 8.43 7.82 3absA1 GLY 116 HA2 -0.07 0.11 0.68 -0.51 4.01 4.22 3absA1 GLY 116 HA3 -0.15 -0.05 0.00 -0.51 4.01 3.30 3absA1 LEU 117 H -0.07 0.43 -0.45 -0.55 8.37 7.73 3absA1 LEU 117 HA 0.00 0.02 0.72 -0.75 4.35 4.34 3absA1 LEU 117 HB2 -0.02 0.27 0.02 -0.04 1.64 1.87 3absA1 LEU 117 HB3 0.00 -0.11 -0.00 -0.04 1.64 1.48 3absA1 LEU 117 HG -0.05 0.14 -0.08 -0.04 1.64 1.60 3absA1 LEU 117 HD13 0.01 0.01 -0.11 -0.04 0.93 0.80 3absA1 LEU 117 HD23 -0.02 -0.03 -0.17 -0.04 0.89 0.62 3absA1 THR 118 H 0.01 0.02 0.14 -0.55 8.28 7.90 3absA1 THR 118 HA -0.02 0.38 0.64 -0.75 4.39 4.64 3absA1 THR 118 HB -0.02 -0.16 0.13 -0.04 4.32 4.22 3absA1 THR 118 HG23 -0.06 0.09 -0.10 -0.04 1.22 1.11 3absA1 SER 119 H -0.01 0.21 0.08 -0.55 8.46 8.20 3absA1 SER 119 HA 0.02 0.19 0.29 -0.75 4.49 4.24 3absA1 SER 119 HB2 -0.02 -0.06 0.03 -0.04 3.95 3.86 3absA1 SER 119 HB3 -0.02 -0.08 -0.52 -0.04 3.93 3.26 3absA1 GLU 120 H -0.00 0.13 -0.17 -0.55 8.60 8.01 3absA1 GLU 120 HA 0.01 0.01 0.44 -0.75 4.29 3.99 3absA1 GLU 120 HB2 0.00 0.09 -0.03 -0.04 2.09 2.11 3absA1 GLU 120 HB3 0.01 0.10 -0.08 -0.04 1.99 1.97 3absA1 GLU 120 HG2 -0.00 0.11 0.07 -0.04 2.34 2.47 3absA1 GLU 120 HG3 -0.01 -0.06 0.03 -0.04 2.34 2.27 3absA1 VAL 121 H 0.02 0.15 -0.37 -0.55 8.24 7.49 3absA1 VAL 121 HA 0.04 0.07 0.44 -0.75 4.13 3.93 3absA1 VAL 121 HB 0.03 0.13 0.09 -0.04 2.12 2.33 3absA1 VAL 121 HG13 0.05 0.03 -0.07 -0.04 0.97 0.93 3absA1 VAL 121 HG23 0.04 -0.00 -0.03 -0.04 0.95 0.91 3absA1 VAL 122 H 0.04 0.39 -0.17 -0.55 8.24 7.95 3absA1 VAL 122 HA 0.07 0.11 0.38 -0.75 4.13 3.94 3absA1 VAL 122 HB 0.05 0.04 0.14 -0.04 2.12 2.31 3absA1 VAL 122 HG13 0.06 0.01 -0.13 -0.04 0.97 0.87 3absA1 VAL 122 HG23 0.02 0.07 -0.15 -0.04 0.95 0.84 3absA1 ALA 123 H 0.06 0.55 -0.15 -0.55 8.40 8.31 3absA1 ALA 123 HA 0.11 0.02 0.36 -0.75 4.34 4.07 3absA1 ALA 123 HB3 0.04 -0.01 -0.01 -0.04 1.41 1.39 3absA1 ALA 124 H 0.06 0.42 -0.32 -0.55 8.40 8.01 3absA1 ALA 124 HA 0.03 -0.03 0.33 -0.75 4.34 3.93 3absA1 ALA 124 HB3 0.04 0.05 0.05 -0.04 1.41 1.50 3absA1 VAL 125 H 0.12 0.47 -0.28 -0.55 8.24 8.00 3absA1 VAL 125 HA 0.10 0.05 0.42 -0.75 4.13 3.94 3absA1 VAL 125 HB 0.30 0.14 0.06 -0.04 2.12 2.57 3absA1 VAL 125 HG13 0.27 -0.01 -0.17 -0.04 0.97 1.02 3absA1 VAL 125 HG23 0.15 0.06 -0.04 -0.04 0.95 1.08 3absA1 ALA 126 H 0.21 0.40 -0.19 -0.55 8.40 8.28 3absA1 ALA 126 HA -0.13 0.04 0.29 -0.75 4.34 3.78 3absA1 ALA 126 HB3 0.21 0.01 0.06 -0.04 1.41 1.65 3absA1 LYS 127 H 0.04 0.37 -0.45 -0.55 8.42 7.83 3absA1 LYS 127 HA 0.01 -0.05 0.34 -0.75 4.32 3.86 3absA1 LYS 127 HB2 0.01 0.17 0.02 -0.04 1.87 2.02 3absA1 LYS 127 HB3 -0.01 -0.01 -0.15 -0.04 1.79 1.59 3absA1 LYS 127 HG2 0.01 -0.13 -0.09 -0.04 1.46 1.20 3absA1 LYS 127 HG3 0.03 0.03 -0.05 -0.04 1.46 1.43 3absA1 LYS 127 HD2 0.01 0.03 -0.14 -0.04 1.69 1.55 3absA1 LYS 127 HD3 -0.01 0.13 0.01 -0.04 1.68 1.77 3absA1 LYS 127 HE2 0.03 -0.00 -0.27 -0.04 2.99 2.71 3absA1 LYS 127 HE3 0.01 -0.09 -0.16 -0.04 2.99 2.72 3absA1 ILE 128 H -0.00 0.41 -0.36 -0.55 8.25 7.75 3absA1 ILE 128 HA -0.02 0.13 0.80 -0.75 4.18 4.34 3absA1 ILE 128 HB -0.01 -0.09 0.15 -0.04 1.89 1.90 3absA1 ILE 128 HG12 0.02 0.20 0.07 -0.04 1.49 1.74 3absA1 ILE 128 HG13 0.01 0.06 -0.08 -0.04 1.21 1.16 3absA1 ILE 128 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.79 3absA1 ILE 128 HD13 0.02 -0.01 -0.14 -0.04 0.88 0.71 3absA1 CYS 129 H -0.06 0.37 -0.45 -0.55 8.50 7.81 3absA1 CYS 129 HA -0.07 0.08 0.89 -0.75 4.58 4.72 3absA1 CYS 129 HB2 -0.23 0.17 0.08 -0.04 2.97 2.94 3absA1 CYS 129 HB3 -0.24 -0.07 -0.10 -0.04 2.97 2.52 3absA1 SER 130 H -0.05 0.10 0.12 -0.55 8.46 8.08 3absA1 SER 130 HA -0.03 0.19 0.64 -0.75 4.49 4.54 3absA1 SER 130 HB2 -0.02 -0.05 0.18 -0.04 3.95 4.03 3absA1 SER 130 HB3 -0.02 0.13 0.11 -0.04 3.93 4.10 3absA1 ASN 131 H -0.01 0.15 0.15 -0.55 8.53 8.27 3absA1 ASN 131 HA -0.00 0.15 0.38 -0.75 4.76 4.53 3absA1 ASN 131 HB2 0.01 -0.03 0.16 -0.04 2.88 2.97 3absA1 ASN 131 HB3 0.02 0.07 -0.00 -0.04 2.79 2.83 3absA1 ASN 131 HD21 0.02 -0.03 -0.01 -0.04 7.03 6.97 3absA1 ASN 131 HD22 0.02 0.02 -0.01 -0.04 7.74 7.73 3absA1 ALA 132 H -0.00 0.07 -0.07 -0.55 8.40 7.85 3absA1 ALA 132 HA 0.04 0.14 0.49 -0.75 4.34 4.26 3absA1 ALA 132 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 3absA1 ASP 133 H -0.02 -0.02 -0.39 -0.55 8.40 7.41 3absA1 ASP 133 HA 0.02 0.12 0.47 -0.75 4.63 4.48 3absA1 ASP 133 HB2 -0.10 0.14 0.08 -0.04 2.71 2.79 3absA1 ASP 133 HB3 -0.10 0.13 -0.02 -0.04 2.70 2.66 3absA1 LEU 134 H -0.08 0.41 -0.23 -0.55 8.37 7.92 3absA1 LEU 134 HA -0.44 0.08 0.37 -0.75 4.35 3.60 3absA1 LEU 134 HB2 -0.02 0.05 0.06 -0.04 1.64 1.69 3absA1 LEU 134 HB3 0.02 0.10 -0.09 -0.04 1.64 1.62 3absA1 LEU 134 HG -0.18 0.13 -0.13 -0.04 1.64 1.42 3absA1 LEU 134 HD13 -0.01 -0.05 -0.20 -0.04 0.93 0.62 3absA1 LEU 134 HD23 -0.46 0.03 -0.02 -0.04 0.89 0.40 3absA1 ILE 135 H 0.06 0.27 -0.21 -0.55 8.25 7.82 3absA1 ILE 135 HA 0.15 0.09 0.52 -0.75 4.18 4.19 3absA1 ILE 135 HB 0.09 -0.06 0.15 -0.04 1.89 2.03 3absA1 ILE 135 HG12 0.08 0.04 -0.06 -0.04 1.49 1.52 3absA1 ILE 135 HG13 0.07 0.04 0.01 -0.04 1.21 1.29 3absA1 ILE 135 HG23 0.09 0.01 -0.19 -0.04 0.93 0.80 3absA1 ILE 135 HD13 0.05 -0.05 -0.08 -0.04 0.88 0.75 3absA1 TYR 136 H 0.20 0.54 -0.01 -0.55 8.29 8.46 3absA1 TYR 136 HA 0.06 0.09 0.40 -0.75 4.56 4.35 3absA1 TYR 136 HB2 0.03 -0.06 0.13 -0.04 3.06 3.12 3absA1 TYR 136 HB3 0.03 -0.00 0.12 -0.04 2.98 3.08 3absA1 TYR 136 HD2 0.03 0.00 -0.08 -0.04 7.15 7.06 3absA1 TYR 136 HE2 0.02 0.07 -0.02 -0.04 6.85 6.88 3absA1 GLY 137 H 0.20 0.47 -0.17 -0.55 8.43 8.39 3absA1 GLY 137 HA2 0.17 0.11 0.33 -0.51 4.01 4.11 3absA1 GLY 137 HA3 0.35 0.02 0.21 -0.51 4.01 4.08 3absA1 ALA 138 H 0.26 0.29 -0.31 -0.55 8.40 8.09 3absA1 ALA 138 HA -0.03 0.04 0.47 -0.75 4.34 4.07 3absA1 ALA 138 HB3 0.08 -0.01 0.09 -0.04 1.41 1.52 3absA1 LYS 139 H 0.03 0.27 -0.21 -0.55 8.42 7.96 3absA1 LYS 139 HA 0.03 0.16 0.24 -0.75 4.32 4.00 3absA1 LYS 139 HB2 0.00 0.03 0.14 -0.04 1.87 2.01 3absA1 LYS 139 HB3 -0.19 0.04 0.17 -0.04 1.79 1.77 3absA1 LYS 139 HG2 -0.07 -0.09 0.01 -0.04 1.46 1.27 3absA1 LYS 139 HG3 -0.11 -0.05 -0.18 -0.04 1.46 1.08 3absA1 LYS 139 HD2 0.02 0.04 -0.06 -0.04 1.69 1.64 3absA1 LYS 139 HD3 0.02 0.17 -0.12 -0.04 1.68 1.71 3absA1 LYS 139 HE2 0.00 -0.04 0.01 -0.04 2.99 2.93 3absA1 LYS 139 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.90 3absA1 LYS 140 H -0.14 0.35 -0.28 -0.55 8.42 7.80 3absA1 LYS 140 HA -0.09 0.02 0.58 -0.75 4.32 4.07 3absA1 LYS 140 HB2 -0.09 -0.08 0.16 -0.04 1.87 1.83 3absA1 LYS 140 HB3 -0.28 -0.09 0.07 -0.04 1.79 1.45 3absA1 LYS 140 HG2 -0.06 0.21 0.06 -0.04 1.46 1.63 3absA1 LYS 140 HG3 -0.03 -0.00 -0.06 -0.04 1.46 1.33 3absA1 LYS 140 HD2 -0.19 -0.09 -0.07 -0.04 1.69 1.30 3absA1 LYS 140 HD3 0.09 0.02 0.02 -0.04 1.68 1.76 3absA1 LYS 140 HE2 0.00 -0.17 -0.03 -0.04 2.99 2.75 3absA1 LYS 140 HE3 0.17 -0.01 -0.35 -0.04 2.99 2.76 3absA1 MET 141 H -0.04 0.38 -0.75 -0.55 8.47 7.51 3absA1 MET 141 HA -0.03 0.10 0.89 -0.75 4.52 4.72 3absA1 MET 141 HB2 -0.10 0.01 0.14 -0.04 2.15 2.16 3absA1 MET 141 HB3 -0.09 0.03 0.05 -0.04 2.03 1.98 3absA1 MET 141 HG2 -0.03 -0.02 -0.08 -0.04 2.63 2.46 3absA1 MET 141 HG3 -0.03 0.19 -0.18 -0.04 2.56 2.49 3absA1 MET 141 HE3 -0.33 0.01 -0.18 -0.04 2.10 1.55 3absA1 PRO 142 HA -0.00 0.12 0.52 -0.51 4.44 4.57 3absA1 PRO 142 HB2 0.00 0.00 0.00 -0.04 2.28 2.25 3absA1 PRO 142 HB3 0.01 0.07 0.14 -0.04 2.02 2.20 3absA1 PRO 142 HG2 -0.00 -0.08 0.06 -0.04 2.03 1.96 3absA1 PRO 142 HG3 -0.00 -0.03 0.08 -0.04 2.03 2.04 3absA1 PRO 142 HD2 -0.02 0.04 0.04 -0.04 3.68 3.70 3absA1 PRO 142 HD3 -0.02 0.17 -0.21 -0.04 3.65 3.55 3absA1 VAL 143 H -0.01 0.22 0.20 -0.55 8.24 8.10 3absA1 VAL 143 HA -0.01 0.13 0.76 -0.75 4.13 4.25 3absA1 VAL 143 HB -0.03 -0.09 -0.04 -0.04 2.12 1.92 3absA1 VAL 143 HG13 -0.02 -0.05 -0.51 -0.04 0.97 0.35 3absA1 VAL 143 HG23 -0.05 0.04 -0.21 -0.04 0.95 0.69 3absA1 ILE 144 H -0.00 0.20 0.05 -0.55 8.25 7.94 3absA1 ILE 144 HA -0.01 0.33 0.99 -0.75 4.18 4.74 3absA1 ILE 144 HB 0.01 -0.04 0.06 -0.04 1.89 1.89 3absA1 ILE 144 HG12 0.01 -0.03 -0.59 -0.04 1.49 0.84 3absA1 ILE 144 HG13 0.01 -0.01 -0.38 -0.04 1.21 0.79 3absA1 ILE 144 HG23 0.02 -0.02 -0.17 -0.04 0.93 0.72 3absA1 ILE 144 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.75 3absA1 LYS 145 H -0.03 0.48 0.35 -0.55 8.42 8.67 3absA1 LYS 145 HA 0.06 0.17 0.81 -0.75 4.32 4.61 3absA1 LYS 145 HB2 -0.13 0.09 0.10 -0.04 1.87 1.89 3absA1 LYS 145 HB3 0.16 -0.11 0.13 -0.04 1.79 1.93 3absA1 LYS 145 HG2 -0.03 -0.09 -0.45 -0.04 1.46 0.84 3absA1 LYS 145 HG3 -0.02 0.17 -0.05 -0.04 1.46 1.51 3absA1 LYS 145 HD2 0.05 0.02 -0.06 -0.04 1.69 1.66 3absA1 LYS 145 HD3 0.03 0.07 0.15 -0.04 1.68 1.89 3absA1 LYS 145 HE2 0.00 -0.04 -0.21 -0.04 2.99 2.70 3absA1 LYS 145 HE3 0.01 -0.02 -0.10 -0.04 2.99 2.84 3absA1 LYS 146 H 0.18 0.22 0.17 -0.55 8.42 8.44 3absA1 LYS 146 HA 0.23 0.24 1.06 -0.75 4.32 5.11 3absA1 LYS 146 HB2 0.07 0.03 -0.17 -0.04 1.87 1.76 3absA1 LYS 146 HB3 0.05 -0.04 0.06 -0.04 1.79 1.81 3absA1 LYS 146 HG2 0.01 -0.01 -0.09 -0.04 1.46 1.33 3absA1 LYS 146 HG3 -0.02 0.01 -0.25 -0.04 1.46 1.16 3absA1 LYS 146 HD2 -0.02 0.03 -0.57 -0.04 1.69 1.09 3absA1 LYS 146 HD3 0.03 -0.09 -0.31 -0.04 1.68 1.27 3absA1 LYS 146 HE2 -0.03 0.13 -0.19 -0.04 2.99 2.86 3absA1 LYS 146 HE3 -0.00 -0.03 -0.33 -0.04 2.99 2.59 3absA1 ALA 147 H -0.32 0.55 0.20 -0.55 8.40 8.27 3absA1 ALA 147 HA -0.33 0.25 0.83 -0.75 4.34 4.33 3absA1 ALA 147 HB3 -1.13 0.01 0.17 -0.04 1.41 0.42 3absA1 ASN 148 H -0.33 0.17 0.14 -0.55 8.53 7.96 3absA1 ASN 148 HA -0.09 0.15 0.90 -0.75 4.76 4.96 3absA1 ASN 148 HB2 -0.13 0.01 -0.00 -0.04 2.88 2.72 3absA1 ASN 148 HB3 -0.07 -0.01 0.13 -0.04 2.79 2.80 3absA1 ASN 148 HD21 -0.03 0.50 0.29 -0.04 7.03 7.76 3absA1 ASN 148 HD22 -0.07 0.38 0.22 -0.04 7.74 8.24 3absA1 THR 149 H -0.20 0.04 0.08 -0.55 8.28 7.65 3absA1 THR 149 HA 0.02 0.15 0.73 -0.75 4.39 4.54 3absA1 THR 149 HB 0.06 -0.07 0.07 -0.04 4.32 4.33 3absA1 THR 149 HG23 0.01 -0.06 -0.14 -0.04 1.22 0.99 3absA1 THR 150 H 0.07 0.05 0.15 -0.55 8.28 7.99 3absA1 THR 150 HA 0.14 0.30 1.07 -0.75 4.39 5.14 3absA1 THR 150 HB 0.05 -0.07 0.12 -0.04 4.32 4.38 3absA1 THR 150 HG23 0.05 0.03 -0.08 -0.04 1.22 1.18 3absA1 ILE 151 H 0.08 0.76 0.37 -0.55 8.25 8.91 3absA1 ILE 151 HA -0.03 0.09 0.93 -0.75 4.18 4.41 3absA1 ILE 151 HB -0.19 -0.04 -0.16 -0.04 1.89 1.46 3absA1 ILE 151 HG12 -0.17 0.08 -0.06 -0.04 1.49 1.31 3absA1 ILE 151 HG13 -0.14 -0.04 0.05 -0.04 1.21 1.04 3absA1 ILE 151 HG23 -0.57 0.04 -0.03 -0.04 0.93 0.33 3absA1 ILE 151 HD13 -0.45 -0.01 -0.21 -0.04 0.88 0.17 3absA1 GLY 152 H -0.02 0.16 0.11 -0.55 8.43 8.13 3absA1 GLY 152 HA2 -0.00 0.07 0.30 -0.51 4.01 3.87 3absA1 GLY 152 HA3 -0.02 0.40 0.66 -0.51 4.01 4.54 3absA1 ILE 153 H 0.02 -0.03 -0.26 -0.55 8.25 7.44 3absA1 ILE 153 HA 0.02 0.12 0.43 -0.75 4.18 4.01 3absA1 ILE 153 HB 0.04 -0.07 -0.01 -0.04 1.89 1.81 3absA1 ILE 153 HG12 0.03 0.05 -0.07 -0.04 1.49 1.46 3absA1 ILE 153 HG13 0.03 -0.06 -0.18 -0.04 1.21 0.96 3absA1 ILE 153 HG23 0.03 0.05 -0.14 -0.04 0.93 0.83 3absA1 ILE 153 HD13 0.04 -0.01 -0.05 -0.04 0.88 0.82 3absA1 PRO 154 HA 0.04 0.08 0.52 -0.51 4.44 4.58 3absA1 PRO 154 HB2 0.02 -0.05 0.10 -0.04 2.28 2.31 3absA1 PRO 154 HB3 0.02 0.08 0.12 -0.04 2.02 2.20 3absA1 PRO 154 HG2 0.01 -0.03 0.12 -0.04 2.03 2.10 3absA1 PRO 154 HG3 0.01 0.17 0.15 -0.04 2.03 2.33 3absA1 PRO 154 HD2 0.02 -0.01 0.22 -0.04 3.68 3.87 3absA1 PRO 154 HD3 0.02 0.27 0.29 -0.04 3.65 4.19 3absA1 GLY 155 H 0.05 0.21 0.22 -0.55 8.43 8.37 3absA1 GLY 155 HA2 0.05 0.06 0.40 -0.51 4.01 4.01 3absA1 GLY 155 HA3 0.04 0.12 0.82 -0.51 4.01 4.47 3absA1 THR 156 H 0.07 0.44 0.05 -0.55 8.28 8.29 3absA1 THR 156 HA 0.11 0.22 1.08 -0.75 4.39 5.04 3absA1 THR 156 HB 0.08 -0.09 -0.18 -0.04 4.32 4.09 3absA1 THR 156 HG23 0.06 -0.01 -0.25 -0.04 1.22 0.98 3absA1 PHE 157 H 0.18 0.62 0.21 -0.55 8.34 8.79 3absA1 PHE 157 HA 0.03 0.19 0.64 -0.75 4.62 4.73 3absA1 PHE 157 HB2 0.03 0.10 -0.28 -0.04 3.15 2.96 3absA1 PHE 157 HB3 0.05 -0.03 -0.07 -0.04 3.06 2.96 3absA1 PHE 157 HD2 0.03 0.10 -0.09 -0.04 7.28 7.29 3absA1 PHE 157 HE2 0.00 -0.10 -0.08 -0.04 7.38 7.16 3absA1 PHE 157 HZ -0.00 -0.15 -0.06 -0.04 7.32 7.06 3absA1 SER 158 H -0.39 0.55 0.25 -0.55 