============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 2 0.840 46.773 7.066 102.233 -99.200 -91.000 TYR 28 0.840 35.997 32.314 111.147 -99.200 -91.000 TRP 31 1.040 44.938 26.599 102.159 -99.200 -91.000 TRP6 31 1.020 44.827 24.685 103.551 -99.200 -91.000 TYR 34 0.840 50.656 34.983 97.401 -99.200 -91.000 PHE 56 1.000 54.943 24.243 109.799 -99.200 -91.000 TYR 57 0.840 59.966 31.495 110.885 -99.200 -91.000 TRP 64 1.040 49.059 21.543 131.508 -99.200 -91.000 TRP6 64 1.020 48.040 19.970 130.069 -99.200 -91.000 TRP 71 1.040 51.474 28.973 128.956 -99.200 -91.000 TRP6 71 1.020 50.420 26.891 129.375 -99.200 -91.000 TRP 73 1.040 52.948 32.385 122.300 -99.200 -91.000 TRP6 73 1.020 52.038 30.443 123.303 -99.200 -91.000 PHE 85 1.000 56.296 36.920 109.280 -99.200 -91.000 PHE 90 1.000 60.785 44.857 113.972 -99.200 -91.000 PHE 91 1.000 65.133 46.568 106.849 -99.200 -91.000 HIS 92 0.900 58.755 45.069 103.214 -99.200 -91.000 TYR 99 0.840 50.237 34.370 110.724 -99.200 -91.000 HIS 102 0.900 51.543 20.432 114.567 -99.200 -91.000 PHE 110 1.000 49.801 3.580 132.218 -99.200 -91.000 HIS 111 0.900 51.299 11.377 131.667 -99.200 -91.000 HIS 123 0.900 42.088 37.725 123.320 -99.200 -91.000 HIS 128 0.900 46.126 44.024 137.721 -99