8.46 8.33 3absA1 SER 158 HA -0.09 0.14 0.94 -0.75 4.49 4.72 3absA1 SER 158 HB2 -0.17 0.26 0.11 -0.04 3.95 4.10 3absA1 SER 158 HB3 -0.18 -0.25 0.05 -0.04 3.93 3.51 3absA1 ALA 159 H -0.15 0.01 0.23 -0.55 8.40 7.94 3absA1 ALA 159 HA -0.02 0.28 0.78 -0.75 4.34 4.62 3absA1 ALA 159 HB3 0.05 0.03 -0.14 -0.04 1.41 1.31 3absA1 ARG 160 H 0.11 0.63 0.22 -0.55 8.46 8.87 3absA1 ARG 160 HA -0.08 0.10 0.85 -0.75 4.34 4.46 3absA1 ARG 160 HB2 0.01 0.02 -0.08 -0.04 1.90 1.80 3absA1 ARG 160 HB3 0.14 -0.04 0.02 -0.04 1.80 1.88 3absA1 ARG 160 HG2 0.06 -0.14 -0.43 -0.04 1.67 1.12 3absA1 ARG 160 HG3 0.01 0.21 -0.30 -0.04 1.67 1.55 3absA1 ARG 160 HD2 0.06 0.03 -0.24 -0.04 3.22 3.03 3absA1 ARG 160 HD3 0.19 -0.06 -0.22 -0.04 3.22 3.10 3absA1 LEU 161 H -0.05 0.55 0.33 -0.55 8.37 8.66 3absA1 LEU 161 HA 0.19 0.10 0.74 -0.75 4.35 4.63 3absA1 LEU 161 HB2 -0.03 0.03 -0.00 -0.04 1.64 1.59 3absA1 LEU 161 HB3 -0.02 -0.05 0.17 -0.04 1.64 1.70 3absA1 LEU 161 HG 0.09 -0.06 -0.07 -0.04 1.64 1.56 3absA1 LEU 161 HD13 -0.09 0.09 0.02 -0.04 0.93 0.91 3absA1 LEU 161 HD23 0.11 0.03 -0.20 -0.04 0.89 0.79 3absA1 GLN 162 H 0.12 0.58 0.18 -0.55 8.47 8.80 3absA1 GLN 162 HA 0.03 0.45 0.85 -0.75 4.36 4.94 3absA1 GLN 162 HB2 0.05 -0.04 -0.12 -0.04 2.15 2.00 3absA1 GLN 162 HB3 0.02 -0.03 0.14 -0.04 2.02 2.12 3absA1 GLN 162 HG2 0.04 -0.14 -0.05 -0.04 2.40 2.21 3absA1 GLN 162 HG3 0.03 0.19 -0.01 -0.04 2.39 2.55 3absA1 GLN 162 HE21 0.33 -0.01 -0.10 -0.04 6.97 7.14 3absA1 GLN 162 HE22 0.13 -0.08 -0.06 -0.04 7.69 7.65 3absA1 PRO 163 HA 0.07 0.10 0.59 -0.51 4.44 4.69 3absA1 PRO 163 HB2 0.01 0.01 0.17 -0.04 2.28 2.43 3absA1 PRO 163 HB3 0.04 0.00 -0.11 -0.04 2.02 1.92 3absA1 PRO 163 HG2 -0.02 0.01 -0.08 -0.04 2.03 1.90 3absA1 PRO 163 HG3 -0.02 0.05 -0.14 -0.04 2.03 1.88 3absA1 PRO 163 HD2 0.00 0.07 -0.29 -0.04 3.68 3.42 3absA1 PRO 163 HD3 0.01 0.38 -0.30 -0.04 3.65 3.70 3absA1 ASN 164 H 0.03 0.29 0.12 -0.55 8.53 8.42 3absA1 ASN 164 HA 0.02 0.16 0.65 -0.75 4.76 4.83 3absA1 ASN 164 HB2 0.04 -0.04 0.10 -0.04 2.88 2.94 3absA1 ASN 164 HB3 0.03 -0.03 -0.03 -0.04 2.79 2.73 3absA1 ASN 164 HD21 0.04 0.02 -0.03 -0.04 7.03 7.01 3absA1 ASN 164 HD22 0.09 -0.10 -0.02 -0.04 7.74 7.66 3absA1 ASP 165 H 0.02 0.30 0.19 -0.55 8.40 8.36 3absA1 ASP 165 HA 0.02 0.20 0.81 -0.75 4.63 4.90 3absA1 ASP 165 HB2 0.02 0.20 -0.25 -0.04 2.71 2.63 3absA1 ASP 165 HB3 0.02 -0.08 0.05 -0.04 2.70 2.64 3absA1 THR 166 H 0.02 0.23 0.10 -0.55 8.28 8.07 3absA1 THR 166 HA 0.01 0.12 0.31 -0.75 4.39 4.08 3absA1 THR 166 HB 0.01 0.09 0.09 -0.04 4.32 4.47 3absA1 THR 166 HG23 0.01 0.02 0.02 -0.04 1.22 1.23 3absA1 ARG 167 H 0.01 -0.11 -0.32 -0.55 8.46 7.49 3absA1 ARG 167 HA 0.01 0.30 0.89 -0.75 4.34 4.78 3absA1 ARG 167 HB2 0.01 -0.12 0.00 -0.04 1.90 1.75 3absA1 ARG 167 HB3 0.01 0.06 0.10 -0.04 1.80 1.93 3absA1 ARG 167 HG2 0.01 0.08 -0.03 -0.04 1.67 1.69 3absA1 ARG 167 HG3 0.01 0.00 -0.39 -0.04 1.67 1.25 3absA1 ARG 167 HD2 0.01 0.00 -0.02 -0.04 3.22 3.18 3absA1 ARG 167 HD3 0.01 0.07 -0.04 -0.04 3.22 3.22 3absA1 ASP 168 H 0.01 0.29 -0.16 -0.55 8.40 7.99 3absA1 ASP 168 HA 0.01 0.05 0.28 -0.75 4.63 4.22 3absA1 ASP 168 HB2 0.01 0.21 0.15 -0.04 2.71 3.05 3absA1 ASP 168 HB3 0.01 0.04 0.22 -0.04 2.70 2.93 3absA1 ASP 169 H 0.02 -0.10 -0.25 -0.55 8.40 7.51 3absA1 ASP 169 HA 0.02 0.17 0.45 -0.75 4.63 4.52 3absA1 ASP 169 HB2 0.02 0.12 0.03 -0.04 2.71 2.83 3absA1 ASP 169 HB3 0.02 -0.08 0.10 -0.04 2.70 2.71 3absA1 VAL 170 H 0.02 0.23 0.21 -0.55 8.24 8.15 3absA1 VAL 170 HA 0.02 0.12 0.29 -0.75 4.13 3.81 3absA1 VAL 170 HB 0.03 0.07 0.11 -0.04 2.12 2.28 3absA1 VAL 170 HG13 0.02 0.04 0.04 -0.04 0.97 1.03 3absA1 VAL 170 HG23 0.03 0.01 0.01 -0.04 0.95 0.96 3absA1 GLN 171 H 0.04 0.05 -0.17 -0.55 8.47 7.84 3absA1 GLN 171 HA 0.08 0.20 0.59 -0.75 4.36 4.48 3absA1 GLN 171 HB2 0.05 -0.04 0.01 -0.04 2.15 2.13 3absA1 GLN 171 HB3 0.06 0.09 0.03 -0.04 2.02 2.16 3absA1 GLN 171 HG2 0.04 -0.12 0.04 -0.04 2.40 2.32 3absA1 GLN 171 HG3 0.04 0.05 0.01 -0.04 2.39 2.46 3absA1 GLN 171 HE21 0.07 0.06 -0.01 -0.04 6.97 7.06 3absA1 GLN 171 HE22 0.05 -0.01 -0.00 -0.04 7.69 7.69 3absA1 SER 172 H 0.04 0.05 -0.20 -0.55 8.46 7.80 3absA1 SER 172 HA 0.05 0.11 0.47 -0.75 4.49 4.37 3absA1 SER 172 HB2 0.03 0.01 0.06 -0.04 3.95 4.02 3absA1 SER 172 HB3 0.03 0.02 0.06 -0.04 3.93 4.01 3absA1 ILE 173 H 0.03 0.34 -0.25 -0.55 8.25 7.83 3absA1 ILE 173 HA 0.02 0.10 0.38 -0.75 4.18 3.93 3absA1 ILE 173 HB 0.01 0.01 0.04 -0.04 1.89 1.91 3absA1 ILE 173 HG12 0.01 0.25 -0.02 -0.04 1.49 1.69 3absA1 ILE 173 HG13 0.02 -0.07 -0.14 -0.04 1.21 0.98 3absA1 ILE 173 HG23 -0.02 0.03 -0.15 -0.04 0.93 0.74 3absA1 ILE 173 HD13 0.01 -0.02 -0.15 -0.04 0.88 0.67 3absA1 ALA 174 H 0.02 0.38 -0.24 -0.55 8.40 8.02 3absA1 ALA 174 HA -0.18 0.07 0.39 -0.75 4.34 3.87 3absA1 ALA 174 HB3 0.09 0.04 0.12 -0.04 1.41 1.62 3absA1 ALA 175 H 0.11 0.47 -0.20 -0.55 8.40 8.23 3absA1 ALA 175 HA 0.31 0.05 0.34 -0.75 4.34 4.29 3absA1 ALA 175 HB3 0.12 0.02 0.08 -0.04 1.41 1.58 3absA1 GLN 176 H 0.07 0.39 -0.34 -0.55 8.47 8.05 3absA1 GLN 176 HA 0.17 0.01 0.53 -0.75 4.36 4.31 3absA1 GLN 176 HB2 0.07 0.16 0.10 -0.04 2.15 2.44 3absA1 GLN 176 HB3 0.18 -0.07 0.02 -0.04 2.02 2.11 3absA1 GLN 176 HG2 0.13 -0.07 0.08 -0.04 2.40 2.50 3absA1 GLN 176 HG3 0.09 0.09 0.07 -0.04 2.39 2.60 3absA1 GLN 176 HE21 0.03 0.35 -0.06 -0.04 6.97 7.25 3absA1 GLN 176 HE22 0.05 0.09 -0.09 -0.04 7.69 7.70 3absA1 ILE 177 H -0.06 0.44 -0.22 -0.55 8.25 7.85 3absA1 ILE 177 HA -0.11 -0.01 0.50 -0.75 4.18 3.81 3absA1 ILE 177 HB -0.37 0.15 0.23 -0.04 1.89 1.86 3absA1 ILE 177 HG12 -0.12 -0.06 0.00 -0.04 1.49 1.27 3absA1 ILE 177 HG13 -0.09 0.11 0.04 -0.04 1.21 1.23 3absA1 ILE 177 HG23 -0.35 0.00 -0.11 -0.04 0.93 0.44 3absA1 ILE 177 HD13 -0.15 -0.01 -0.09 -0.04 0.88 0.58 3absA1 TYR 178 H -0.21 0.65 0.01 -0.55 8.29 8.18 3absA1 TYR 178 HA -0.46 0.07 0.36 -0.75 4.56 3.78 3absA1 TYR 178 HB2 0.10 0.03 0.10 -0.04 3.06 3.25 3absA1 TYR 178 HB3 0.14 0.04 0.06 -0.04 2.98 3.19 3absA1 TYR 178 HD2 -0.43 -0.04 -0.11 -0.04 7.15 6.53 3absA1 TYR 178 HE2 0.08 -0.00 -0.05 -0.04 6.85 6.84 3absA1 GLU 179 H 0.11 0.41 -0.30 -0.55 8.60 8.26 3absA1 GLU 179 HA 0.16 0.03 0.43 -0.75 4.29 4.15 3absA1 GLU 179 HB2 0.18 0.03 0.11 -0.04 2.09 2.37 3absA1 GLU 179 HB3 0.15 0.06 0.18 -0.04 1.99 2.34 3absA1 GLU 179 HG2 0.45 -0.09 -0.03 -0.04 2.34 2.63 3absA1 GLU 179 HG3 0.21 -0.03 -0.23 -0.04 2.34 2.25 3absA1 GLY 180 H -0.33 0.57 -0.18 -0.55 8.43 7.93 3absA1 GLY 180 HA2 -1.95 -0.11 0.36 -0.51 4.01 1.80 3absA1 GLY 180 HA3 -0.78 0.08 0.29 -0.51 4.01 3.09 3absA1 LEU 181 H -0.10 0.73 -0.00 -0.55 8.37 8.45 3absA1 LEU 181 HA 0.26 0.15 0.44 -0.75 4.35 4.45 3absA1 LEU 181 HB2 -0.06 0.05 0.05 -0.04 1.64 1.64 3absA1 LEU 181 HB3 0.49 0.01 -0.03 -0.04 1.64 2.07 3absA1 LEU 181 HG -0.09 0.05 0.04 -0.04 1.64 1.60 3absA1 LEU 181 HD13 -0.27 -0.02 -0.14 -0.04 0.93 0.46 3absA1 LEU 181 HD23 0.09 0.03 -0.05 -0.04 0.89 0.91 3absA1 SER 182 H 0.17 0.35 -0.52 -0.55 8.46 7.91 3absA1 SER 182 HA 0.09 0.13 0.42 -0.75 4.49 4.37 3absA1 SER 182 HB2 -0.05 -0.19 -0.00 -0.04 3.95 3.67 3absA1 SER 182 HB3 0.27 0.21 -0.05 -0.04 3.93 4.32 3absA1 PHE 183 H 0.17 0.40 -0.38 -0.55 8.34 7.98 3absA1 PHE 183 HA 0.01 0.16 0.82 -0.75 4.62 4.85 3absA1 PHE 183 HB2 -0.08 0.05 0.07 -0.04 3.15 3.16 3absA1 PHE 183 HB3 0.05 0.01 0.00 -0.04 3.06 3.09 3absA1 PHE 183 HD2 -0.09 0.21 -0.04 -0.04 7.28 7.31 3absA1 PHE 183 HE2 -0.15 0.03 -0.01 -0.04 7.38 7.21 3absA1 PHE 183 HZ -0.26 0.04 0.04 -0.04 7.32 7.09 3absA1 GLY 184 H 0.21 0.35 -0.34 -0.55 8.43 8.11 3absA1 GLY 184 HA2 0.38 0.10 0.22 -0.51 4.01 4.20 3absA1 GLY 184 HA3 0.26 0.10 0.47 -0.51 4.01 4.33 3absA1 VAL 185 H 0.19 0.44 -0.05 -0.55 8.24 8.27 3absA1 VAL 185 HA 0.09 0.07 0.68 -0.75 4.13 4.22 3absA1 VAL 185 HB 0.03 0.04 -0.02 -0.04 2.12 2.13 3absA1 VAL 185 HG13 0.20 -0.05 -0.35 -0.04 0.97 0.73 3absA1 VAL 185 HG23 0.29 -0.01 -0.13 -0.04 0.95 1.07 3absA1 GLY 186 H -0.17 0.14 0.19 -0.55 8.43 8.04 3absA1 GLY 186 HA2 -0.18 -0.09 0.28 -0.51 4.01 3.52 3absA1 GLY 186 HA3 -0.21 0.24 0.78 -0.51 4.01 4.32 3absA1 ASP 187 H -0.67 0.06 0.15 -0.55 8.40 7.39 3absA1 ASP 187 HA -0.76 0.24 0.53 -0.75 4.63 3.89 3absA1 ASP 187 HB2 -0.19 -0.01 0.11 -0.04 2.71 2.57 3absA1 ASP 187 HB3 -0.74 0.08 0.12 -0.04 2.70 2.12 3absA1 ALA 188 H -0.26 0.15 -0.12 -0.55 8.40 7.62 3absA1 ALA 188 HA -0.20 0.15 0.50 -0.75 4.34 4.04 3absA1 ALA 188 HB3 -0.48 -0.02 -0.29 -0.04 1.41 0.58 3absA1 VAL 189 H -0.20 0.15 0.01 -0.55 8.24 7.65 3absA1 VAL 189 HA -0.16 0.17 0.33 -0.75 4.13 3.72 3absA1 VAL 189 HB -0.19 0.23 -0.21 -0.04 2.12 1.91 3absA1 VAL 189 HG13 -0.23 -0.06 -0.34 -0.04 0.97 0.31 3absA1 VAL 189 HG23 -0.07 0.00 -0.33 -0.04 0.95 0.51 3absA1 ILE 190 H -0.15 0.69 0.27 -0.55 8.25 8.52 3absA1 ILE 190 HA -0.08 0.19 0.94 -0.75 4.18 4.47 3absA1 ILE 190 HB -0.18 -0.03 0.23 -0.04 1.89 1.87 3absA1 ILE 190 HG12 -0.13 -0.03 0.07 -0.04 1.49 1.36 3absA1 ILE 190 HG13 -0.18 0.05 -0.07 -0.04 1.21 0.97 3absA1 ILE 190 HG23 -0.10 -0.02 -0.03 -0.04 0.93 0.73 3absA1 ILE 190 HD13 -0.21 0.01 -0.05 -0.04 0.88 0.59 3absA1 GLY 191 H -0.02 0.62 0.06 -0.55 8.43 8.53 3absA1 GLY 191 HA2 -0.01 0.31 0.89 -0.51 4.01 4.69 3absA1 GLY 191 HA3 0.02 -0.06 0.09 -0.51 4.01 3.55 3absA1 VAL 192 H -0.02 0.66 0.32 -0.55 8.24 8.65 3absA1 VAL 192 HA -0.02 0.10 0.73 -0.75 4.13 4.20 3absA1 VAL 192 HB -0.01 -0.01 0.11 -0.04 2.12 2.17 3absA1 VAL 192 HG13 -0.00 -0.04 -0.34 -0.04 0.97 0.54 3absA1 VAL 192 HG23 -0.01 0.04 -0.14 -0.04 0.95 0.80 3absA1 ASN 193 H -0.03 0.14 -0.00 -0.55 8.53 8.09 3absA1 ASN 193 HA -0.09 0.13 0.72 -0.75 4.76 4.77 3absA1 ASN 193 HB2 -0.01 -0.10 0.05 -0.04 2.88 2.78 3absA1 ASN 193 HB3 -0.05 0.14 -0.06 -0.04 2.79 2.78 3absA1 ASN 193 HD21 -0.30 -0.03 -0.12 -0.04 7.03 6.54 3absA1 ASN 193 HD22 -0.19 0.13 -0.05 -0.04 7.74 7.58 3absA1 PRO 194 HA 0.00 0.03 0.40 -0.51 4.44 4.37 3absA1 PRO 194 HB2 0.01 0.11 -0.18 -0.04 2.28 2.17 3absA1 PRO 194 HB3 0.00 0.03 -0.06 -0.04 2.02 1.95 3absA1 PRO 194 HG2 0.01 0.02 -0.21 -0.04 2.03 1.81 3absA1 PRO 194 HG3 0.01 -0.01 -0.14 -0.04 2.03 1.84 3absA1 PRO 194 HD2 -0.02 0.24 -0.26 -0.04 3.68 3.59 3absA1 PRO 194 HD3 -0.03 0.13 -0.00 -0.04 3.65 3.70 3absA1 VAL 195 H 0.01 0.06 0.07 -0.55 8.24 7.83 3absA1 VAL 195 HA 0.01 0.15 0.48 -0.75 4.13 4.01 3absA1 VAL 195 HB 0.01 -0.09 -0.00 -0.04 2.12 2.00 3absA1 VAL 195 HG13 0.01 0.02 -0.12 -0.04 0.97 0.84 3absA1 VAL 195 HG23 0.01 0.04 -0.11 -0.04 0.95 0.85 3absA1 THR 196 H 0.01 0.06 -0.02 -0.55 8.28 7.78 3absA1 THR 196 HA 0.01 0.25 0.92 -0.75 4.39 4.81 3absA1 THR 196 HB 0.00 0.03 -0.03 -0.04 4.32 4.28 3absA1 THR 196 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 3absA1 ASP 197 H 0.01 0.25 0.02 -0.55 8.40 8.13 3absA1 ASP 197 HA 0.02 0.08 0.47 -0.75 4.63 4.45 3absA1 ASP 197 HB2 0.02 0.10 0.11 -0.04 2.71 2.90 3absA1 ASP 197 HB3 0.01 0.03 0.24 -0.04 2.70 2.94 3absA1 ASP 198 H 0.01 0.51 0.00 -0.55 8.40 8.37 3absA1 ASP 198 HA 0.00 0.20 0.85 -0.75 4.63 4.93 3absA1 ASP 198 HB2 0.00 0.11 -0.18 -0.04 2.71 2.60 3absA1 ASP 198 HB3 0.00 0.03 -0.07 -0.04 2.70 2.62 3absA1 VAL 199 H -0.00 0.24 0.16 -0.55 8.24 8.08 3absA1 VAL 199 HA -0.01 0.12 0.33 -0.75 4.13 3.81 3absA1 VAL 199 HB -0.01 -0.02 0.13 -0.04 2.12 2.18 3absA1 VAL 199 HG13 -0.02 0.03 -0.10 -0.04 0.97 0.84 3absA1 VAL 199 HG23 -0.01 0.03 0.06 -0.04 0.95 1.00 3absA1 GLU 200 H -0.00 0.09 -0.06 -0.55 8.60 8.08 3absA1 GLU 200 HA -0.01 0.16 0.46 -0.75 4.29 4.15 3absA1 GLU 200 HB2 -0.00 0.04 0.09 -0.04 2.09 2.17 3absA1 GLU 200 HB3 -0.00 -0.04 0.02 -0.04 1.99 1.93 3absA1 GLU 200 HG2 -0.00 -0.01 -0.06 -0.04 2.34 2.22 3absA1 GLU 200 HG3 -0.00 0.06 0.04 -0.04 2.34 2.40 3absA1 ASN 201 H 0.00 0.05 -0.32 -0.55 8.53 7.71 3absA1 ASN 201 HA 0.00 0.10 0.51 -0.75 4.76 4.61 3absA1 ASN 201 HB2 0.00 -0.03 0.08 -0.04 2.88 2.89 3absA1 ASN 201 HB3 0.00 0.12 0.14 -0.04 2.79 3.02 3absA1 ASN 201 HD21 0.01 -0.14 0.02 -0.04 7.03 6.87 3absA1 ASN 201 HD22 0.01 0.29 0.04 -0.04 7.74 8.04 3absA1 LEU 202 H 0.00 0.54 -0.02 -0.55 8.37 8.34 3absA1 LEU 202 HA 0.01 -0.01 0.44 -0.75 4.35 4.03 3absA1 LEU 202 HB2 -0.00 0.14 0.12 -0.04 1.64 1.86 3absA1 LEU 202 HB3 0.00 0.01 0.00 -0.04 1.64 1.62 3absA1 LEU 202 HG 0.01 0.13 -0.16 -0.04 1.64 1.58 3absA1 LEU 202 HD13 0.01 0.03 -0.22 -0.04 0.93 0.71 3absA1 LEU 202 HD23 0.01 -0.04 -0.04 -0.04 0.89 0.78 3absA1 SER 203 H -0.01 0.45 -0.16 -0.55 8.46 8.20 3absA1 SER 203 HA -0.01 0.06 0.42 -0.75 4.49 4.20 3absA1 SER 203 HB2 -0.01 0.08 0.14 -0.04 3.95 4.12 3absA1 SER 203 HB3 -0.01 0.03 0.01 -0.04 3.93 3.91 3absA1 ARG 204 H 0.00 0.35 -0.22 -0.55 8.46 8.04 3absA1 ARG 204 HA 0.01 0.06 0.48 -0.75 4.34 4.14 3absA1 ARG 204 HB2 0.01 0.05 0.14 -0.04 1.90 2.06 3absA1 ARG 204 HB3 0.01 0.09 0.18 -0.04 1.80 2.04 3absA1 ARG 204 HG2 0.01 -0.03 -0.12 -0.04 1.67 1.50 3absA1 ARG 204 HG3 0.01 -0.01 0.07 -0.04 1.67 1.71 3absA1 ARG 204 HD2 0.01 -0.06 0.02 -0.04 3.22 3.15 3absA1 ARG 204 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 3absA1 VAL 205 H 0.01 0.50 -0.09 -0.55 8.24 8.11 3absA1 VAL 205 HA 0.01 0.01 0.52 -0.75 4.13 3.92 3absA1 VAL 205 HB 0.01 0.10 0.19 -0.04 2.12 2.38 3absA1 VAL 205 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 3absA1 VAL 205 HG23 0.01 0.02 0.05 -0.04 0.95 0.99 3absA1 LEU 206 H 0.03 0.69 -0.03 -0.55 8.37 8.52 3absA1 LEU 206 HA 0.10 -0.03 0.44 -0.75 4.35 4.11 3absA1 LEU 206 HB2 0.02 0.08 0.17 -0.04 1.64 1.88 3absA1 LEU 206 HB3 0.07 0.05 0.03 -0.04 1.64 1.74 3absA1 LEU 206 HG 0.03 -0.02 0.04 -0.04 1.64 1.66 3absA1 LEU 206 HD13 -0.01 0.05 -0.12 -0.04 0.93 0.81 3absA1 LEU 206 HD23 0.11 -0.02 -0.09 -0.04 0.89 0.85 3absA1 ASP 207 H 0.03 0.63 -0.09 -0.55 8.40 8.42 3absA1 ASP 207 HA 0.07 0.05 0.47 -0.75 4.63 4.46 3absA1 ASP 207 HB2 0.02 0.05 0.16 -0.04 2.71 2.91 3absA1 ASP 207 HB3 0.02 -0.04 0.02 -0.04 2.70 2.66 3absA1 THR 208 H 0.03 0.39 -0.33 -0.55 8.28 7.82 3absA1 THR 208 HA 0.02 0.05 0.58 -0.75 4.39 4.28 3absA1 THR 208 HB 0.00 0.12 0.18 -0.04 4.32 4.58 3absA1 THR 208 HG23 -0.00 -0.03 0.01 -0.04 1.22 1.16 3absA1 ILE 209 H 0.01 0.51 -0.02 -0.55 8.25 8.20 3absA1 ILE 209 HA -0.12 0.01 0.44 -0.75 4.18 3.76 3absA1 ILE 209 HB -0.00 0.12 0.23 -0.04 1.89 2.20 3absA1 ILE 209 HG12 -0.08 -0.05 0.01 -0.04 1.49 1.33 3absA1 ILE 209 HG13 -0.03 0.16 0.10 -0.04 1.21 1.40 3absA1 ILE 209 HG23 -0.29 -0.02 -0.04 -0.04 0.93 0.55 3absA1 ILE 209 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.80 3absA1 TYR 210 H 0.16 0.80 0.02 -0.55 8.29 8.72 3absA1 TYR 210 HA -0.05 -0.01 0.50 -0.75 4.56 4.25 3absA1 TYR 210 HB2 -0.03 0.14 0.11 -0.04 3.06 3.24 3absA1 TYR 210 HB3 -0.03 0.01 0.06 -0.04 2.98 2.98 3absA1 TYR 210 HD2 -0.04 0.09 0.04 -0.04 7.15 7.21 3absA1 TYR 210 HE2 -0.05 0.05 -0.03 -0.04 6.85 6.79 3absA1 GLY 211 H 0.05 0.33 -0.51 -0.55 8.43 7.74 3absA1 GLY 211 HA2 0.03 0.03 0.58 -0.51 4.01 4.14 3absA1 GLY 211 HA3 0.02 0.07 0.35 -0.51 4.01 3.94 3absA1 VAL 212 H -0.04 0.38 -0.21 -0.55 8.24 7.82 3absA1 VAL 212 HA 0.10 0.08 0.57 -0.75 4.13 4.13 3absA1 VAL 212 HB -0.16 0.13 0.16 -0.04 2.12 2.20 3absA1 VAL 212 HG13 -0.12 -0.01 -0.10 -0.04 0.97 0.70 3absA1 VAL 212 HG23 -0.22 0.04 0.05 -0.04 0.95 0.78 3absA1 ILE 213 H -0.12 0.42 0.03 -0.55 8.25 8.03 3absA1 ILE 213 HA -0.13 0.02 0.36 -0.75 4.18 3.67 3absA1 ILE 213 HB -0.22 -0.02 0.12 -0.04 1.89 1.73 3absA1 ILE 213 HG12 -0.30 -0.01 -0.10 -0.04 1.49 1.04 3absA1 ILE 213 HG13 -0.33 0.17 0.00 -0.04 1.21 1.01 3absA1 ILE 213 HG23 -0.15 0.05 -0.12 -0.04 0.93 0.68 3absA1 ILE 213 HD13 -0.82 -0.01 -0.25 -0.04 0.88 -0.24 3absA1 ASP 214 H 0.02 0.53 -0.22 -0.55 8.40 8.17 3absA1 ASP 214 HA 0.02 0.06 0.46 -0.75 4.63 4.42 3absA1 ASP 214 HB2 0.02 0.08 0.13 -0.04 2.71 2.91 3absA1 ASP 214 HB3 0.01 -0.04 0.02 -0.04 2.70 2.65 3absA1 LYS 215 H -0.03 0.31 -0.27 -0.55 8.42 7.87 3absA1 LYS 215 HA -0.16 0.01 0.41 -0.75 4.32 3.82 3absA1 LYS 215 HB2 -0.14 0.11 0.20 -0.04 1.87 2.00 3absA1 LYS 215 HB3 -0.28 0.04 0.16 -0.04 1.79 1.67 3absA1 LYS 215 HG2 -1.11 0.03 -0.09 -0.04 1.46 0.25 3absA1 LYS 215 HG3 -0.33 -0.05 0.09 -0.04 1.46 1.12 3absA1 LYS 215 HD2 -0.14 -0.04 0.03 -0.04 1.69 1.49 3absA1 LYS 215 HD3 -0.23 -0.00 0.01 -0.04 1.68 1.42 3absA1 LYS 215 HE2 -0.40 0.06 0.01 -0.04 2.99 2.63 3absA1 LYS 215 HE3 -0.20 -0.05 0.02 -0.04 2.99 2.73 3absA1 PHE 216 H 0.14 0.33 -0.28 -0.55 8.34 7.98 3absA1 PHE 216 HA 0.19 0.21 0.85 -0.75 4.62 5.12 3absA1 PHE 216 HB2 0.35 0.02 0.01 -0.04 3.15 3.48 3absA1 PHE 216 HB3 0.64 -0.01 0.09 -0.04 3.06 3.74 3absA1 PHE 216 HD2 0.17 0.07 0.00 -0.04 7.28 7.49 3absA1 PHE 216 HE2 0.12 -0.04 -0.00 -0.04 7.38 7.42 3absA1 PHE 216 HZ -0.03 0.27 0.10 -0.04 7.32 7.62 3absA1 ASN 217 H 0.09 0.23 -0.37 -0.55 8.53 7.94 3absA1 ASN 217 HA 0.04 0.04 0.31 -0.75 4.76 4.39 3absA1 ASN 217 HB2 0.18 0.02 -0.36 -0.04 2.88 2.68 3absA1 ASN 217 HB3 0.14 -0.05 0.22 -0.04 2.79 3.06 3absA1 ASN 217 HD21 0.03 -0.05 0.01 -0.04 7.03 6.98 3absA1 ASN 217 HD22 0.04 -0.01 0.01 -0.04 7.74 7.74 3absA1 ILE 218 H -0.12 0.40 -0.04 -0.55 8.25 7.93 3absA1 ILE 218 HA -1.20 0.16 0.35 -0.75 4.18 2.73 3absA1 ILE 218 HB -0.40 -0.12 -0.03 -0.04 1.89 1.30 3absA1 ILE 218 HG12 -0.57 0.11 -0.20 -0.04 1.49 0.79 3absA1 ILE 218 HG13 -0.10 0.07 -0.06 -0.04 1.21 1.08 3absA1 ILE 218 HG23 -1.18 0.00 -0.25 -0.04 0.93 -0.55 3absA1 ILE 218 HD13 -0.20 -0.03 -0.20 -0.04 0.88 0.41 3absA1 PRO 219 HA -0.08 0.10 0.62 -0.51 4.44 4.58 3absA1 PRO 219 HB2 0.06 -0.14 0.01 -0.04 2.28 2.17 3absA1 PRO 219 HB3 0.01 0.07 0.09 -0.04 2.02 2.15 3absA1 PRO 219 HG2 0.10 0.09 -0.05 -0.04 2.03 2.13 3absA1 PRO 219 HG3 0.04 0.09 0.11 -0.04 2.03 2.23 3absA1 PRO 219 HD2 -0.44 -0.02 0.14 -0.04 3.68 3.31 3absA1 PRO 219 HD3 -0.41 0.35 0.33 -0.04 3.65 3.88 3absA1 THR 220 H -0.12 0.49 0.20 -0.55 8.28 8.30 3absA1 THR 220 HA -0.14 0.03 0.18 -0.75 4.39 3.71 3absA1 THR 220 HB -0.15 0.15 -0.10 -0.04 4.32 4.18 3absA1 THR 220 HG23 -0.24 -0.01 -0.33 -0.04 1.22 0.60 3absA1 GLN 221 H -0.19 0.25 0.12 -0.55 8.47 8.10 3absA1 GLN 221 HA -0.09 0.21 0.81 -0.75 4.36 4.53 3absA1 GLN 221 HB2 -0.07 -0.02 0.02 -0.04 2.15 2.04 3absA1 GLN 221 HB3 -0.13 0.13 -0.01 -0.04 2.02 1.96 3absA1 GLN 221 HG2 -0.15 -0.06 0.05 -0.04 2.40 2.20 3absA1 GLN 221 HG3 -0.24 0.05 -0.07 -0.04 2.39 2.09 3absA1 GLN 221 HE21 -0.17 -0.05 0.00 -0.04 6.97 6.71 3absA1 GLN 221 HE22 -0.07 0.62 -0.03 -0.04 7.69 8.18 3absA1 GLY 222 H 0.01 0.20 0.17 -0.55 8.43 8.27 3absA1 GLY 222 HA2 -0.14 0.23 0.96 -0.51 4.01 4.55 3absA1 GLY 222 HA3 -0.14 0.03 0.36 -0.51 4.01 3.75 3absA1 CYS 223 H -0.00 0.56 0.35 -0.55 8.50 8.86 3absA1 CYS 223 HA 0.07 0.18 0.64 -0.75 4.58 4.72 3absA1 CYS 223 HB2 0.08 0.05 -0.25 -0.04 2.97 2.80 3absA1 CYS 223 HB3 0.07 -0.10 -0.18 -0.04 2.97 2.71 3absA1 VAL 224 H 0.04 0.29 0.16 -0.55 8.24 8.19 3absA1 VAL 224 HA -0.01 0.26 0.99 -0.75 4.13 4.62 3absA1 VAL 224 HB 0.02 0.03 -0.01 -0.04 2.12 2.12 3absA1 VAL 224 HG13 0.02 -0.02 0.07 -0.04 0.97 1.00 3absA1 VAL 224 HG23 0.00 -0.02 -0.00 -0.04 0.95 0.89 3absA1 LEU 225 H -0.08 0.85 0.20 -0.55 8.37 8.80 3absA1 LEU 225 HA -0.03 0.14 0.26 -0.75 4.35 3.96 3absA1 LEU 225 HB2 -0.30 -0.02 -0.07 -0.04 1.64 1.20 3absA1 LEU 225 HB3 -0.70 -0.01 0.06 -0.04 1.64 0.94 3absA1 LEU 225 HG -0.97 0.03 -0.28 -0.04 1.64 0.38 3absA1 LEU 225 HD13 -0.12 -0.03 -0.50 -0.04 0.93 0.24 3absA1 LEU 225 HD23 -1.16 -0.01 -0.24 -0.04 0.89 -0.56 3absA1 ALA 226 H 0.04 0.26 -0.42 -0.55 8.40 7.74 3absA1 ALA 226 HA 0.05 0.13 0.59 -0.75 4.34 4.36 3absA1 ALA 226 HB3 0.05 -0.03 0.02 -0.04 1.41 1.40 3absA1 HIS 227 H 0.14 0.07 0.12 -0.55 8.41 8.20 3absA1 HIS 227 HA 0.01 0.15 0.57 -0.75 4.63 4.60 3absA1 HIS 227 HB2 0.00 0.09 0.18 -0.04 3.26 3.49 3absA1 HIS 227 HB3 0.00 -0.15 0.13 -0.04 3.20 3.14 3absA1 HIS 227 HD2 -0.01 0.06 0.11 -0.04 6.97 7.08 3absA1 HIS 227 HE1 -0.00 0.08 0.11 -0.04 7.75 7.90 3absA1 VAL 228 H -0.54 0.20 0.22 -0.55 8.24 7.57 3absA1 VAL 228 HA -0.05 0.17 0.38 -0.75 4.13 3.88 3absA1 VAL 228 HB -0.21 0.15 0.20 -0.04 2.12 2.21 3absA1 VAL 228 HG13 -0.26 -0.01 -0.01 -0.04 0.97 0.65 3absA1 VAL 228 HG23 -0.06 0.01 -0.07 -0.04 0.95 0.79 3absA1 THR 229 H 0.28 0.09 -0.28 -0.55 8.28 7.82 3absA1 THR 229 HA 0.06 0.12 0.39 -0.75 4.39 4.20 3absA1 THR 229 HB 0.07 0.04 0.01 -0.04 4.32 4.40 3absA1 THR 229 HG23 0.16 0.02 0.05 -0.04 1.22 1.41 3absA1 THR 230 H 0.11 0.21 -0.17 -0.55 8.28 7.89 3absA1 THR 230 HA 0.02 0.09 0.50 -0.75 4.39 4.24 3absA1 THR 230 HB 0.02 -0.06 -0.08 -0.04 4.32 4.15 3absA1 THR 230 HG23 0.03 0.03 -0.01 -0.04 1.22 1.23 3absA1 GLN 231 H 0.03 0.38 -0.24 -0.55 8.47 8.10 3absA1 GLN 231 HA 0.00 0.03 0.52 -0.75 4.36 4.16 3absA1 GLN 231 HB2 0.01 0.10 0.14 -0.04 2.15 2.36 3absA1 GLN 231 HB3 0.01 0.03 0.00 -0.04 2.02 2.03 3absA1 GLN 231 HG2 0.04 -0.00 0.10 -0.04 2.40 2.50 3absA1 GLN 231 HG3 0.05 -0.03 -0.11 -0.04 2.39 2.25 3absA1 GLN 231 HE21 0.14 0.28 0.09 -0.04 6.97 7.43 3absA1 GLN 231 HE22 0.06 -0.04 -0.59 -0.04 7.69 7.07 3absA1 ILE 232 H -0.00 0.54 -0.07 -0.55 8.25 8.17 3absA1 ILE 232 HA -0.04 0.07 0.38 -0.75 4.18 3.84 3absA1 ILE 232 HB -0.00 0.07 0.19 -0.04 1.89 2.10 3absA1 ILE 232 HG12 0.00 0.02 -0.02 -0.04 1.49 1.45 3absA1 ILE 232 HG13 -0.01 0.03 0.08 -0.04 1.21 1.28 3absA1 ILE 232 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.73 3absA1 ILE 232 HD13 0.00 -0.03 -0.09 -0.04 0.88 0.72 3absA1 GLU 233 H -0.02 0.42 -0.19 -0.55 8.60 8.27 3absA1 GLU 233 HA -0.06 0.06 0.35 -0.75 4.29 3.88 3absA1 GLU 233 HB2 -0.01 0.04 0.11 -0.04 2.09 2.18 3absA1 GLU 233 HB3 -0.02 -0.02 0.16 -0.04 1.99 2.07 3absA1 GLU 233 HG2 -0.02 -0.08 -0.02 -0.04 2.34 2.18 3absA1 GLU 233 HG3 -0.03 0.01 -0.24 -0.04 2.34 2.03 3absA1 ALA 234 H -0.04 0.49 -0.20 -0.55 8.40 8.10 3absA1 ALA 234 HA -0.06 -0.01 0.44 -0.75 4.34 3.96 3absA1 ALA 234 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.44 3absA1 ILE 235 H -0.10 0.57 -0.15 -0.55 8.25 8.02 3absA1 ILE 235 HA -0.16 0.22 0.43 -0.75 4.18 3.92 3absA1 ILE 235 HB -0.16 0.04 0.09 -0.04 1.89 1.82 3absA1 ILE 235 HG12 -0.07 0.07 -0.27 -0.04 1.49 1.18 3absA1 ILE 235 HG13 -0.07 -0.05 -0.05 -0.04 1.21 1.01 3absA1 ILE 235 HG23 -0.20 0.02 -0.18 -0.04 0.93 0.53 3absA1 ILE 235 HD13 -0.02 -0.03 -0.18 -0.04 0.88 0.60 3absA1 ARG 236 H -0.28 0.58 -0.10 -0.55 8.46 8.11 3absA1 ARG 236 HA -0.98 0.06 0.44 -0.75 4.34 3.11 3absA1 ARG 236 HB2 -0.16 0.08 0.15 -0.04 1.90 1.93 3absA1 ARG 236 HB3 -0.15 -0.06 -0.00 -0.04 1.80 1.54 3absA1 ARG 236 HG2 -0.28 0.00 0.03 -0.04 1.67 1.38 3absA1 ARG 236 HG3 -0.17 0.13 0.01 -0.04 1.67 1.60 3absA1 ARG 236 HD2 -0.04 -0.05 -0.04 -0.04 3.22 3.05 3absA1 ARG 236 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 3absA1 ARG 237 H -0.16 0.26 -0.43 -0.55 8.46 7.58 3absA1 ARG 237 HA -0.07 0.06 0.57 -0.75 4.34 4.15 3absA1 ARG 237 HB2 -0.07 0.05 0.12 -0.04 1.90 1.96 3absA1 ARG 237 HB3 -0.05 -0.09 0.11 -0.04 1.80 1.74 3absA1 ARG 237 HG2 -0.07 0.20 0.03 -0.04 1.67 1.79 3absA1 ARG 237 HG3 -0.04 -0.17 -0.03 -0.04 1.67 1.39 3absA1 ARG 237 HD2 -0.03 -0.07 0.01 -0.04 3.22 3.10 3absA1 ARG 237 HD3 -0.03 0.07 0.01 -0.04 3.22 3.22 3absA1 GLY 238 H -0.17 0.35 -0.36 -0.55 8.43 7.71 3absA1 GLY 238 HA2 -0.05 0.08 0.21 -0.51 4.01 3.74 3absA1 GLY 238 HA3 -0.04 0.09 0.77 -0.51 4.01 4.32 3absA1 ALA 239 H -0.09 0.40 0.10 -0.55 8.40 8.26 3absA1 ALA 239 HA -0.07 0.07 0.58 -0.75 4.34 4.17 3absA1 ALA 239 HB3 -0.06 -0.05 -0.14 -0.04 1.41 1.12 3absA1 PRO 240 HA -0.22 0.13 0.43 -0.51 4.44 4.27 3absA1 PRO 240 HB2 -1.17 -0.02 -0.07 -0.04 2.28 0.98 3absA1 PRO 240 HB3 -0.51 0.08 0.07 -0.04 2.02 1.62 3absA1 PRO 240 HG2 -0.13 -0.10 -0.02 -0.04 2.03 1.74 3absA1 PRO 240 HG3 -0.16 0.04 -0.05 -0.04 2.03 1.82 3absA1 PRO 240 HD2 -0.07 -0.02 0.19 -0.04 3.68 3.74 3absA1 PRO 240 HD3 -0.10 0.22 0.17 -0.04 3.65 3.89 3absA1 GLY 241 H -0.14 0.27 0.17 -0.55 8.43 8.19 3absA1 GLY 241 HA2 -0.04 0.05 0.69 -0.51 4.01 4.20 3absA1 GLY 241 HA3 -0.03 0.08 0.22 -0.51 4.01 3.76 3absA1 GLY 242 H 0.05 0.16 0.03 -0.55 8.43 8.12 3absA1 GLY 242 HA2 0.05 0.19 0.82 -0.51 4.01 4.56 3absA1 GLY 242 HA3 0.13 -0.01 0.49 -0.51 4.01 4.11 3absA1 LEU 243 H 0.04 0.42 0.20 -0.55 8.37 8.48 3absA1 LEU 243 HA 0.01 0.45 0.97 -0.75 4.35 5.03 3absA1 LEU 243 HB2 0.09 -0.13 -0.12 -0.04 1.64 1.44 3absA1 LEU 243 HB3 0.12 0.01 -0.21 -0.04 1.64 1.52 3absA1 LEU 243 HG -0.06 -0.06 -0.16 -0.04 1.64 1.32 3absA1 LEU 243 HD13 -0.01 0.00 -0.25 -0.04 0.93 0.64 3absA1 LEU 243 HD23 -0.14 0.01 -0.20 -0.04 0.89 0.53 3absA1 ILE 244 H 0.03 0.60 0.27 -0.55 8.25 8.60 3absA1 ILE 244 HA 0.06 0.08 0.91 -0.75 4.18 4.48 3absA1 ILE 244 HB -0.01 -0.00 0.08 -0.04 1.89 1.92 3absA1 ILE 244 HG12 0.02 -0.02 -0.16 -0.04 1.49 1.28 3absA1 ILE 244 HG13 0.02 0.08 -0.28 -0.04 1.21 0.98 3absA1 ILE 244 HG23 -0.00 -0.02 -0.07 -0.04 0.93 0.80 3absA1 ILE 244 HD13 0.02 0.02 -0.07 -0.04 0.88 0.81 3absA1 PHE 245 H 0.15 0.16 0.09 -0.55 8.34 8.19 3absA1 PHE 245 HA -0.12 0.42 0.83 -0.75 4.62 4.99 3absA1 PHE 245 HB2 -0.10 -0.03 -0.23 -0.04 3.15 2.75 3absA1 PHE 245 HB3 -0.08 0.01 -0.08 -0.04 3.06 2.87 3absA1 PHE 245 HD2 -0.64 0.09 -0.35 -0.04 7.28 6.33 3absA1 PHE 245 HE2 -0.35 -0.00 -0.27 -0.04 7.38 6.72 3absA1 PHE 245 HZ -0.26 -0.04 -0.17 -0.04 7.32 6.81 3absA1 GLN 246 H -0.78 0.59 0.32 -0.55 8.47 8.05 3absA1 GLN 246 HA -0.71 0.04 0.28 -0.75 4.36 3.20 3absA1 GLN 246 HB2 -0.21 0.07 0.03 -0.04 2.15 2.00 3absA1 GLN 246 HB3 -0.07 -0.00 -0.02 -0.04 2.02 1.89 3absA1 GLN 246 HG2 -0.22 -0.09 -0.02 -0.04 2.40 2.03 3absA1 GLN 246 HG3 -0.23 0.19 -0.18 -0.04 2.39 2.12 3absA1 GLN 246 HE21 -0.25 -0.02 0.10 -0.04 6.97 6.76 3absA1 GLN 246 HE22 -0.18 0.54 0.15 -0.04 7.69 8.16 3absA1 SER 247 H -0.55 0.15 0.08 -0.55 8.46 7.60 3absA1 SER 247 HA -0.28 0.09 0.84 -0.75 4.49 4.39 3absA1 SER 247 HB2 -0.54 -0.01 0.10 -0.04 3.95 3.46 3absA1 SER 247 HB3 -0.47 0.05 -0.03 -0.04 3.93 3.43 3absA1 ILE 248 H -0.05 0.42 0.26 -0.55 8.25 8.33 3absA1 ILE 248 HA 0.01 0.17 0.86 -0.75 4.18 4.47 3absA1 ILE 248 HB -0.19 0.01 -0.01 -0.04 1.89 1.65 3absA1 ILE 248 HG12 -0.10 0.06 0.01 -0.04 1.49 1.42 3absA1 ILE 248 HG13 -0.05 -0.10 -0.15 -0.04 1.21 0.87 3absA1 ILE 248 HG23 -0.59 0.04 -0.23 -0.04 0.93 0.11 3absA1 ILE 248 HD13 -0.23 0.02 -0.15 -0.04 0.88 0.48 3absA1 CYS 249 H -0.06 0.26 0.12 -0.55 8.50 8.27 3absA1 CYS 249 HA -0.04 0.14 0.67 -0.75 4.58 4.59 3absA1 CYS 249 HB2 -0.47 0.19 -0.34 -0.04 2.97 2.31 3absA1 CYS 249 HB3 -0.26 -0.08 -0.27 -0.04 2.97 2.32 3absA1 GLY 250 H -0.09 0.09 0.04 -0.55 8.43 7.92 3absA1 GLY 250 HA2 -0.09 0.20 0.14 -0.51 4.01 3.75 3absA1 GLY 250 HA3 -0.08 0.12 0.27 -0.51 4.01 3.81 3absA1 SER 251 H -0.08 0.10 -0.37 -0.55 8.46 7.57 3absA1 SER 251 HA -0.05 0.16 0.68 -0.75 4.49 4.53 3absA1 SER 251 HB2 0.13 -0.05 0.14 -0.04 3.95 4.13 3absA1 SER 251 HB3 0.08 0.19 -0.07 -0.04 3.93 4.09 3absA1 GLU 252 H -0.05 0.18 0.19 -0.55 8.60 8.38 3absA1 GLU 252 HA -0.06 0.13 0.54 -0.75 4.29 4.15 3absA1 GLU 252 HB2 -0.07 -0.28 0.29 -0.04 2.09 1.99 3absA1 GLU 252 HB3 -0.04 0.13 0.23 -0.04 1.99 2.27 3absA1 GLU 252 HG2 -0.03 0.09 -0.08 -0.04 2.34 2.28 3absA1 GLU 252 HG3 -0.04 0.01 0.12 -0.04 2.34 2.38 3absA1 LYS 253 H 0.08 0.12 -0.03 -0.55 8.42 8.03 3absA1 LYS 253 HA -0.00 0.15 0.44 -0.75 4.32 4.15 3absA1 LYS 253 HB2 0.18 0.04 0.11 -0.04 1.87 2.16 3absA1 LYS 253 HB3 0.10 -0.05 0.03 -0.04 1.79 1.82 3absA1 LYS 253 HG2 -0.06 0.03 -0.14 -0.04 1.46 1.26 3absA1 LYS 253 HG3 0.00 0.02 0.03 -0.04 1.46 1.48 3absA1 LYS 253 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.61 3absA1 LYS 253 HD3 -0.23 -0.02 -0.12 -0.04 1.68 1.26 3absA1 LYS 253 HE2 -0.10 0.18 -0.04 -0.04 2.99 2.99 3absA1 LYS 253 HE3 -0.05 -0.06 0.00 -0.04 2.99 2.84 3absA1 GLY 254 H -0.05 -0.01 -0.35 -0.55 8.43 7.47 3absA1 GLY 254 HA2 -0.27 0.14 0.43 -0.51 4.01 3.80 3absA1 GLY 254 HA3 -0.23 -0.09 0.20 -0.51 4.01 3.39 3absA1 LEU 255 H -0.13 0.44 -0.17 -0.55 8.37 7.96 3absA1 LEU 255 HA -0.14 0.05 0.56 -0.75 4.35 4.07 3absA1 LEU 255 HB2 -0.06 0.08 0.18 -0.04 1.64 1.80 3absA1 LEU 255 HB3 -0.04 0.11 0.04 -0.04 1.64 1.71 3absA1 LEU 255 HG -0.10 0.09 0.02 -0.04 1.64 1.61 3absA1 LEU 255 HD13 -0.07 -0.03 -0.10 -0.04 0.93 0.70 3absA1 LEU 255 HD23 -0.07 0.01 0.03 -0.04 0.89 0.82 3absA1 LYS 256 H -0.07 0.40 -0.16 -0.55 8.42 8.03 3absA1 LYS 256 HA -0.00 0.03 0.56 -0.75 4.32 4.16 3absA1 LYS 256 HB2 -0.03 0.03 0.21 -0.04 1.87 2.03 3absA1 LYS 256 HB3 -0.02 0.03 0.00 -0.04 1.79 1.76 3absA1 LYS 256 HG2 -0.01 -0.00 0.03 -0.04 1.46 1.44 3absA1 LYS 256 HG3 -0.01 0.00 0.03 -0.04 1.46 1.44 3absA1 LYS 256 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.56 3absA1 LYS 256 HD3 -0.02 0.04 -0.15 -0.04 1.68 1.51 3absA1 LYS 256 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 3absA1 LYS 256 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.96 3absA1 GLU 257 H -0.13 0.32 -0.26 -0.55 8.60 7.98 3absA1 GLU 257 HA -0.01 0.08 0.53 -0.75 4.29 4.13 3absA1 GLU 257 HB2 -0.13 0.05 0.15 -0.04 2.09 2.11 3absA1 GLU 257 HB3 -0.37 0.17 0.16 -0.04 1.99 1.90 3absA1 GLU 257 HG2 -0.08 -0.06 -0.06 -0.04 2.34 2.09 3absA1 GLU 257 HG3 0.09 0.01 -0.12 -0.04 2.34 2.28 3absA1 PHE 258 H -0.07 0.23 -0.29 -0.55 8.34 7.65 3absA1 PHE 258 HA 0.04 0.11 0.53 -0.75 4.62 4.54 3absA1 PHE 258 HB2 -0.02 0.02 0.08 -0.04 3.15 3.19 3absA1 PHE 258 HB3 0.01 -0.04 0.09 -0.04 3.06 3.08 3absA1 PHE 258 HD2 -0.03 0.09 -0.31 -0.04 7.28 6.98 3absA1 PHE 258 HE2 -0.03 0.07 -0.29 -0.04 7.38 7.09 3absA1 PHE 258 HZ -0.03 -0.09 -0.13 -0.04 7.32 7.03 3absA1 GLY 259 H 0.11 0.16 -0.67 -0.55 8.43 7.48 3absA1 GLY 259 HA2 0.06 0.06 0.27 -0.51 4.01 3.89 3absA1 GLY 259 HA3 0.08 0.02 0.46 -0.51 4.01 4.06 3absA1 VAL 260 H 0.09 0.77 0.09 -0.55 8.24 8.65 3absA1 VAL 260 HA 0.08 0.10 0.88 -0.75 4.13 4.44 3absA1 VAL 260 HB 0.03 -0.03 0.09 -0.04 2.12 2.17 3absA1 VAL 260 HG13 -0.07 -0.04 -0.22 -0.04 0.97 0.60 3absA1 VAL 260 HG23 0.01 0.04 -0.17 -0.04 0.95 0.79 3absA1 GLU 261 H 0.02 0.18 0.18 -0.55 8.60 8.43 3absA1 GLU 261 HA -0.01 0.21 0.79 -0.75 4.29 4.53 3absA1 GLU 261 HB2 0.01 -0.08 0.08 -0.04 2.09 2.05 3absA1 GLU 261 HB3 0.00 -0.01 0.12 -0.04 1.99 2.06 3absA1 GLU 261 HG2 0.00 0.07 -0.05 -0.04 2.34 2.32 3absA1 GLU 261 HG3 0.02 0.01 -0.26 -0.04 2.34 2.07 3absA1 LEU 262 H -0.01 0.22 0.11 -0.55 8.37 8.14 3absA1 LEU 262 HA -0.00 0.12 0.40 -0.75 4.35 4.11 3absA1 LEU 262 HB2 0.00 -0.04 0.13 -0.04 1.64 1.69 3absA1 LEU 262 HB3 0.07 0.10 -0.05 -0.04 1.64 1.72 3absA1 LEU 262 HG 0.12 0.11 0.01 -0.04 1.64 1.84 3absA1 LEU 262 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.78 3absA1 LEU 262 HD23 -0.06 0.02 -0.05 -0.04 0.89 0.76 3absA1 ALA 263 H 0.02 0.05 -0.30 -0.55 8.40 7.62 3absA1 ALA 263 HA 0.06 0.16 0.45 -0.75 4.34 4.25 3absA1 ALA 263 HB3 0.02 0.03 0.02 -0.04 1.41 1.45 3absA1 MET 264 H 0.00 0.29 -0.26 -0.55 8.47 7.95 3absA1 MET 264 HA 0.01 0.11 0.46 -0.75 4.52 4.34 3absA1 MET 264 HB2 -0.03 0.16 0.14 -0.04 2.15 2.38 3absA1 MET 264 HB3 -0.02 -0.00 -0.01 -0.04 2.03 1.96 3absA1 MET 264 HG2 0.03 0.05 0.03 -0.04 2.63 2.70 3absA1 MET 264 HG3 0.02 -0.10 0.07 -0.04 2.56 2.51 3absA1 MET 264 HE3 0.07 0.05 0.04 -0.04 2.10 2.21 3absA1 LEU 265 H -0.08 0.23 -0.22 -0.55 8.37 7.75 3absA1 LEU 265 HA -0.12 0.08 0.48 -0.75 4.35 4.04 3absA1 LEU 265 HB2 -0.55 0.12 0.07 -0.04 1.64 1.24 3absA1 LEU 265 HB3 -0.83 0.08 -0.01 -0.04 1.64 0.84 3absA1 LEU 265 HG -0.20 -0.03 -0.02 -0.04 1.64 1.35 3absA1 LEU 265 HD13 -0.48 0.01 -0.09 -0.04 0.93 0.33 3absA1 LEU 265 HD23 -0.11 0.00 -0.12 -0.04 0.89 0.63 3absA1 ASP 266 H 0.07 0.31 -0.14 -0.55 8.40 8.09 3absA1 ASP 266 HA 0.22 0.13 0.51 -0.75 4.63 4.74 3absA1 ASP 266 HB2 0.10 0.03 0.14 -0.04 2.71 2.94 3absA1 ASP 266 HB3 0.11 0.02 0.01 -0.04 2.70 2.80 3absA1 GLU 267 H 0.04 0.37 -0.28 -0.55 8.60 8.18 3absA1 GLU 267 HA 0.05 0.05 0.47 -0.75 4.29 4.11 3absA1 GLU 267 HB2 0.03 0.08 0.13 -0.04 2.09 2.30 3absA1 GLU 267 HB3 0.02 0.07 0.12 -0.04 1.99 2.16 3absA1 GLU 267 HG2 0.04 -0.02 -0.05 -0.04 2.34 2.27 3absA1 GLU 267 HG3 0.04 0.01 0.04 -0.04 2.34 2.38 3absA1 ALA 268 H 0.01 0.40 -0.25 -0.55 8.40 8.02 3absA1 ALA 268 HA 0.02 -0.01 0.47 -0.75 4.34 4.06 3absA1 ALA 268 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 3absA1 ARG 269 H 0.06 0.42 -0.23 -0.55 8.46 8.16 3absA1 ARG 269 HA 0.05 0.04 0.46 -0.75 4.34 4.14 3absA1 ARG 269 HB2 0.11 0.10 0.20 -0.04 1.90 2.27 3absA1 ARG 269 HB3 0.07 0.01 -0.04 -0.04 1.80 1.80 3absA1 ARG 269 HG2 0.09 -0.02 0.07 -0.04 1.67 1.77 3absA1 ARG 269 HG3 0.19 -0.00 0.07 -0.04 1.67 1.89 3absA1 ARG 269 HD2 0.06 0.02 0.02 -0.04 3.22 3.28 3absA1 ARG 269 HD3 0.12 0.10 0.03 -0.04 3.22 3.44 3absA1 ALA 270 H 0.06 0.34 -0.21 -0.55 8.40 8.05 3absA1 ALA 270 HA 0.03 0.07 0.40 -0.75 4.34 4.09 3absA1 ALA 270 HB3 0.05 0.01 0.09 -0.04 1.41 1.52 3absA1 VAL 271 H 0.07 0.58 -0.08 -0.55 8.24 8.27 3absA1 VAL 271 HA 0.26 0.05 0.51 -0.75 4.13 4.20 3absA1 VAL 271 HB 0.06 0.06 0.15 -0.04 2.12 2.36 3absA1 VAL 271 HG13 0.05 -0.01 -0.14 -0.04 0.97 0.82 3absA1 VAL 271 HG23 0.09 -0.01 0.02 -0.04 0.95 1.01 3absA1 GLY 272 H 0.06 0.53 -0.22 -0.55 8.43 8.26 3absA1 GLY 272 HA2 0.06 -0.04 0.41 -0.51 4.01 3.93 3absA1 GLY 272 HA3 0.04 0.09 0.28 -0.51 4.01 3.90 3absA1 ALA 273 H 0.03 0.41 -0.18 -0.55 8.40 8.12 3absA1 ALA 273 HA -0.01 0.11 0.46 -0.75 4.34 4.15 3absA1 ALA 273 HB3 -0.00 0.00 0.09 -0.04 1.41 1.46 3absA1 GLU 274 H -0.00 0.26 -0.30 -0.55 8.60 8.02 3absA1 GLU 274 HA -0.19 0.07 0.56 -0.75 4.29 3.97 3absA1 GLU 274 HB2 -0.13 0.02 0.12 -0.04 2.09 2.05 3absA1 GLU 274 HB3 -0.27 0.03 0.13 -0.04 1.99 1.84 3absA1 GLU 274 HG2 -1.01 0.03 -0.04 -0.04 2.34 1.27 3absA1 GLU 274 HG3 -0.33 -0.04 0.06 -0.04 2.34 2.00 3absA1 PHE 275 H 0.10 0.28 -0.12 -0.55 8.34 8.05 3absA1 PHE 275 HA -0.03 0.19 0.85 -0.75 4.62 4.88 3absA1 PHE 275 HB2 -0.03 0.09 0.01 -0.04 3.15 3.19 3absA1 PHE 275 HB3 -0.04 -0.04 -0.04 -0.04 3.06 2.89 3absA1 PHE 275 HD2 -0.02 0.05 0.02 -0.04 7.28 7.29 3absA1 PHE 275 HE2 -0.01 -0.05 -0.01 -0.04 7.38 7.27 3absA1 PHE 275 HZ -0.01 -0.05 0.00 -0.04 7.32 7.22 3absA1 ASN 276 H 0.07 0.43 0.13 -0.55 8.53 8.61 3absA1 ASN 276 HA 0.02 -0.02 0.42 -0.75 4.76 4.43 3absA1 ASN 276 HB2 0.01 0.21 0.18 -0.04 2.88 3.24 3absA1 ASN 276 HB3 -0.01 0.07 -0.11 -0.04 2.79 2.70 3absA1 ASN 276 HD21 0.02 -0.19 -0.28 -0.04 7.03 6.53 3absA1 ASN 276 HD22 0.00 0.57 -0.10 -0.04 7.74 8.17 3absA1 ARG 277 H -0.04 0.64 0.35 -0.55 8.46 8.86 3absA1 ARG 277 HA -0.02 0.13 0.57 -0.75 4.34 4.27 3absA1 ARG 277 HB2 -0.00 -0.07 0.29 -0.04 1.90 2.08 3absA1 ARG 277 HB3 -0.01 -0.03 0.15 -0.04 1.80 1.86 3absA1 ARG 277 HG2 -0.06 0.13 0.06 -0.04 1.67 1.76 3absA1 ARG 277 HG3 -0.16 -0.06 0.16 -0.04 1.67 1.57 3absA1 ARG 277 HD2 -0.06 0.03 0.03 -0.04 3.22 3.17 3absA1 ARG 277 HD3 -0.16 -0.05 0.04 -0.04 3.22 3.01 3absA1 ILE 278 H -0.03 0.63 -0.05 -0.55 8.25 8.25 3absA1 ILE 278 HA -0.08 0.01 0.81 -0.75 4.18 4.16 3absA1 ILE 278 HB -0.06 0.13 -0.08 -0.04 1.89 1.84 3absA1 ILE 278 HG12 -0.04 -0.07 -0.46 -0.04 1.49 0.87 3absA1 ILE 278 HG13 -0.07 0.03 -0.14 -0.04 1.21 0.99 3absA1 ILE 278 HG23 -0.14 -0.01 -0.27 -0.04 0.93 0.47 3absA1 ILE 278 HD13 -0.13 -0.03 -0.13 -0.04 0.88 0.55 3absA1 ALA 279 H -0.07 0.06 -0.01 -0.55 8.40 7.83 3absA1 ALA 279 HA -0.03 0.10 0.53 -0.75 4.34 4.18 3absA1 ALA 279 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.43 3absA1 GLY 280 H -0.09 0.19 -0.10 -0.55 8.43 7.89 3absA1 GLY 280 HA2 -0.03 0.03 0.41 -0.51 4.01 3.92 3absA1 GLY 280 HA3 -0.05 0.06 0.20 -0.51 4.01 3.71 3absA1 GLU 281 H -0.00 0.11 0.23 -0.55 8.60 8.40 3absA1 GLU 281 HA -0.01 0.24 0.65 -0.75 4.29 4.41 3absA1 GLU 281 HB2 0.00 -0.05 0.08 -0.04 2.09 2.08 3absA1 GLU 281 HB3 0.01 0.01 0.07 -0.04 1.99 2.05 3absA1 GLU 281 HG2 0.00 -0.03 0.06 -0.04 2.34 2.33 3absA1 GLU 281 HG3 0.00 0.01 0.15 -0.04 2.34 2.47 3absA1 ASN 282 H -0.02 0.38 0.06 -0.55 8.53 8.41 3absA1 ASN 282 HA 0.04 0.24 1.01 -0.75 4.76 5.29 3absA1 ASN 282 HB2 0.23 -0.09 -0.01 -0.04 2.88 2.97 3absA1 ASN 282 HB3 0.16 -0.04 -0.23 -0.04 2.79 2.64 3absA1 ASN 282 HD21 0.05 -0.06 -0.06 -0.04 7.03 6.91 3absA1 ASN 282 HD22 0.06 0.56 0.03 -0.04 7.74 8.35 3absA1 CYS 283 H 0.02 0.11 0.21 -0.55 8.50 8.29 3absA1 CYS 283 HA -0.07 0.16 0.84 -0.75 4.58 4.75 3absA1 CYS 283 HB2 -0.03 0.13 0.14 -0.04 2.97 3.18 3absA1 CYS 283 HB3 -0.05 0.11 -0.27 -0.04 2.97 2.72 3absA1 LEU 284 H -0.00 0.05 0.23 -0.55 8.37 8.10 3absA1 LEU 284 HA -0.09 0.25 0.94 -0.75 4.35 4.69 3absA1 LEU 284 HB2 -0.16 0.03 0.05 -0.04 1.64 1.51 3absA1 LEU 284 HB3 -0.56 -0.01 0.02 -0.04 1.64 1.05 3absA1 LEU 284 HG -0.00 0.00 -0.03 -0.04 1.64 1.57 3absA1 LEU 284 HD13 0.10 0.05 -0.03 -0.04 0.93 1.01 3absA1 LEU 284 HD23 -0.04 -0.01 -0.15 -0.04 0.89 0.64 3absA1 TYR 285 H -0.27 0.55 0.25 -0.55 8.29 8.27 3absA1 TYR 285 HA -0.15 0.35 0.82 -0.75 4.56 4.83 3absA1 TYR 285 HB2 0.02 0.05 -0.37 -0.04 3.06 2.73 3absA1 TYR 285 HB3 0.09 -0.05 -0.25 -0.04 2.98 2.73 3absA1 TYR 285 HD2 0.09 0.10 -0.23 -0.04 7.15 7.07 3absA1 TYR 285 HE2 0.08 -0.04 -0.30 -0.04 6.85 6.54 3absA1 PHE 286 H 0.22 0.47 0.25 -0.55 8.34 8.73 3absA1 PHE 286 HA -0.33 0.29 1.04 -0.75 4.62 4.86 3absA1 PHE 286 HB2 0.08 -0.03 -0.01 -0.04 3.15 3.14 3absA1 PHE 286 HB3 -0.05 -0.01 0.04 -0.04 3.06 2.99 3absA1 PHE 286 HD2 -0.10 0.11 -0.01 -0.04 7.28 7.24 3absA1 PHE 286 HE2 -0.04 0.07 -0.10 -0.04 7.38 7.27 3absA1 PHE 286 HZ -0.20 0.03 -0.10 -0.04 7.32 7.02 3absA1 GLU 287 H -0.05 0.29 0.21 -0.55 8.60 8.50 3absA1 GLU 287 HA 0.18 0.30 0.85 -0.75 4.29 4.87 3absA1 GLU 287 HB2 0.28 -0.05 -0.01 -0.04 2.09 2.27 3absA1 GLU 287 HB3 0.04 0.01 0.01 -0.04 1.99 2.00 3absA1 GLU 287 HG2 0.18 0.10 0.00 -0.04 2.34 2.58 3absA1 GLU 287 HG3 0.01 -0.01 -0.35 -0.04 2.34 1.95 3absA1 THR 288 H 0.11 0.47 0.30 -0.55 8.28 8.60 3absA1 THR 288 HA 0.06 0.24 0.83 -0.75 4.39 4.77 3absA1 THR 288 HB 0.06 -0.12 0.07 -0.04 4.32 4.30 3absA1 THR 288 HG23 0.19 0.03 -0.41 -0.04 1.22 0.99 3absA1 GLY 289 H 0.04 0.17 0.09 -0.55 8.43 8.18 3absA1 GLY 289 HA2 0.09 -0.03 0.28 -0.51 4.01 3.84 3absA1 GLY 289 HA3 0.07 0.26 0.64 -0.51 4.01 4.46 3absA1 GLN 290 H 0.06 0.19 0.11 -0.55 8.47 8.29 3absA1 GLN 290 HA -0.02 0.01 0.44 -0.75 4.36 4.03 3absA1 GLN 290 HB2 0.06 0.08 0.09 -0.04 2.15 2.35 3absA1 GLN 290 HB3 0.03 -0.06 -0.02 -0.04 2.02 1.92 3absA1 GLN 290 HG2 0.02 0.09 -0.07 -0.04 2.40 2.40 3absA1 GLN 290 HG3 0.06 0.00 0.05 -0.04 2.39 2.46 3absA1 GLN 290 HE21 0.08 0.06 0.04 -0.04 6.97 7.10 3absA1 GLN 290 HE22 0.09 0.06 0.02 -0.04 7.69 7.82 3absA1 GLY 291 H -0.13 0.07 0.19 -0.55 8.43 8.01 3absA1 GLY 291 HA2 -0.55 -0.00 0.34 -0.51 4.01 3.29 3absA1 GLY 291 HA3 -0.72 0.26 0.73 -0.51 4.01 3.78 3absA1 SER 292 H -0.12 0.38 -0.14 -0.55 8.46 8.02 3absA1 SER 292 HA -0.06 0.15 0.26 -0.75 4.49 4.09 3absA1 SER 292 HB2 0.19 0.09 -0.03 -0.04 3.95 4.16 3absA1 SER 292 HB3 0.07 0.12 0.00 -0.04 3.93 4.08 3absA1 ALA 293 H -0.12 0.06 -0.12 -0.55 8.40 7.67 3absA1 ALA 293 HA -0.15 0.14 0.40 -0.75 4.34 3.98 3absA1 ALA 293 HB3 -0.08 0.03 -0.12 -0.04 1.41 1.19 3absA1 LEU 294 H -0.16 0.03 -0.27 -0.55 8.37 7.42 3absA1 LEU 294 HA -0.08 -0.03 0.44 -0.75 4.35 3.92 3absA1 LEU 294 HB2 -0.06 -0.05 0.04 -0.04 1.64 1.52 3absA1 LEU 294 HB3 -0.22 0.06 0.06 -0.04 1.64 1.49 3absA1 LEU 294 HG 0.14 0.09 -0.20 -0.04 1.64 1.63 3absA1 LEU 294 HD13 0.02 0.01 0.00 -0.04 0.93 0.92 3absA1 LEU 294 HD23 0.17 -0.01 -0.02 -0.04 0.89 0.99 3absA1 SER 295 H -0.18 0.35 -0.32 -0.55 8.46 7.76 3absA1 SER 295 HA 0.11 0.09 0.46 -0.75 4.49 4.39 3absA1 SER 295 HB2 0.07 -0.04 0.02 -0.04 3.95 3.97 3absA1 SER 295 HB3 -0.01 0.11 0.09 -0.04 3.93 4.09 3absA1 ALA 296 H -0.09 0.20 -0.33 -0.55 8.40 7.64 3absA1 ALA 296 HA -0.05 0.17 0.51 -0.75 4.34 4.22 3absA1 ALA 296 HB3 -0.17 -0.01 0.07 -0.04 1.41 1.26 3absA1 GLY 297 H -0.08 0.24 -0.67 -0.55 8.43 7.37 3absA1 GLY 297 HA2 -0.12 0.03 0.28 -0.51 4.01 3.69 3absA1 GLY 297 HA3 -0.12 0.13 0.52 -0.51 4.01 4.03 3absA1 ALA 298 H -0.18 0.63 -0.02 -0.55 8.40 8.28 3absA1 ALA 298 HA -0.66 0.24 0.73 -0.75 4.34 3.90 3absA1 ALA 298 HB3 -0.11 -0.01 -0.14 -0.04 1.41 1.10 3absA1 ASN 299 H -0.23 0.16 -0.17 -0.55 8.53 7.74 3absA1 ASN 299 HA 0.02 0.14 0.67 -0.75 4.76 4.83 3absA1 ASN 299 HB2 -0.01 0.26 -0.02 -0.04 2.88 3.07 3absA1 ASN 299 HB3 -0.06 -0.20 -0.26 -0.04 2.79 2.23 3absA1 ASN 299 HD21 -0.02 0.12 -0.07 -0.04 7.03 7.02 3absA1 ASN 299 HD22 -0.00 0.37 -0.12 -0.04 7.74 7.94 3absA1 PHE 300 H -0.39 0.09 -0.13 -0.55 8.34 7.36 3absA1 PHE 300 HA -0.02 0.09 0.26 -0.75 4.62 4.19 3absA1 PHE 300 HB2 -0.03 0.11 -0.24 -0.04 3.15 2.94 3absA1 PHE 300 HB3 -0.02 0.08 0.14 -0.04 3.06 3.23 3absA1 PHE 300 HD2 -0.03 0.06 -0.25 -0.04 7.28 7.02 3absA1 PHE 300 HE2 -0.04 -0.05 -0.00 -0.04 7.38 7.24 3absA1 PHE 300 HZ -0.04 -0.03 0.03 -0.04 7.32 7.24 3absA1 GLY 301 H 0.01 0.02 -0.20 -0.55 8.43 7.71 3absA1 GLY 301 HA2 0.03 0.07 0.22 -0.51 4.01 3.82 3absA1 GLY 301 HA3 0.05 0.12 0.46 -0.51 4.01 4.13 3absA1 ALA 302 H 0.06 0.34 -0.52 -0.55 8.40 7.74 3absA1 ALA 302 HA 0.03 0.18 0.80 -0.75 4.34 4.60 3absA1 ALA 302 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 3absA1 ASP 303 H 0.02 0.19 0.12 -0.55 8.40 8.18 3absA1 ASP 303 HA 0.02 0.14 0.47 -0.75 4.63 4.50 3absA1 ASP 303 HB2 0.02 -0.08 0.15 -0.04 2.71 2.76 3absA1 ASP 303 HB3 0.02 0.19 0.14 -0.04 2.70 3.00 3absA1 GLN 304 H 0.01 0.21 0.13 -0.55 8.47 8.28 3absA1 GLN 304 HA -0.03 0.08 0.32 -0.75 4.36 3.97 3absA1 GLN 304 HB2 -0.04 -0.23 0.15 -0.04 2.15 1.99 3absA1 GLN 304 HB3 -0.03 0.08 0.09 -0.04 2.02 2.12 3absA1 GLN 304 HG2 0.03 -0.01 0.10 -0.04 2.40 2.48 3absA1 GLN 304 HG3 0.03 0.07 -0.10 -0.04 2.39 2.35 3absA1 GLN 304 HE21 0.14 0.41 0.05 -0.04 6.97 7.52 3absA1 GLN 304 HE22 0.08 0.01 -0.03 -0.04 7.69 7.71 3absA1 VAL 305 H 0.01 0.15 -0.16 -0.55 8.24 7.69 3absA1 VAL 305 HA 0.02 0.09 0.49 -0.75 4.13 3.98 3absA1 VAL 305 HB 0.03 0.04 0.04 -0.04 2.12 2.19 3absA1 VAL 305 HG13 0.06 0.05 -0.14 -0.04 0.97 0.90 3absA1 VAL 305 HG23 0.04 0.00 0.01 -0.04 0.95 0.97 3absA1 THR 306 H 0.00 0.12 -0.21 -0.55 8.28 7.64 3absA1 THR 306 HA -0.00 0.14 0.39 -0.75 4.39 4.16 3absA1 THR 306 HB -0.00 0.06 0.01 -0.04 4.32 4.35 3absA1 THR 306 HG23 -0.00 0.02 -0.05 -0.04 1.22 1.14 3absA1 MET 307 H -0.03 0.36 -0.24 -0.55 8.47 8.01 3absA1 MET 307 HA -0.05 0.11 0.41 -0.75 4.52 4.24 3absA1 MET 307 HB2 -0.05 -0.03 0.05 -0.04 2.15 2.07 3absA1 MET 307 HB3 -0.06 -0.13 -0.04 -0.04 2.03 1.76 3absA1 MET 307 HG2 -0.01 0.27 -0.13 -0.04 2.63 2.72 3absA1 MET 307 HG3 -0.02 -0.12 -0.09 -0.04 2.56 2.29 3absA1 MET 307 HE3 0.00 0.01 -0.13 -0.04 2.10 1.95 3absA1 GLU 308 H -0.07 0.40 -0.37 -0.55 8.60 8.01 3absA1 GLU 308 HA -0.20 -0.03 0.43 -0.75 4.29 3.74 3absA1 GLU 308 HB2 -0.06 -0.09 0.06 -0.04 2.09 1.96 3absA1 GLU 308 HB3 -0.06 0.17 0.16 -0.04 1.99 2.23 3absA1 GLU 308 HG2 0.06 0.00 -0.06 -0.04 2.34 2.30 3absA1 GLU 308 HG3 -0.29 0.12 -0.25 -0.04 2.34 1.88 3absA1 ALA 309 H -0.13 0.45 -0.24 -0.55 8.40 7.94 3absA1 ALA 309 HA -0.34 0.10 0.40 -0.75 4.34 3.74 3absA1 ALA 309 HB3 0.01 0.05 0.04 -0.04 1.41 1.47 3absA1 ARG 310 H -0.13 0.35 -0.36 -0.55 8.46 7.77 3absA1 ARG 310 HA -0.06 0.01 0.44 -0.75 4.34 3.98 3absA1 ARG 310 HB2 -0.08 0.12 0.17 -0.04 1.90 2.06 3absA1 ARG 310 HB3 -0.07 0.04 0.07 -0.04 1.80 1.80 3absA1 ARG 310 HG2 -0.05 -0.06 0.03 -0.04 1.67 1.55 3absA1 ARG 310 HG3 -0.05 0.13 -0.00 -0.04 1.67 1.72 3absA1 ARG 310 HD2 -0.03 -0.12 -0.03 -0.04 3.22 3.00 3absA1 ARG 310 HD3 -0.04 -0.05 -0.06 -0.04 3.22 3.03 3absA1 ASN 311 H -0.24 0.29 -0.43 -0.55 8.53 7.60 3absA1 ASN 311 HA -0.10 0.03 0.30 -0.75 4.76 4.23 3absA1 ASN 311 HB2 -0.42 0.41 0.10 -0.04 2.88 2.92 3absA1 ASN 311 HB3 -0.08 0.01 -0.21 -0.04 2.79 2.47 3absA1 ASN 311 HD21 -0.05 -0.06 -0.01 -0.04 7.03 6.87 3absA1 ASN 311 HD22 -0.14 -0.01 0.03 -0.04 7.74 7.58 3absA1 TYR 312 H -0.35 0.31 -0.34 -0.55 8.29 7.36 3absA1 TYR 312 HA 0.04 0.02 0.29 -0.75 4.56 4.17 3absA1 TYR 312 HB2 0.00 0.14 -0.00 -0.04 3.06 3.16 3absA1 TYR 312 HB3 0.02 0.10 -0.03 -0.04 2.98 3.02 3absA1 TYR 312 HD2 0.03 0.01 -0.30 -0.04 7.15 6.85 3absA1 TYR 312 HE2 0.05 -0.08 -0.16 -0.04 6.85 6.62 3absA1 GLY 313 H 0.03 0.25 -0.23 -0.55 8.43 7.94 3absA1 GLY 313 HA2 0.05 0.20 0.44 -0.51 4.01 4.19 3absA1 GLY 313 HA3 0.01 -0.08 0.27 -0.51 4.01 3.71 3absA1 LEU 314 H -0.00 0.35 -0.30 -0.55 8.37 7.88 3absA1 LEU 314 HA 0.00 0.05 0.43 -0.75 4.35 4.09 3absA1 LEU 314 HB2 -0.05 -0.07 0.05 -0.04 1.64 1.53 3absA1 LEU 314 HB3 -0.06 0.10 0.11 -0.04 1.64 1.75 3absA1 LEU 314 HG -0.10 0.05 -0.31 -0.04 1.64 1.24 3absA1 LEU 314 HD13 0.07 -0.02 -0.03 -0.04 0.93 0.90 3absA1 LEU 314 HD23 -0.12 -0.05 -0.05 -0.04 0.89 0.62 3absA1 ALA 315 H 0.07 0.55 -0.14 -0.55 8.40 8.34 3absA1 ALA 315 HA 0.13 -0.03 0.28 -0.75 4.34 3.97 3absA1 ALA 315 HB3 0.27 -0.00 -0.05 -0.04 1.41 1.59 3absA1 ARG 316 H 0.14 0.55 -0.29 -0.55 8.46 8.31 3absA1 ARG 316 HA 0.11 0.02 0.24 -0.75 4.34 3.96 3absA1 ARG 316 HB2 0.07 0.08 0.03 -0.04 1.90 2.03 3absA1 ARG 316 HB3 0.07 0.04 0.07 -0.04 1.80 1.94 3absA1 ARG 316 HG2 0.02 0.06 -0.01 -0.04 1.67 1.71 3absA1 ARG 316 HG3 0.03 -0.07 -0.21 -0.04 1.67 1.37 3absA1 ARG 316 HD2 0.04 -0.15 0.04 -0.04 3.22 3.10 3absA1 ARG 316 HD3 0.02 0.22 -0.08 -0.04 3.22 3.34 3absA1 HIS 317 H 0.12 0.26 -0.44 -0.55 8.41 7.80 3absA1 HIS 317 HA -0.12 0.07 0.36 -0.75 4.63 4.18 3absA1 HIS 317 HB2 -0.17 0.04 0.08 -0.04 3.26 3.18 3absA1 HIS 317 HB3 -0.38 0.13 0.05 -0.04 3.20 2.96 3absA1 HIS 317 HD2 -1.98 -0.06 -0.17 -0.04 6.97 4.72 3absA1 HIS 317 HE1 -0.12 -0.01 0.00 -0.04 7.75 7.57 3absA1 TYR 318 H 0.24 0.50 -0.38 -0.55 8.29 8.11 3absA1 TYR 318 HA 0.00 0.14 0.68 -0.75 4.56 4.63 3absA1 TYR 318 HB2 0.41 0.06 0.00 -0.04 3.06 3.49 3absA1 TYR 318 HB3 0.22 -0.07 0.06 -0.04 2.98 3.14 3absA1 TYR 318 HD2 0.11 0.13 -0.08 -0.04 7.15 7.27 3absA1 TYR 318 HE2 0.07 -0.06 -0.11 -0.04 6.85 6.71 3absA1 ASP 319 H 0.10 0.42 -0.29 -0.55 8.40 8.08 3absA1 ASP 319 HA 0.08 0.08 0.30 -0.75 4.63 4.34 3absA1 ASP 319 HB2 0.01 0.05 -0.06 -0.04 2.71 2.66 3absA1 ASP 319 HB3 0.04 -0.00 0.03 -0.04 2.70 2.73 3absA1 PRO 320 HA 0.01 -0.08 0.39 -0.51 4.44 4.24 3absA1 PRO 320 HB2 -0.10 0.12 -0.25 -0.04 2.28 2.01 3absA1 PRO 320 HB3 -0.33 -0.08 -0.22 -0.04 2.02 1.35 3absA1 PRO 320 HG2 0.12 -0.04 -0.30 -0.04 2.03 1.77 3absA1 PRO 320 HG3 0.35 -0.06 -0.21 -0.04 2.03 2.08 3absA1 PRO 320 HD2 0.13 0.10 -0.06 -0.04 3.68 3.81 3absA1 PRO 320 HD3 0.28 0.28 -0.17 -0.04 3.65 3.99 3absA1 PHE 321 H 0.10 0.29 0.18 -0.55 8.34 8.36 3absA1 PHE 321 HA -0.06 0.06 0.43 -0.75 4.62 4.30 3absA1 PHE 321 HB2 -0.08 0.05 -0.38 -0.04 3.15 2.70 3absA1 PHE 321 HB3 -0.13 0.04 -0.11 -0.04 3.06 2.82 3absA1 PHE 321 HD2 -0.16 -0.04 -0.22 -0.04 7.28 6.81 3absA1 PHE 321 HE2 -0.18 0.22 -0.06 -0.04 7.38 7.32 3absA1 PHE 321 HZ -0.16 -0.00 -0.11 -0.04 7.32 7.00 3absA1 ILE 322 H -0.04 0.34 0.04 -0.55 8.25 8.04 3absA1 ILE 322 HA -0.22 0.31 0.65 -0.75 4.18 4.17 3absA1 ILE 322 HB -0.40 -0.05 -0.19 -0.04 1.89 1.22 3absA1 ILE 322 HG12 -0.28 0.03 -0.24 -0.04 1.49 0.95 3absA1 ILE 322 HG13 -0.42 -0.09 -0.13 -0.04 1.21 0.53 3absA1 ILE 322 HG23 -1.15 0.01 -0.28 -0.04 0.93 -0.53 3absA1 ILE 322 HD13 -1.05 -0.02 -0.32 -0.04 0.88 -0.55 3absA1 VAL 323 H 0.16 0.86 0.20 -0.55 8.24 8.90 3absA1 VAL 323 HA 0.36 0.23 0.62 -0.75 4.13 4.59 3absA1 VAL 323 HB 0.11 0.01 -0.20 -0.04 2.12 2.00 3absA1 VAL 323 HG13 0.27 -0.04 -0.30 -0.04 0.97 0.86 3absA1 VAL 323 HG23 0.25 -0.01 -0.31 -0.04 0.95 0.84 3absA1 ASN 324 H 0.32 0.47 0.15 -0.55 8.53 8.93 3absA1 ASN 324 HA 0.01 0.28 0.41 -0.75 4.76 4.71 3absA1 ASN 324 HB2 -0.16 -0.05 -0.33 -0.04 2.88 2.30 3absA1 ASN 324 HB3 -0.41 0.05 -0.27 -0.04 2.79 2.13 3absA1 ASN 324 HD21 0.09 -0.04 -0.23 -0.04 7.03 6.81 3absA1 ASN 324 HD22 0.04 0.22 -0.50 -0.04 7.74 7.45 3absA1 THR 325 H 0.06 0.39 0.07 -0.55 8.28 8.25 3absA1 THR 325 HA 0.13 0.00 0.46 -0.75 4.39 4.23 3absA1 THR 325 HB 0.20 0.06 -0.03 -0.04 4.32 4.51 3absA1 THR 325 HG23 0.08 0.05 0.04 -0.04 1.22 1.35 3absA1 VAL 326 H 0.06 0.73 0.17 -0.55 8.24 8.65 3absA1 VAL 326 HA 0.07 0.10 0.83 -0.75 4.13 4.39 3absA1 VAL 326 HB -0.06 -0.03 0.20 -0.04 2.12 2.19 3absA1 VAL 326 HG13 -0.09 -0.01 -0.07 -0.04 0.97 0.76 3absA1 VAL 326 HG23 -0.10 0.06 -0.07 -0.04 0.95 0.81 3absA1 VAL 327 H 0.11 0.47 -0.02 -0.55 8.24 8.25 3absA1 VAL 327 HA 0.11 -0.06 -0.01 -0.75 4.13 3.42 3absA1 VAL 327 HB 0.09 0.03 -0.02 -0.04 2.12 2.18 3absA1 VAL 327 HG13 0.11 0.14 0.10 -0.04 0.97 1.28 3absA1 VAL 327 HG23 0.10 -0.00 -0.06 -0.04 0.95 0.94 3absA1 GLY 328 H 0.17 0.14 -0.10 -0.55 8.43 8.10 3absA1 GLY 328 HA2 0.12 0.14 0.82 -0.51 4.01 4.59 3absA1 GLY 328 HA3 0.14 0.16 0.26 -0.51 4.01 4.05 3absA1 PHE 329 H 0.24 0.42 -0.37 -0.55 8.34 8.07 3absA1 PHE 329 HA -0.06 0.07 0.09 -0.75 4.62 3.96 3absA1 PHE 329 HB2 -0.07 -0.05 -0.08 -0.04 3.15 2.91 3absA1 PHE 329 HB3 -0.03 0.02 -0.05 -0.04 3.06 2.97 3absA1 PHE 329 HD2 -0.45 -0.05 -0.20 -0.04 7.28 6.53 3absA1 PHE 329 HE2 -0.58 -0.03 -0.10 -0.04 7.38 6.64 3absA1 PHE 329 HZ -0.22 0.01 -0.06 -0.04 7.32 7.00 3absA1 ILE 330 H 0.17 0.01 -0.25 -0.55 8.25 7.63 3absA1 ILE 330 HA 0.04 0.22 0.43 -0.75 4.18 4.12 3absA1 ILE 330 HB 0.33 -0.10 0.09 -0.04 1.89 2.17 3absA1 ILE 330 HG12 0.27 0.08 -0.15 -0.04 1.49 1.65 3absA1 ILE 330 HG13 0.28 -0.09 -0.13 -0.04 1.21 1.24 3absA1 ILE 330 HG23 0.31 0.01 -0.16 -0.04 0.93 1.05 3absA1 ILE 330 HD13 0.14 0.03 -0.17 -0.04 0.88 0.84 3absA1 GLY 331 H 0.09 0.12 0.09 -0.55 8.43 8.19 3absA1 GLY 331 HA2 -0.30 0.10 0.21 -0.51 4.01 3.50 3absA1 GLY 331 HA3 -0.17 0.15 0.49 -0.51 4.01 3.97 3absA1 PRO 332 HA -0.09 0.25 0.15 -0.51 4.44 4.24 3absA1 PRO 332 HB2 -0.03 0.01 0.04 -0.04 2.28 2.27 3absA1 PRO 332 HB3 -0.39 0.04 0.27 -0.04 2.02 1.91 3absA1 PRO 332 HG2 -0.10 0.00 0.01 -0.04 2.03 1.90 3absA1 PRO 332 HG3 -0.23 0.41 0.04 -0.04 2.03 2.21 3absA1 PRO 332 HD2 -0.64 0.15 0.15 -0.04 3.68 3.29 3absA1 PRO 332 HD3 -0.78 0.09 -0.11 -0.04 3.65 2.81 3absA1 GLU 333 H -0.18 0.12 -0.45 -0.55 8.60 7.54 3absA1 GLU 333 HA -0.07 0.13 0.33 -0.75 4.29 3.93 3absA1 GLU 333 HB2 -0.28 0.06 0.00 -0.04 2.09 1.84 3absA1 GLU 333 HB3 -0.17 0.04 -0.01 -0.04 1.99 1.82 3absA1 GLU 333 HG2 -1.52 -0.05 -0.26 -0.04 2.34 0.46 3absA1 GLU 333 HG3 -0.69 0.07 -0.13 -0.04 2.34 1.56 3absA1 TYR 334 H -0.15 0.28 -0.27 -0.55 8.29 7.61 3absA1 TYR 334 HA 0.04 0.13 0.93 -0.75 4.56 4.91 3absA1 TYR 334 HB2 0.05 0.09 0.04 -0.04 3.06 3.20 3absA1 TYR 334 HB3 0.04 -0.11 -0.05 -0.04 2.98 2.82 3absA1 TYR 334 HD2 0.04 -0.01 -0.03 -0.04 7.15 7.11 3absA1 TYR 334 HE2 0.04 0.06 -0.14 -0.04 6.85 6.78 3absA1 LEU 335 H 0.10 0.49 0.05 -0.55 8.37 8.46 3absA1 LEU 335 HA 0.11 -0.05 0.68 -0.75 4.35 4.34 3absA1 LEU 335 HB2 0.09 0.06 0.09 -0.04 1.64 1.84 3absA1 LEU 335 HB3 0.08 -0.04 -0.12 -0.04 1.64 1.53 3absA1 LEU 335 HG 0.14 -0.07 -0.45 -0.04 1.64 1.22 3absA1 LEU 335 HD13 0.10 0.02 0.01 -0.04 0.93 1.02 3absA1 LEU 335 HD23 0.09 0.02 0.02 -0.04 0.89 0.97 3absA1 TYR 336 H 0.17 -0.01 0.13 -0.55 8.29 8.04 3absA1 TYR 336 HA -0.03 0.09 0.40 -0.75 4.56 4.26 3absA1 TYR 336 HB2 -0.01 0.05 0.15 -0.04 3.06 3.21 3absA1 TYR 336 HB3 -0.00 -0.08 0.16 -0.04 2.98 3.02 3absA1 TYR 336 HD2 -0.02 0.03 -0.03 -0.04 7.15 7.08 3absA1 TYR 336 HE2 -0.02 0.04 0.01 -0.04 6.85 6.84 3absA1 ASN 337 H 0.11 -0.05 0.07 -0.55 8.53 8.11 3absA1 ASN 337 HA -0.08 0.43 0.94 -0.75 4.76 5.29 3absA1 ASN 337 HB2 0.04 -0.07 0.26 -0.04 2.88 3.08 3absA1 ASN 337 HB3 0.15 0.12 -0.03 -0.04 2.79 2.99 3absA1 ASN 337 HD21 0.10 0.05 0.02 -0.04 7.03 7.15 3absA1 ASN 337 HD22 0.19 0.12 0.02 -0.04 7.74 8.03 3absA1 ASP 338 H -0.02 0.37 0.25 -0.55 8.40 8.45 3absA1 ASP 338 HA -0.02 0.08 0.47 -0.75 4.63 4.40 3absA1 ASP 338 HB2 -0.01 -0.04 0.21 -0.04 2.71 2.83 3absA1 ASP 338 HB3 -0.02 0.07 0.04 -0.04 2.70 2.75 3absA1 ARG 339 H 0.02 0.15 -0.02 -0.55 8.46 8.05 3absA1 ARG 339 HA 0.02 0.11 0.34 -0.75 4.34 4.05 3absA1 ARG 339 HB2 0.03 0.03 0.13 -0.04 1.90 2.04 3absA1 ARG 339 HB3 0.04 -0.04 0.06 -0.04 1.80 1.81 3absA1 ARG 339 HG2 0.03 0.02 -0.08 -0.04 1.67 1.60 3absA1 ARG 339 HG3 0.02 0.03 0.05 -0.04 1.67 1.74 3absA1 ARG 339 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 3absA1 ARG 339 HD3 0.02 0.05 0.01 -0.04 3.22 3.26 3absA1 GLN 340 H 0.05 0.02 -0.27 -0.55 8.47 7.73 3absA1 GLN 340 HA 0.05 0.18 0.48 -0.75 4.36 4.31 3absA1 GLN 340 HB2 0.08 -0.14 0.12 -0.04 2.15 2.17 3absA1 GLN 340 HB3 0.08 0.02 0.13 -0.04 2.02 2.21 3absA1 GLN 340 HG2 0.06 0.42 0.18 -0.04 2.40 3.02 3absA1 GLN 340 HG3 0.06 -0.04 0.05 -0.04 2.39 2.42 3absA1 GLN 340 HE21 0.04 0.05 0.00 -0.04 6.97 7.02 3absA1 GLN 340 HE22 0.05 0.12 -0.02 -0.04 7.69 7.79 3absA1 ILE 341 H 0.05 0.48 -0.13 -0.55 8.25 8.10 3absA1 ILE 341 HA 0.07 0.02 0.44 -0.75 4.18 3.96 3absA1 ILE 341 HB 0.04 0.09 0.12 -0.04 1.89 2.10 3absA1 ILE 341 HG12 0.08 -0.02 -0.08 -0.04 1.49 1.44 3absA1 ILE 341 HG13 0.05 -0.12 -0.13 -0.04 1.21 0.97 3absA1 ILE 341 HG23 0.08 0.01 -0.14 -0.04 0.93 0.84 3absA1 ILE 341 HD13 0.05 0.02 -0.18 -0.04 0.88 0.73 3absA1 ILE 342 H 0.04 0.62 -0.03 -0.55 8.25 8.32 3absA1 ILE 342 HA 0.04 0.02 0.40 -0.75 4.18 3.89 3absA1 ILE 342 HB 0.03 0.06 0.12 -0.04 1.89 2.05 3absA1 ILE 342 HG12 0.02 0.00 -0.02 -0.04 1.49 1.45 3absA1 ILE 342 HG13 0.02 -0.02 0.04 -0.04 1.21 1.21 3absA1 ILE 342 HG23 0.03 0.01 -0.15 -0.04 0.93 0.78 3absA1 ILE 342 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.74 3absA1 ARG 343 H 0.04 0.46 -0.11 -0.55 8.46 8.30 3absA1 ARG 343 HA 0.04 0.04 0.36 -0.75 4.34 4.03 3absA1 ARG 343 HB2 0.03 0.02 0.14 -0.04 1.90 2.05 3absA1 ARG 343 HB3 0.04 0.03 0.18 -0.04 1.80 2.02 3absA1 ARG 343 HG2 0.03 -0.02 -0.02 -0.04 1.67 1.63 3absA1 ARG 343 HG3 0.04 -0.02 -0.23 -0.04 1.67 1.42 3absA1 ARG 343 HD2 0.02 -0.04 0.06 -0.04 3.22 3.22 3absA1 ARG 343 HD3 0.02 -0.03 0.03 -0.04 3.22 3.19 3absA1 ALA 344 H 0.06 0.56 -0.16 -0.55 8.40 8.32 3absA1 ALA 344 HA 0.08 -0.01 0.45 -0.75 4.34 4.10 3absA1 ALA 344 HB3 0.08 -0.00 0.13 -0.04 1.41 1.57 3absA1 GLY 345 H 0.08 0.65 -0.09 -0.55 8.43 8.51 3absA1 GLY 345 HA2 0.10 -0.09 0.37 -0.51 4.01 3.89 3absA1 GLY 345 HA3 0.08 0.06 0.29 -0.51 4.01 3.92 3absA1 LEU 346 H 0.08 0.53 -0.17 -0.55 8.37 8.26 3absA1 LEU 346 HA 0.14 0.10 0.45 -0.75 4.35 4.28 3absA1 LEU 346 HB2 0.06 0.05 0.09 -0.04 1.64 1.80 3absA1 LEU 346 HB3 0.08 0.02 -0.02 -0.04 1.64 1.68 3absA1 LEU 346 HG 0.06 0.23 0.01 -0.04 1.64 1.90 3absA1 LEU 346 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.85 3absA1 LEU 346 HD23 0.06 -0.01 -0.14 -0.04 0.89 0.77 3absA1 GLU 347 H 0.10 0.51 -0.10 -0.55 8.60 8.57 3absA1 GLU 347 HA 0.15 0.10 0.46 -0.75 4.29 4.24 3absA1 GLU 347 HB2 0.11 0.03 0.23 -0.04 2.09 2.41 3absA1 GLU 347 HB3 0.13 -0.09 -0.05 -0.04 1.99 1.94 3absA1 GLU 347 HG2 0.06 0.07 -0.02 -0.04 2.34 2.41 3absA1 GLU 347 HG3 0.05 0.10 0.04 -0.04 2.34 2.50 3absA1 ASP 348 H 0.16 0.74 0.03 -0.55 8.40 8.78 3absA1 ASP 348 HA 0.33 -0.04 0.34 -0.75 4.63 4.50 3absA1 ASP 348 HB2 0.16 0.11 0.12 -0.04 2.71 3.05 3absA1 ASP 348 HB3 0.24 -0.07 -0.05 -0.04 2.70 2.79 3absA1 HIS 349 H 0.21 0.49 -0.22 -0.55 8.41 8.34 3absA1 HIS 349 HA -0.06 0.01 0.40 -0.75 4.63 4.22 3absA1 HIS 349 HB2 0.02 -0.09 0.01 -0.04 3.26 3.17 3absA1 HIS 349 HB3 0.07 0.08 0.08 -0.04 3.20 3.38 3absA1 HIS 349 HD2 -0.05 -0.07 -0.14 -0.04 6.97 6.68 3absA1 HIS 349 HE1 0.04 0.49 -0.42 -0.04 7.75 7.81 3absA1 PHE 350 H 0.23 0.42 -0.22 -0.55 8.34 8.22 3absA1 PHE 350 HA -0.16 0.14 0.48 -0.75 4.62 4.33 3absA1 PHE 350 HB2 0.03 0.13 0.18 -0.04 3.15 3.45 3absA1 PHE 350 HB3 0.04 -0.01 0.22 -0.04 3.06 3.27 3absA1 PHE 350 HD2 0.03 0.02 -0.08 -0.04 7.28 7.20 3absA1 PHE 350 HE2 0.04 -0.01 -0.17 -0.04 7.38 7.20 3absA1 PHE 350 HZ 0.06 0.00 -0.15 -0.04 7.32 7.18 3absA1 MET 351 H 0.20 0.64 -0.07 -0.55 8.47 8.70 3absA1 MET 351 HA -0.10 0.06 0.38 -0.75 4.52 4.10 3absA1 MET 351 HB2 0.39 0.03 0.05 -0.04 2.15 2.57 3absA1 MET 351 HB3 0.32 -0.11 -0.07 -0.04 2.03 2.12 3absA1 MET 351 HG2 0.24 0.07 -0.16 -0.04 2.63 2.74 3absA1 MET 351 HG3 0.32 0.18 0.02 -0.04 2.56 3.04 3absA1 MET 351 HE3 0.19 -0.02 -0.22 -0.04 2.10 2.01 3absA1 GLY 352 H -0.27 0.55 -0.22 -0.55 8.43 7.94 3absA1 GLY 352 HA2 -0.63 -0.08 0.38 -0.51 4.01 3.17 3absA1 GLY 352 HA3 -0.57 0.03 0.24 -0.51 4.01 3.20 3absA1 LYS 353 H -0.35 0.51 -0.12 -0.55 8.42 7.90 3absA1 LYS 353 HA -0.18 0.11 0.56 -0.75 4.32 4.06 3absA1 LYS 353 HB2 -0.37 -0.01 0.22 -0.04 1.87 1.67 3absA1 LYS 353 HB3 -0.20 0.28 0.16 -0.04 1.79 1.99 3absA1 LYS 353 HG2 -0.52 -0.10 0.13 -0.04 1.46 0.92 3absA1 LYS 353 HG3 -0.38 0.09 0.06 -0.04 1.46 1.18 3absA1 LYS 353 HD2 -0.07 0.25 0.18 -0.04 1.69 2.01 3absA1 LYS 353 HD3 -0.11 0.02 0.13 -0.04 1.68 1.68 3absA1 LYS 353 HE2 0.02 -0.12 0.22 -0.04 2.99 3.06 3absA1 LYS 353 HE3 0.06 -0.11 0.23 -0.04 2.99 3.12 3absA1 LEU 354 H -0.38 0.45 -0.13 -0.55 8.37 7.76 3absA1 LEU 354 HA -0.19 0.13 0.53 -0.75 4.35 4.06 3absA1 LEU 354 HB2 -0.68 0.05 0.05 -0.04 1.64 1.02 3absA1 LEU 354 HB3 -0.32 -0.04 0.07 -0.04 1.64 1.31 3absA1 LEU 354 HG -0.08 -0.02 -0.16 -0.04 1.64 1.34 3absA1 LEU 354 HD13 -0.04 0.01 0.00 -0.04 0.93 0.86 3absA1 LEU 354 HD23 -0.03 -0.04 -0.05 -0.04 0.89 0.72 3absA1 SER 355 H -0.12 0.38 -0.30 -0.55 8.46 7.87 3absA1 SER 355 HA -0.01 0.06 0.48 -0.75 4.49 4.26 3absA1 SER 355 HB2 0.01 0.04 -0.00 -0.04 3.95 3.95 3absA1 SER 355 HB3 0.07 -0.05 -0.11 -0.04 3.93 3.79 3absA1 GLY 356 H -0.09 0.20 -0.60 -0.55 8.43 7.40 3absA1 GLY 356 HA2 -0.05 0.16 0.21 -0.51 4.01 3.83 3absA1 GLY 356 HA3 -0.02 0.04 0.34 -0.51 4.01 3.86 3absA1 ILE 357 H -0.07 0.46 0.01 -0.55 8.25 8.10 3absA1 ILE 357 HA 0.01 0.26 0.83 -0.75 4.18 4.52 3absA1 ILE 357 HB 0.05 -0.09 -0.15 -0.04 1.89 1.66 3absA1 ILE 357 HG12 -0.13 0.28 -0.01 -0.04 1.49 1.58 3absA1 ILE 357 HG13 -0.09 -0.06 -0.47 -0.04 1.21 0.54 3absA1 ILE 357 HG23 0.08 0.01 -0.27 -0.04 0.93 0.71 3absA1 ILE 357 HD13 -0.05 -0.05 -0.16 -0.04 0.88 0.57 3absA1 SER 358 H -0.01 0.19 -0.14 -0.55 8.46 7.96 3absA1 SER 358 HA -0.04 0.19 0.38 -0.75 4.49 4.27 3absA1 SER 358 HB2 -0.09 0.08 -0.09 -0.04 3.95 3.81 3absA1 SER 358 HB3 -0.12 -0.15 -0.08 -0.04 3.93 3.55 3absA1 MET 359 H -0.01 0.39 0.24 -0.55 8.47 8.54 3absA1 MET 359 HA 0.02 0.12 0.33 -0.75 4.52 4.24 3absA1 MET 359 HB2 -0.15 0.05 -0.20 -0.04 2.15 1.81 3absA1 MET 359 HB3 -0.05 0.12 0.12 -0.04 2.03 2.18 3absA1 MET 359 HG2 -0.19 0.02 0.04 -0.04 2.63 2.46 3absA1 MET 359 HG3 0.05 0.07 -0.15 -0.04 2.56 2.50 3absA1 MET 359 HE3 -0.03 0.02 -0.19 -0.04 2.10 1.85 3absA1 GLY 360 H -0.03 0.74 0.50 -0.55 8.43 9.08 3absA1 GLY 360 HA2 -0.20 0.04 0.92 -0.51 4.01 4.26 3absA1 GLY 360 HA3 -0.87 0.03 0.42 -0.51 4.01 3.08 3absA1 CYS 361 H -0.38 0.74 0.31 -0.55 8.50 8.61 3absA1 CYS 361 HA -0.08 0.09 0.73 -0.75 4.58 4.57 3absA1 CYS 361 HB2 -0.02 0.14 -0.13 -0.04 2.97 2.91 3absA1 CYS 361 HB3 -0.07 0.03 -0.02 -0.04 2.97 2.87 3absA1 ASP 362 H -0.01 0.75 0.21 -0.55 8.40 8.80 3absA1 ASP 362 HA 0.02 0.00 0.79 -0.75 4.63 4.69 3absA1 ASP 362 HB2 0.06 0.08 0.04 -0.04 2.71 2.84 3absA1 ASP 362 HB3 0.09 -0.10 0.30 -0.04 2.70 2.94 3absA1 CYS 363 H 0.04 0.28 0.07 -0.55 8.50 8.34 3absA1 CYS 363 HA 0.08 0.00 0.48 -0.75 4.58 4.39 3absA1 CYS 363 HB2 0.06 -0.02 0.20 -0.04 2.97 3.16 3absA1 CYS 363 HB3 0.07 0.00 0.05 -0.04 2.97 3.05 3absA1 CYS 364 H 0.15 0.13 0.23 -0.55 8.50 8.46 3absA1 CYS 364 HA 0.13 0.34 0.87 -0.75 4.58 5.17 3absA1 CYS 364 HB2 0.34 0.12 -0.13 -0.04 2.97 3.25 3absA1 CYS 364 HB3 0.25 -0.05 -0.50 -0.04 2.97 2.63 3absA1 TYR 365 H -0.11 0.58 0.26 -0.55 8.29 8.47 3absA1 TYR 365 HA 0.05 0.12 0.50 -0.75 4.56 4.48 3absA1 TYR 365 HB2 -0.02 0.02 0.00 -0.04 3.06 3.03 3absA1 TYR 365 HB3 0.01 -0.00 -0.20 -0.04 2.98 2.75 3absA1 TYR 365 HD2 -0.01 0.13 -0.33 -0.04 7.15 6.90 3absA1 TYR 365 HE2 -0.03 0.05 -0.22 -0.04 6.85 6.60 3absA1 THR 366 H 0.09 0.10 0.13 -0.55 8.28 8.05 3absA1 THR 366 HA -0.05 0.21 1.03 -0.75 4.39 4.83 3absA1 THR 366 HB 0.22 -0.05 0.17 -0.04 4.32 4.62 3absA1 THR 366 HG23 -0.05 0.12 -0.12 -0.04 1.22 1.13 3absA1 ASN 367 H 0.08 0.28 0.19 -0.55 8.53 8.53 3absA1 ASN 367 HA 0.13 0.16 0.49 -0.75 4.76 4.78 3absA1 ASN 367 HB2 0.04 0.04 0.10 -0.04 2.88 3.02 3absA1 ASN 367 HB3 0.05 0.03 0.13 -0.04 2.79 2.96 3absA1 ASN 367 HD21 -0.04 -0.01 -0.12 -0.04 7.03 6.82 3absA1 ASN 367 HD22 -0.01 0.08 -0.02 -0.04 7.74 7.74 3absA1 HIS 368 H 0.39 0.01 -0.22 -0.55 8.41 8.05 3absA1 HIS 368 HA -0.03 0.26 0.93 -0.75 4.63 5.03 3absA1 HIS 368 HB2 -0.03 0.00 0.18 -0.04 3.26 3.37 3absA1 HIS 368 HB3 -0.03 0.03 0.05 -0.04 3.20 3.21 3absA1 HIS 368 HD2 -0.04 -0.01 0.03 -0.04 6.97 6.90 3absA1 HIS 368 HE1 -0.08 0.27 0.13 -0.04 7.75 8.03 3absA1 ALA 369 H -0.08 0.23 -0.24 -0.55 8.40 7.77 3absA1 ALA 369 HA -0.34 0.11 0.87 -0.75 4.34 4.23 3absA1 ALA 369 HB3 -0.13 0.02 0.04 -0.04 1.41 1.29 3absA1 ASP 370 H -0.50 0.48 0.29 -0.55 8.40 8.12 3absA1 ASP 370 HA -0.15 0.15 0.59 -0.75 4.63 4.47 3absA1 ASP 370 HB2 -0.42 0.06 0.13 -0.04 2.71 2.44 3absA1 ASP 370 HB3 -0.30 -0.09 0.22 -0.04 2.70 2.49 3absA1 ALA 371 H -0.11 0.63 0.25 -0.55 8.40 8.62 3absA1 ALA 371 HA -0.18 -0.04 0.70 -0.75 4.34 4.07 3absA1 ALA 371 HB3 -0.20 0.02 -0.25 -0.04 1.41 0.95 3absA1 ASP 372 H -0.39 0.07 0.18 -0.55 8.40 7.72 3absA1 ASP 372 HA -0.55 0.30 0.52 -0.75 4.63 4.14 3absA1 ASP 372 HB2 -0.11 -0.10 0.22 -0.04 2.71 2.68 3absA1 ASP 372 HB3 -0.12 0.22 0.04 -0.04 2.70 2.79 3absA1 GLN 373 H -0.07 0.27 0.14 -0.55 8.47 8.26 3absA1 GLN 373 HA 0.13 0.12 0.33 -0.75 4.36 4.18 3absA1 GLN 373 HB2 0.09 0.06 0.13 -0.04 2.15 2.40 3absA1 GLN 373 HB3 0.01 0.03 0.05 -0.04 2.02 2.07 3absA1 GLN 373 HG2 0.01 0.08 0.03 -0.04 2.40 2.48 3absA1 GLN 373 HG3 0.03 -0.08 0.03 -0.04 2.39 2.33 3absA1 GLN 373 HE21 -0.00 0.64 0.10 -0.04 6.97 7.67 3absA1 GLN 373 HE22 0.01 -0.18 0.04 -0.04 7.69 7.52 3absA1 ASN 374 H -0.09 0.09 -0.25 -0.55 8.53 7.73 3absA1 ASN 374 HA -0.03 0.13 0.46 -0.75 4.76 4.57 3absA1 ASN 374 HB2 -0.07 -0.05 0.02 -0.04 2.88 2.75 3absA1 ASN 374 HB3 -0.04 0.06 -0.01 -0.04 2.79 2.77 3absA1 ASN 374 HD21 -0.03 0.07 -0.00 -0.04 7.03 7.03 3absA1 ASN 374 HD22 -0.04 -0.01 -0.00 -0.04 7.74 7.65 3absA1 LEU 375 H -0.16 0.28 -0.28 -0.55 8.37 7.67 3absA1 LEU 375 HA -0.05 0.07 0.55 -0.75 4.35 4.17 3absA1 LEU 375 HB2 -0.11 -0.09 0.13 -0.04 1.64 1.53 3absA1 LEU 375 HB3 -0.25 0.29 0.17 -0.04 1.64 1.82 3absA1 LEU 375 HG 0.01 0.06 -0.55 -0.04 1.64 1.11 3absA1 LEU 375 HD13 0.00 -0.05 0.02 -0.04 0.93 0.86 3absA1 LEU 375 HD23 -0.05 0.01 -0.13 -0.04 0.89 0.68 3absA1 ASN 376 H -0.02 0.25 -0.17 -0.55 8.53 8.05 3absA1 ASN 376 HA 0.07 -0.02 0.28 -0.75 4.76 4.34 3absA1 ASN 376 HB2 0.10 0.15 0.10 -0.04 2.88 3.18 3absA1 ASN 376 HB3 0.07 -0.01 -0.14 -0.04 2.79 2.67 3absA1 ASN 376 HD21 0.08 0.30 -0.11 -0.04 7.03 7.26 3absA1 ASN 376 HD22 0.09 0.17 -0.26 -0.04 7.74 7.70 3absA1 GLU 377 H 0.01 0.38 -0.25 -0.55 8.60 8.19 3absA1 GLU 377 HA 0.01 0.05 0.43 -0.75 4.29 4.03 3absA1 GLU 377 HB2 -0.01 0.03 0.10 -0.04 2.09 2.17 3absA1 GLU 377 HB3 -0.00 0.04 -0.00 -0.04 1.99 1.99 3absA1 GLU 377 HG2 0.01 -0.02 -0.00 -0.04 2.34 2.28 3absA1 GLU 377 HG3 0.01 0.07 0.02 -0.04 2.34 2.39 3absA1 ASN 378 H -0.01 0.46 -0.15 -0.55 8.53 8.29 3absA1 ASN 378 HA -0.00 0.07 0.53 -0.75 4.76 4.61 3absA1 ASN 378 HB2 -0.01 0.05 0.24 -0.04 2.88 3.13 3absA1 ASN 378 HB3 0.00 -0.05 -0.00 -0.04 2.79 2.70 3absA1 ASN 378 HD21 -0.02 -0.03 -0.03 -0.04 7.03 6.91 3absA1 ASN 378 HD22 -0.02 -0.10 -0.01 -0.04 7.74 7.58 3absA1 LEU 379 H 0.02 0.56 -0.15 -0.55 8.37 8.25 3absA1 LEU 379 HA 0.02 0.03 0.31 -0.75 4.35 3.96 3absA1 LEU 379 HB2 0.03 -0.02 0.04 -0.04 1.64 1.65 3absA1 LEU 379 HB3 0.04 0.04 0.08 -0.04 1.64 1.76 3absA1 LEU 379 HG 0.04 0.02 -0.21 -0.04 1.64 1.45 3absA1 LEU 379 HD13 0.04 -0.03 0.02 -0.04 0.93 0.92 3absA1 LEU 379 HD23 0.06 -0.04 -0.11 -0.04 0.89 0.75 3absA1 MET 380 H 0.03 0.62 -0.03 -0.55 8.47 8.54 3absA1 MET 380 HA 0.05 0.00 0.38 -0.75 4.52 4.20 3absA1 MET 380 HB2 0.09 -0.01 0.08 -0.04 2.15 2.26 3absA1 MET 380 HB3 0.05 0.06 0.16 -0.04 2.03 2.26 3absA1 MET 380 HG2 0.01 0.12 0.07 -0.04 2.63 2.78 3absA1 MET 380 HG3 -0.01 0.05 -0.22 -0.04 2.56 2.33 3absA1 MET 380 HE3 0.01 -0.01 0.02 -0.04 2.10 2.07 3absA1 ILE 381 H -0.01 0.31 -0.40 -0.55 8.25 7.60 3absA1 ILE 381 HA -0.08 0.11 0.48 -0.75 4.18 3.94 3absA1 ILE 381 HB -0.01 0.09 0.14 -0.04 1.89 2.07 3absA1 ILE 381 HG12 -0.06 0.02 -0.01 -0.04 1.49 1.40 3absA1 ILE 381 HG13 -0.03 -0.05 0.02 -0.04 1.21 1.10 3absA1 ILE 381 HG23 -0.03 0.00 -0.10 -0.04 0.93 0.77 3absA1 ILE 381 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80 3absA1 LEU 382 H 0.00 0.40 -0.02 -0.55 8.37 8.21 3absA1 LEU 382 HA 0.01 0.05 0.44 -0.75 4.35 4.10 3absA1 LEU 382 HB2 0.02 0.04 0.15 -0.04 1.64 1.81 3absA1 LEU 382 HB3 0.03 -0.03 -0.03 -0.04 1.64 1.57 3absA1 LEU 382 HG 0.01 0.16 0.09 -0.04 1.64 1.86 3absA1 LEU 382 HD13 0.02 -0.05 -0.08 -0.04 0.93 0.78 3absA1 LEU 382 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 3absA1 LEU 383 H 0.01 0.61 -0.17 -0.55 8.37 8.27 3absA1 LEU 383 HA -0.02 0.07 0.45 -0.75 4.35 4.09 3absA1 LEU 383 HB2 -0.00 0.07 0.07 -0.04 1.64 1.74 3absA1 LEU 383 HB3 -0.12 -0.01 -0.07 -0.04 1.64 1.40 3absA1 LEU 383 HG 0.01 -0.03 -0.09 -0.04 1.64 1.50 3absA1 LEU 383 HD13 -0.00 -0.05 -0.15 -0.04 0.93 0.68 3absA1 LEU 383 HD23 -0.04 0.03 -0.15 -0.04 0.89 0.70 3absA1 ALA 384 H -0.01 0.47 -0.18 -0.55 8.40 8.13 3absA1 ALA 384 HA 0.12 0.07 0.51 -0.75 4.34 4.28 3absA1 ALA 384 HB3 -0.28 0.02 0.11 -0.04 1.41 1.22 3absA1 THR 385 H -0.01 0.41 -0.25 -0.55 8.28 7.87 3absA1 THR 385 HA 0.01 0.10 0.52 -0.75 4.39 4.26 3absA1 THR 385 HB 0.03 -0.05 0.06 -0.04 4.32 4.32 3absA1 THR 385 HG23 -0.00 0.06 0.03 -0.04 1.22 1.27 3absA1 ALA 386 H 0.03 0.17 -0.41 -0.55 8.40 7.65 3absA1 ALA 386 HA 0.09 0.18 0.61 -0.75 4.34 4.48 3absA1 ALA 386 HB3 0.16 -0.04 0.14 -0.04 1.41 1.63 3absA1 GLY 387 H 0.06 0.28 -0.62 -0.55 8.43 7.60 3absA1 GLY 387 HA2 0.10 0.06 0.25 -0.51 4.01 3.91 3absA1 GLY 387 HA3 0.10 0.12 0.46 -0.51 4.01 4.18 3absA1 CYS 388 H -0.06 0.39 -0.07 -0.55 8.50 8.21 3absA1 CYS 388 HA -0.31 0.10 0.44 -0.75 4.58 4.06 3absA1 CYS 388 HB2 -0.44 0.04 -0.09 -0.04 2.97 2.45 3absA1 CYS 388 HB3 0.04 -0.05 -0.21 -0.04 2.97 2.70 3absA1 ASN 389 H 0.03 0.56 0.37 -0.55 8.53 8.95 3absA1 ASN 389 HA 0.00 0.15 0.30 -0.75 4.76 4.46 3absA1 ASN 389 HB2 0.11 0.02 -0.27 -0.04 2.88 2.70 3absA1 ASN 389 HB3 0.03 -0.14 -0.14 -0.04 2.79 2.50 3absA1 ASN 389 HD21 -0.03 0.46 0.12 -0.04 7.03 7.54 3absA1 ASN 389 HD22 -0.07 -0.12 -0.16 -0.04 7.74 7.35 3absA1 TYR 390 H -0.19 0.10 -0.02 -0.55 8.29 7.62 3absA1 TYR 390 HA -0.67 0.31 0.44 -0.75 4.56 3.89 3absA1 TYR 390 HB2 -0.27 -0.08 -0.30 -0.04 3.06 2.37 3absA1 TYR 390 HB3 -0.28 0.13 -0.36 -0.04 2.98 2.43 3absA1 TYR 390 HD2 -0.17 -0.01 -0.35 -0.04 7.15 6.59 3absA1 TYR 390 HE2 -0.11 0.09 -0.23 -0.04 6.85 6.56 3absA1 ILE 391 H -0.26 0.41 0.25 -0.55 8.25 8.10 3absA1 ILE 391 HA -0.16 0.31 0.84 -0.75 4.18 4.41 3absA1 ILE 391 HB 0.04 -0.20 0.31 -0.04 1.89 2.01 3absA1 ILE 391 HG12 0.12 0.10 0.06 -0.04 1.49 1.73 3absA1 ILE 391 HG13 0.10 0.10 -0.16 -0.04 1.21 1.21 3absA1 ILE 391 HG23 0.11 0.05 0.01 -0.04 0.93 1.05 3absA1 ILE 391 HD13 0.25 -0.03 -0.05 -0.04 0.88 1.02 3absA1 MET 392 H 0.01 0.02 0.23 -0.55 8.47 8.18 3absA1 MET 392 HA 0.07 0.18 0.85 -0.75 4.52 4.86 3absA1 MET 392 HB2 0.01 -0.11 0.02 -0.04 2.15 2.03 3absA1 MET 392 HB3 0.04 0.06 0.05 -0.04 2.03 2.14 3absA1 MET 392 HG2 0.04 -0.10 0.04 -0.04 2.63 2.58 3absA1 MET 392 HG3 0.11 -0.01 -0.05 -0.04 2.56 2.57 3absA1 MET 392 HE3 0.08 0.01 -0.43 -0.04 2.10 1.73 3absA1 GLY 393 H 0.05 0.47 0.24 -0.55 8.43 8.65 3absA1 GLY 393 HA2 -0.08 0.19 0.46 -0.51 4.01 4.07 3absA1 GLY 393 HA3 0.20 0.01 0.24 -0.51 4.01 3.94 3absA1 MET 394 H -0.47 0.46 0.16 -0.55 8.47 8.08 3absA1 MET 394 HA -0.53 0.25 0.61 -0.75 4.52 4.10 3absA1 MET 394 HB2 -0.27 -0.10 -0.20 -0.04 2.15 1.54 3absA1 MET 394 HB3 -0.22 0.13 -0.07 -0.04 2.03 1.83 3absA1 MET 394 HG2 -0.08 0.33 0.15 -0.04 2.63 2.99 3absA1 MET 394 HG3 -0.12 -0.11 -0.32 -0.04 2.56 1.97 3absA1 MET 394 HE3 -0.03 0.08 0.15 -0.04 2.10 2.26 3absA1 PRO 395 HA -0.21 -0.00 0.60 -0.51 4.44 4.32 3absA1 PRO 395 HB2 -0.01 0.05 0.22 -0.04 2.28 2.50 3absA1 PRO 395 HB3 0.12 0.09 0.13 -0.04 2.02 2.32 3absA1 PRO 395 HG2 0.09 0.08 0.14 -0.04 2.03 2.30 3absA1 PRO 395 HG3 0.37 0.09 0.11 -0.04 2.03 2.55 3absA1 PRO 395 HD2 -0.11 0.17 0.24 -0.04 3.68 3.94 3absA1 PRO 395 HD3 -0.08 0.19 0.20 -0.04 3.65 3.92 3absA1 LEU 396 H -0.10 0.07 0.35 -0.55 8.37 8.15 3absA1 LEU 396 HA -0.08 -0.03 0.40 -0.75 4.35 3.89 3absA1 LEU 396 HB2 -0.04 0.10 -0.24 -0.04 1.64 1.42 3absA1 LEU 396 HB3 -0.07 0.02 0.17 -0.04 1.64 1.72 3absA1 LEU 396 HG -0.08 0.00 0.09 -0.04 1.64 1.61 3absA1 LEU 396 HD13 -0.12 -0.01 0.09 -0.04 0.93 0.84 3absA1 LEU 396 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.84 3absA1 GLY 397 H -0.25 0.16 -1.05 -0.55 8.43 6.74 3absA1 GLY 397 HA2 -0.22 0.07 -0.26 -0.51 4.01 3.09 3absA1 GLY 397 HA3 -0.15 0.27 0.24 -0.51 4.01 3.86 3absA1 ASP 398 H -0.14 0.37 -0.35 -0.55 8.40 7.73 3absA1 ASP 398 HA -0.17 0.16 0.66 -0.75 4.63 4.53 3absA1 ASP 398 HB2 -0.08 0.01 -0.05 -0.04 2.71 2.55 3absA1 ASP 398 HB3 -0.07 0.08 0.12 -0.04 2.70 2.79 3absA1 ASP 399 H -0.22 0.53 0.27 -0.55 8.40 8.42 3absA1 ASP 399 HA -0.05 0.12 0.83 -0.75 4.63 4.78 3absA1 ASP 399 HB2 -0.17 0.10 0.04 -0.04 2.71 2.65 3absA1 ASP 399 HB3 0.09 -0.13 0.12 -0.04 2.70 2.74 3absA1 ILE 400 H -0.01 0.26 0.15 -0.55 8.25 8.11 3absA1 ILE 400 HA -0.01 0.16 0.38 -0.75 4.18 3.96 3absA1 ILE 400 HB 0.00 -0.00 0.12 -0.04 1.89 1.97 3absA1 ILE 400 HG12 0.01 0.08 0.15 -0.04 1.49 1.69 3absA1 ILE 400 HG13 0.01 -0.12 -0.15 -0.04 1.21 0.91 3absA1 ILE 400 HG23 -0.01 0.05 0.02 -0.04 0.93 0.95 3absA1 ILE 400 HD13 0.02 0.02 0.13 -0.04 0.88 1.01 3absA1 MET 401 H 0.04 -0.10 -0.33 -0.55 8.47 7.53 3absA1 MET 401 HA 0.02 0.30 0.93 -0.75 4.52 5.01 3absA1 MET 401 HB2 0.02 -0.06 -0.36 -0.04 2.15 1.70 3absA1 MET 401 HB3 0.04 -0.11 -0.14 -0.04 2.03 1.78 3absA1 MET 401 HG2 0.03 0.07 -0.42 -0.04 2.63 2.27 3absA1 MET 401 HG3 0.02 0.05 -0.14 -0.04 2.56 2.46 3absA1 MET 401 HE3 0.02 -0.03 -0.08 -0.04 2.10 1.96 3absA1 LEU 402 H 0.10 -0.06 -0.04 -0.55 8.37 7.82 3absA1 LEU 402 HA 0.06 0.19 0.36 -0.75 4.35 4.22 3absA1 LEU 402 HB2 0.36 -0.09 -0.02 -0.04 1.64 1.85 3absA1 LEU 402 HB3 0.14 0.08 0.01 -0.04 1.64 1.82 3absA1 LEU 402 HG 0.12 -0.10 -0.05 -0.04 1.64 1.57 3absA1 LEU 402 HD13 0.18 -0.00 -0.07 -0.04 0.93 0.99 3absA1 LEU 402 HD23 0.13 0.04 -0.09 -0.04 0.89 0.92 3absA1 ASN 403 H 0.07 0.02 -0.55 -0.55 8.53 7.53 3absA1 ASN 403 HA 0.01 0.10 0.25 -0.75 4.76 4.36 3absA1 ASN 403 HB2 -0.04 0.13 -0.22 -0.04 2.88 2.71 3absA1 ASN 403 HB3 -0.03 -0.07 0.13 -0.04 2.79 2.78 3absA1 ASN 403 HD21 -0.02 -0.00 -0.03 -0.04 7.03 6.94 3absA1 ASN 403 HD22 -0.03 -0.04 -0.03 -0.04 7.74 7.60 3absA1 TYR 404 H 0.10 0.18 0.08 -0.55 8.29 8.10 3absA1 TYR 404 HA -0.20 0.04 0.53 -0.75 4.56 4.18 3absA1 TYR 404 HB2 -0.23 0.11 0.11 -0.04 3.06 3.00 3absA1 TYR 404 HB3 -0.29 0.23 -0.22 -0.04 2.98 2.66 3absA1 TYR 404 HD2 -0.04 -0.05 -0.31 -0.04 7.15 6.71 3absA1 TYR 404 HE2 0.14 -0.07 -0.21 -0.04 6.85 6.67 3absA1 GLN 405 H -0.49 0.56 0.26 -0.55 8.47 8.25 3absA1 GLN 405 HA -0.48 0.32 1.22 -0.75 4.36 4.66 3absA1 GLN 405 HB2 -1.01 -0.08 0.06 -0.04 2.15 1.08 3absA1 GLN 405 HB3 -0.28 0.09 -0.01 -0.04 2.02 1.78 3absA1 GLN 405 HG2 -0.11 -0.03 -0.10 -0.04 2.40 2.12 3absA1 GLN 405 HG3 -0.22 0.07 -0.08 -0.04 2.39 2.12 3absA1 GLN 405 HE21 -0.06 -0.00 -0.14 -0.04 6.97 6.73 3absA1 GLN 405 HE22 -0.09 -0.04 -0.12 -0.04 7.69 7.39 3absA1 THR 406 H -0.45 0.50 0.18 -0.55 8.28 7.96 3absA1 THR 406 HA -0.11 0.25 0.83 -0.75 4.39 4.60 3absA1 THR 406 HB -0.33 -0.04 -0.13 -0.04 4.32 3.78 3absA1 THR 406 HG23 -0.23 0.06 -0.14 -0.04 1.22 0.87 3absA1 THR 407 H -0.04 0.05 0.12 -0.55 8.28 7.86 3absA1 THR 407 HA -0.03 0.14 0.79 -0.75 4.39 4.53 3absA1 THR 407 HB 0.02 0.05 0.09 -0.04 4.32 4.44 3absA1 THR 407 HG23 0.04 0.02 0.01 -0.04 1.22 1.26 3absA1 ALA 408 H -0.04 0.11 0.10 -0.55 8.40 8.02 3absA1 ALA 408 HA -0.25 0.24 0.61 -0.75 4.34 4.19 3absA1 ALA 408 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.45 3absA1 PHE 409 H -0.44 0.23 0.24 -0.55 8.34 7.82 3absA1 PHE 409 HA -0.08 0.13 0.56 -0.75 4.62 4.48 3absA1 PHE 409 HB2 -0.94 -0.05 0.07 -0.04 3.15 2.19 3absA1 PHE 409 HB3 -0.40 0.14 -0.01 -0.04 3.06 2.76 3absA1 PHE 409 HD2 -0.09 0.01 -0.09 -0.04 7.28 7.07 3absA1 PHE 409 HE2 0.02 0.06 -0.14 -0.04 7.38 7.27 3absA1 PHE 409 HZ 0.01 0.09 -0.10 -0.04 7.32 7.28 3absA1 HIS 410 H -0.19 0.01 -0.03 -0.55 8.41 7.65 3absA1 HIS 410 HA 0.01 0.18 0.40 -0.75 4.63 4.46 3absA1 HIS 410 HB2 -0.07 -0.12 0.06 -0.04 3.26 3.09 3absA1 HIS 410 HB3 0.02 0.10 -0.01 -0.04 3.20 3.27 3absA1 HIS 410 HD2 0.21 0.09 0.03 -0.04 6.97 7.25 3absA1 HIS 410 HE1 -0.02 -0.01 0.07 -0.04 7.75 7.75 3absA1 ASP 411 H 0.07 0.03 -0.50 -0.55 8.40 7.46 3absA1 ASP 411 HA 0.07 0.06 0.30 -0.75 4.63 4.31 3absA1 ASP 411 HB2 0.05 0.23 0.09 -0.04 2.71 3.04 3absA1 ASP 411 HB3 0.05 0.06 -0.01 -0.04 2.70 2.76 3absA1 THR 412 H 0.14 0.27 -0.19 -0.55 8.28 7.94 3absA1 THR 412 HA 0.28 0.05 0.44 -0.75 4.39 4.41 3absA1 THR 412 HB 0.22 0.11 0.05 -0.04 4.32 4.65 3absA1 THR 412 HG23 0.29 0.03 -0.27 -0.04 1.22 1.23 3absA1 ALA 413 H 0.19 0.29 -0.14 -0.55 8.40 8.20 3absA1 ALA 413 HA 0.15 0.13 0.41 -0.75 4.34 4.28 3absA1 ALA 413 HB3 0.24 0.05 0.12 -0.04 1.41 1.77 3absA1 THR 414 H 0.11 0.49 -0.16 -0.55 8.28 8.17 3absA1 THR 414 HA 0.06 0.03 0.42 -0.75 4.39 4.15 3absA1 THR 414 HB 0.04 0.05 0.15 -0.04 4.32 4.52 3absA1 THR 414 HG23 0.02 -0.02 -0.08 -0.04 1.22 1.10 3absA1 VAL 415 H -0.02 0.65 -0.04 -0.55 8.24 8.29 3absA1 VAL 415 HA -0.13 -0.04 0.37 -0.75 4.13 3.58 3absA1 VAL 415 HB -0.28 0.11 0.19 -0.04 2.12 2.09 3absA1 VAL 415 HG13 -1.03 0.01 -0.18 -0.04 0.97 -0.27 3absA1 VAL 415 HG23 -0.17 -0.03 -0.04 -0.04 0.95 0.66 3absA1 ARG 416 H -0.02 0.61 -0.14 -0.55 8.46 8.36 3absA1 ARG 416 HA -0.03 -0.03 0.37 -0.75 4.34 3.91 3absA1 ARG 416 HB2 0.09 0.03 0.15 -0.04 1.90 2.12 3absA1 ARG 416 HB3 0.08 0.23 0.04 -0.04 1.80 2.11 3absA1 ARG 416 HG2 0.18 -0.02 -0.20 -0.04 1.67 1.60 3absA1 ARG 416 HG3 0.20 0.00 -0.04 -0.04 1.67 1.79 3absA1 ARG 416 HD2 0.19 -0.06 -0.16 -0.04 3.22 3.14 3absA1 ARG 416 HD3 0.16 0.03 -0.11 -0.04 3.22 3.25 3absA1 GLN 417 H 0.02 0.47 -0.12 -0.55 8.47 8.29 3absA1 GLN 417 HA 0.02 0.12 0.55 -0.75 4.36 4.30 3absA1 GLN 417 HB2 0.03 0.03 0.16 -0.04 2.15 2.33 3absA1 GLN 417 HB3 0.02 -0.08 0.07 -0.04 2.02 2.00 3absA1 GLN 417 HG2 0.03 0.05 0.05 -0.04 2.40 2.50 3absA1 GLN 417 HG3 0.05 0.14 0.15 -0.04 2.39 2.69 3absA1 GLN 417 HE21 0.04 -0.04 0.01 -0.04 6.97 6.94 3absA1 GLN 417 HE22 0.04 0.02 0.01 -0.04 7.69 7.71 3absA1 LEU 418 H -0.01 0.59 -0.07 -0.55 8.37 8.34 3absA1 LEU 418 HA -0.00 -0.00 0.55 -0.75 4.35 4.15 3absA1 LEU 418 HB2 -0.01 0.00 0.10 -0.04 1.64 1.69 3absA1 LEU 418 HB3 -0.04 0.07 0.14 -0.04 1.64 1.77 3absA1 LEU 418 HG -0.02 0.03 -0.13 -0.04 1.64 1.48 3absA1 LEU 418 HD13 -0.00 -0.03 0.02 -0.04 0.93 0.88 3absA1 LEU 418 HD23 -0.03 -0.03 -0.05 -0.04 0.89 0.74 3absA1 LEU 419 H -0.04 0.52 -0.14 -0.55 8.37 8.16 3absA1 LEU 419 HA -0.01 0.12 0.67 -0.75 4.35 4.37 3absA1 LEU 419 HB2 -0.08 0.11 0.01 -0.04 1.64 1.64 3absA1 LEU 419 HB3 -0.03 -0.01 0.07 -0.04 1.64 1.63 3absA1 LEU 419 HG -0.07 -0.07 -0.09 -0.04 1.64 1.37 3absA1 LEU 419 HD13 -0.10 -0.00 -0.10 -0.04 0.93 0.69 3absA1 LEU 419 HD23 -0.02 0.01 -0.11 -0.04 0.89 0.73 3absA1 ASN 420 H -0.00 0.16 -0.45 -0.55 8.53 7.69 3absA1 ASN 420 HA 0.02 0.08 0.33 -0.75 4.76 4.43 3absA1 ASN 420 HB2 0.01 -0.05 -0.09 -0.04 2.88 2.71 3absA1 ASN 420 HB3 0.01 0.08 0.19 -0.04 2.79 3.04 3absA1 ASN 420 HD21 0.02 -0.07 0.02 -0.04 7.03 6.96 3absA1 ASN 420 HD22 0.02 -0.02 0.05 -0.04 7.74 7.74 3absA1 LEU 421 H 0.02 0.51 0.12 -0.55 8.37 8.46 3absA1 LEU 421 HA 0.05 0.30 0.89 -0.75 4.35 4.85 3absA1 LEU 421 HB2 0.03 -0.14 -0.07 -0.04 1.64 1.42 3absA1 LEU 421 HB3 0.12 -0.00 -0.28 -0.04 1.64 1.44 3absA1 LEU 421 HG -0.02 -0.05 -0.37 -0.04 1.64 1.16 3absA1 LEU 421 HD13 -0.07 0.00 -0.20 -0.04 0.93 0.63 3absA1 LEU 421 HD23 0.04 0.03 -0.18 -0.04 0.89 0.74 3absA1 ARG 422 H 0.09 0.67 0.41 -0.55 8.46 9.08 3absA1 ARG 422 HA 0.09 0.13 0.84 -0.75 4.34 4.65 3absA1 ARG 422 HB2 0.08 0.04 0.07 -0.04 1.90 2.05 3absA1 ARG 422 HB3 0.08 -0.04 0.09 -0.04 1.80 1.89 3absA1 ARG 422 HG2 0.05 0.12 -0.10 -0.04 1.67 1.70 3absA1 ARG 422 HG3 0.05 -0.08 -0.04 -0.04 1.67 1.56 3absA1 ARG 422 HD2 0.05 -0.13 -0.06 -0.04 3.22 3.04 3absA1 ARG 422 HD3 0.06 0.17 -0.20 -0.04 3.22 3.21 3absA1 PRO 423 HA 0.14 0.31 0.75 -0.51 4.44 5.13 3absA1 PRO 423 HB2 0.30 -0.01 -0.01 -0.04 2.28 2.53 3absA1 PRO 423 HB3 0.26 0.03 0.16 -0.04 2.02 2.43 3absA1 PRO 423 HG2 0.21 -0.03 -0.00 -0.04 2.03 2.17 3absA1 PRO 423 HG3 0.21 0.12 0.03 -0.04 2.03 2.35 3absA1 PRO 423 HD2 0.12 0.01 0.12 -0.04 3.68 3.90 3absA1 PRO 423 HD3 0.12 0.19 0.18 -0.04 3.65 4.10 3absA1 SER 424 H 0.08 0.04 0.11 -0.55 8.46 8.15 3absA1 SER 424 HA 0.07 0.25 0.59 -0.75 4.49 4.65 3absA1 SER 424 HB2 0.11 -0.13 0.18 -0.04 3.95 4.08 3absA1 SER 424 HB3 0.08 -0.12 0.16 -0.04 3.93 4.01 3absA1 PRO 425 HA 0.09 0.11 0.32 -0.51 4.44 4.45 3absA1 PRO 425 HB2 0.06 0.03 -0.01 -0.04 2.28 2.32 3absA1 PRO 425 HB3 0.06 0.09 0.11 -0.04 2.02 2.23 3absA1 PRO 425 HG2 0.06 -0.04 0.13 -0.04 2.03 2.13 3absA1 PRO 425 HG3 0.05 0.11 0.08 -0.04 2.03 2.23 3absA1 PRO 425 HD2 0.07 0.15 0.32 -0.04 3.68 4.18 3absA1 PRO 425 HD3 0.07 0.26 0.22 -0.04 3.65 4.16 3absA1 GLU 426 H 0.10 0.06 -0.15 -0.55 8.60 8.06 3absA1 GLU 426 HA 0.09 0.12 0.54 -0.75 4.29 4.28 3absA1 GLU 426 HB2 0.09 -0.05 0.17 -0.04 2.09 2.25 3absA1 GLU 426 HB3 0.07 0.10 0.11 -0.04 1.99 2.23 3absA1 GLU 426 HG2 0.03 0.16 0.06 -0.04 2.34 2.56 3absA1 GLU 426 HG3 0.05 -0.00 0.03 -0.04 2.34 2.37 3absA1 PHE 427 H 0.25 0.05 -0.14 -0.55 8.34 7.95 3absA1 PHE 427 HA 0.12 0.15 0.50 -0.75 4.62 4.64 3absA1 PHE 427 HB2 0.02 0.03 0.14 -0.04 3.15 3.30 3absA1 PHE 427 HB3 0.07 0.02 0.09 -0.04 3.06 3.21 3absA1 PHE 427 HD2 -0.02 0.19 -0.09 -0.04 7.28 7.32 3absA1 PHE 427 HE2 -0.12 0.04 -0.30 -0.04 7.38 6.95 3absA1 PHE 427 HZ 0.09 0.08 -0.31 -0.04 7.32 7.15 3absA1 GLU 428 H 0.22 0.73 -0.12 -0.55 8.60 8.88 3absA1 GLU 428 HA 0.10 0.01 0.38 -0.75 4.29 4.03 3absA1 GLU 428 HB2 0.13 0.08 -0.07 -0.04 2.09 2.19 3absA1 GLU 428 HB3 0.10 0.08 0.03 -0.04 1.99 2.15 3absA1 GLU 428 HG2 0.04 -0.03 -0.24 -0.04 2.34 2.07 3absA1 GLU 428 HG3 0.07 -0.05 -0.02 -0.04 2.34 2.29 3absA1 ARG 429 H 0.09 0.45 -0.29 -0.55 8.46 8.16 3absA1 ARG 429 HA 0.03 -0.02 0.40 -0.75 4.34 3.99 3absA1 ARG 429 HB2 0.07 0.19 0.23 -0.04 1.90 2.35 3absA1 ARG 429 HB3 0.10 0.14 0.13 -0.04 1.80 2.12 3absA1 ARG 429 HG2 0.04 -0.02 0.00 -0.04 1.67 1.65 3absA1 ARG 429 HG3 0.03 -0.05 0.08 -0.04 1.67 1.68 3absA1 ARG 429 HD2 0.05 0.03 0.03 -0.04 3.22 3.29 3absA1 ARG 429 HD3 0.03 -0.04 0.02 -0.04 3.22 3.19 3absA1 TRP 430 H 0.19 0.37 -0.20 -0.55 7.97 7.79 3absA1 TRP 430 HA -0.07 0.04 0.49 -0.75 4.62 4.32 3absA1 TRP 430 HB2 -0.07 0.07 0.18 -0.04 3.23 3.36 3absA1 TRP 430 HB3 -0.30 0.09 0.20 -0.04 3.23 3.18 3absA1 TRP 430 HD1 -0.00 0.05 0.03 -0.04 7.22 7.26 3absA1 TRP 430 HE1 0.12 0.54 -0.01 -0.04 10.20 10.80 3absA1 TRP 430 HE3 -0.89 0.07 -0.13 -0.04 7.59 6.61 3absA1 TRP 430 HZ2 0.09 -0.00 -0.08 -0.04 7.44 7.40 3absA1 TRP 430 HZ3 -0.21 -0.00 -0.09 -0.04 7.13 6.79 3absA1 TRP 430 HH2 0.13 -0.07 -0.10 -0.04 7.19 7.11 3absA1 LEU 431 H -0.04 0.59 -0.09 -0.55 8.37 8.29 3absA1 LEU 431 HA -0.58 0.02 0.45 -0.75 4.35 3.48 3absA1 LEU 431 HB2 -0.06 0.16 0.14 -0.04 1.64 1.83 3absA1 LEU 431 HB3 -0.11 -0.14 -0.05 -0.04 1.64 1.30 3absA1 LEU 431 HG -0.35 0.14 -0.02 -0.04 1.64 1.38 3absA1 LEU 431 HD13 0.20 -0.02 -0.09 -0.04 0.93 0.99 3absA1 LEU 431 HD23 0.02 -0.03 -0.03 -0.04 0.89 0.81 3absA1 GLU 432 H -0.11 0.52 -0.23 -0.55 8.60 8.24 3absA1 GLU 432 HA -0.12 0.20 0.66 -0.75 4.29 4.27 3absA1 GLU 432 HB2 -0.06 0.16 0.20 -0.04 2.09 2.35 3absA1 GLU 432 HB3 -0.06 -0.07 0.07 -0.04 1.99 1.89 3absA1 GLU 432 HG2 -0.04 0.05 0.02 -0.04 2.34 2.32 3absA1 GLU 432 HG3 -0.03 0.13 0.01 -0.04 2.34 2.41 3absA1 SER 433 H -0.17 0.52 -0.00 -0.55 8.46 8.26 3absA1 SER 433 HA -0.13 -0.01 0.48 -0.75 4.49 4.07 3absA1 SER 433 HB2 -0.29 0.18 0.21 -0.04 3.95 4.00 3absA1 SER 433 HB3 -0.13 -0.05 0.06 -0.04 3.93 3.77 3absA1 MET 434 H -0.55 0.40 -0.26 -0.55 8.47 7.51 3absA1 MET 434 HA -0.37 0.10 0.48 -0.75 4.52 3.97 3absA1 MET 434 HB2 -0.82 -0.03 0.08 -0.04 2.15 1.35 3absA1 MET 434 HB3 -0.66 -0.06 0.06 -0.04 2.03 1.33 3absA1 MET 434 HG2 -1.50 0.20 0.03 -0.04 2.63 1.32 3absA1 MET 434 HG3 -1.98 -0.08 -0.05 -0.04 2.56 0.41 3absA1 MET 434 HE3 -0.47 -0.02 -0.03 -0.04 2.10 1.54 3absA1 GLY 435 H -0.25 0.35 -0.55 -0.55 8.43 7.43 3absA1 GLY 435 HA2 -0.15 0.06 0.28 -0.51 4.01 3.68 3absA1 GLY 435 HA3 -0.18 0.04 0.48 -0.51 4.01 3.84 3absA1 ILE 436 H -0.29 0.45 -0.07 -0.55 8.25 7.80 3absA1 ILE 436 HA -0.19 0.04 0.54 -0.75 4.18 3.81 3absA1 ILE 436 HB -0.25 0.04 0.09 -0.04 1.89 1.73 3absA1 ILE 436 HG12 -0.30 -0.05 -0.08 -0.04 1.49 1.03 3absA1 ILE 436 HG13 -0.41 0.08 -0.25 -0.04 1.21 0.59 3absA1 ILE 436 HG23 -0.09 -0.00 -0.10 -0.04 0.93 0.70 3absA1 ILE 436 HD13 -0.35 0.01 -0.09 -0.04 0.88 0.41 3absA1 MET 437 H -0.14 0.39 -0.11 -0.55 8.47 8.06 3absA1 MET 437 HA -0.05 0.27 0.87 -0.75 4.52 4.86 3absA1 MET 437 HB2 -0.01 0.02 -0.32 -0.04 2.15 1.79 3absA1 MET 437 HB3 -0.04 -0.04 -0.19 -0.04 2.03 1.72 3absA1 MET 437 HG2 0.00 -0.19 -0.40 -0.04 2.63 2.00 3absA1 MET 437 HG3 0.01 0.13 -0.48 -0.04 2.56 2.18 3absA1 MET 437 HE3 0.10 0.04 -0.20 -0.04 2.10 2.00 3absA1 ALA 438 H -0.03 0.78 0.12 -0.55 8.40 8.73 3absA1 ALA 438 HA -0.03 0.08 0.61 -0.75 4.34 4.24 3absA1 ALA 438 HB3 -0.04 0.02 -0.00 -0.04 1.41 1.35 3absA1 ASN 439 H -0.01 0.17 0.06 -0.55 8.53 8.20 3absA1 ASN 439 HA 0.01 0.04 0.31 -0.75 4.76 4.36 3absA1 ASN 439 HB2 0.00 0.13 0.02 -0.04 2.88 2.99 3absA1 ASN 439 HB3 0.01 0.04 0.17 -0.04 2.79 2.97 3absA1 ASN 439 HD21 -0.00 0.00 0.01 -0.04 7.03 7.00 3absA1 ASN 439 HD22 0.00 0.04 0.05 -0.04 7.74 7.79 3absA1 GLY 440 H 0.02 0.02 -0.26 -0.55 8.43 7.66 3absA1 GLY 440 HA2 0.05 -0.02 0.23 -0.51 4.01 3.76 3absA1 GLY 440 HA3 0.04 0.18 0.34 -0.51 4.01 4.06 3absA1 ARG 441 H 0.01 0.35 -0.61 -0.55 8.46 7.66 3absA1 ARG 441 HA 0.03 0.16 0.90 -0.75 4.34 4.67 3absA1 ARG 441 HB2 0.00 0.01 -0.06 -0.04 1.90 1.82 3absA1 ARG 441 HB3 0.01 -0.03 0.04 -0.04 1.80 1.78 3absA1 ARG 441 HG2 0.02 0.04 -0.23 -0.04 1.67 1.45 3absA1 ARG 441 HG3 0.01 0.14 -0.03 -0.04 1.67 1.74 3absA1 ARG 441 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 3absA1 ARG 441 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.12 3absA1 LEU 442 H 0.02 0.11 0.13 -0.55 8.37 8.08 3absA1 LEU 442 HA -0.04 0.18 0.64 -0.75 4.35 4.38 3absA1 LEU 442 HB2 -0.01 -0.07 0.13 -0.04 1.64 1.65 3absA1 LEU 442 HB3 -0.08 0.10 0.05 -0.04 1.64 1.67 3absA1 LEU 442 HG 0.05 -0.03 0.08 -0.04 1.64 1.71 3absA1 LEU 442 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 3absA1 LEU 442 HD23 0.00 0.06 -0.10 -0.04 0.89 0.81 3absA1 THR 443 H -0.08 0.58 0.26 -0.55 8.28 8.49 3absA1 THR 443 HA -0.05 0.09 0.52 -0.75 4.39 4.19 3absA1 THR 443 HB -0.07 -0.18 0.15 -0.04 4.32 4.17 3absA1 THR 443 HG23 -0.07 0.02 -0.28 -0.04 1.22 0.84 3absA1 LYS 444 H -0.05 0.12 0.15 -0.55 8.42 8.08 3absA1 LYS 444 HA -0.05 0.13 0.43 -0.75 4.32 4.08 3absA1 LYS 444 HB2 -0.04 -0.00 0.14 -0.04 1.87 1.93 3absA1 LYS 444 HB3 -0.05 -0.01 0.10 -0.04 1.79 1.79 3absA1 LYS 444 HG2 -0.04 0.02 -0.05 -0.04 1.46 1.35 3absA1 LYS 444 HG3 -0.03 0.01 0.08 -0.04 1.46 1.48 3absA1 LYS 444 HD2 -0.02 -0.00 0.02 -0.04 1.69 1.65 3absA1 LYS 444 HD3 -0.03 -0.01 0.00 -0.04 1.68 1.61 3absA1 LYS 444 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 3absA1 LYS 444 HE3 -0.01 0.00 0.01 -0.04 2.99 2.94 3absA1 ARG 445 H -0.09 0.07 -0.12 -0.55 8.46 7.77 3absA1 ARG 445 HA -0.08 0.10 0.51 -0.75 4.34 4.11 3absA1 ARG 445 HB2 -0.12 -0.01 0.12 -0.04 1.90 1.85 3absA1 ARG 445 HB3 -0.09 -0.06 0.07 -0.04 1.80 1.67 3absA1 ARG 445 HG2 -0.12 -0.08 0.04 -0.04 1.67 1.47 3absA1 ARG 445 HG3 -0.16 0.08 -0.13 -0.04 1.67 1.41 3absA1 ARG 445 HD2 -0.12 0.01 0.02 -0.04 3.22 3.09 3absA1 ARG 445 HD3 -0.09 -0.11 0.04 -0.04 3.22 3.02 3absA1 ALA 446 H -0.12 0.22 -0.61 -0.55 8.40 7.35 3absA1 ALA 446 HA -0.20 0.03 0.54 -0.75 4.34 3.95 3absA1 ALA 446 HB3 -0.17 0.10 0.17 -0.04 1.41 1.46 3absA1 GLY 447 H -0.39 0.54 0.19 -0.55 8.43 8.23 3absA1 GLY 447 HA2 -1.25 -0.06 0.13 -0.51 4.01 2.32 3absA1 GLY 447 HA3 -0.74 0.07 0.48 -0.51 4.01 3.31 3absA1 ASP 448 H -0.15 0.22 -0.16 -0.55 8.40 7.76 3absA1 ASP 448 HA 0.01 0.14 0.85 -0.75 4.63 4.87 3absA1 ASP 448 HB2 -0.05 0.11 -0.17 -0.04 2.71 2.55 3absA1 ASP 448 HB3 -0.09 0.31 0.10 -0.04 2.70 2.97 3absA1 PRO 449 HA 0.36 0.24 0.33 -0.51 4.44 4.87 3absA1 PRO 449 HB2 0.22 0.01 -0.10 -0.04 2.28 2.37 3absA1 PRO 449 HB3 0.24 0.01 -0.36 -0.04 2.02 1.87 3absA1 PRO 449 HG2 0.09 0.00 0.03 -0.04 2.03 2.11 3absA1 PRO 449 HG3 0.15 0.03 0.03 -0.04 2.03 2.19 3absA1 PRO 449 HD2 0.08 0.15 0.22 -0.04 3.68 4.10 3absA1 PRO 449 HD3 0.14 0.18 -0.03 -0.04 3.65 3.89 3absA1 SER 450 H 0.05 0.11 -0.37 -0.55 8.46 7.71 3absA1 SER 450 HA 0.10 0.00 0.40 -0.75 4.49 4.24 3absA1 SER 450 HB2 -0.00 0.00 -0.01 -0.04 3.95 3.90 3absA1 SER 450 HB3 0.00 0.00 0.01 -0.04 3.93 3.90 3absA1 LEU 451 H -0.02 0.39 -0.40 -0.55 8.37 7.80 3absA1 LEU 451 HA -0.12 0.08 0.41 -0.75 4.35 3.96 3absA1 LEU 451 HB2 -0.22 0.05 0.13 -0.04 1.64 1.56 3absA1 LEU 451 HB3 -0.47 0.02 0.07 -0.04 1.64 1.22 3absA1 LEU 451 HG -0.34 -0.01 0.05 -0.04 1.64 1.30 3absA1 LEU 451 HD13 -0.27 0.02 -0.07 -0.04 0.93 0.57 3absA1 LEU 451 HD23 -0.93 0.02 -0.19 -0.04 0.89 -0.24 3absA1 PHE 452 H 0.12 0.23 -0.39 -0.55 8.34 7.75 3absA1 PHE 452 HA -0.25 0.17 0.49 -0.75 4.62 4.27 3absA1 PHE 452 HB2 -0.46 0.03 0.03 -0.04 3.15 2.71 3absA1 PHE 452 HB3 -0.53 -0.02 0.11 -0.04 3.06 2.57 3absA1 PHE 452 HD2 -0.73 0.10 0.03 -0.04 7.28 6.64 3absA1 PHE 452 HE2 -0.05 0.04 -0.06 -0.04 7.38 7.28 3absA1 PHE 452 HZ 0.05 -0.00 -0.26 -0.04 7.32 7.06 3absA1 PHE 453 H 0.19 0.47 -0.62 -0.55 8.34 7.83 3absA1 PHE 453 HA 0.05 0.22 0.69 -0.75 4.62 4.83 3absA1 PHE 453 HB2 -0.03 0.07 0.07 -0.04 3.15 3.22 3absA1 PHE 453 HB3 -0.01 -0.03 0.03 -0.04 3.06 3.01 3absA1 PHE 453 HD2 -0.06 -0.00 -0.07 -0.04 7.28 7.11 3absA1 PHE 453 HE2 -0.35 -0.01 -0.07 -0.04 7.38 6.90 3absA1 PHE 453 HZ -0.21 -0.06 -0.08 -0.04 7.32 6.93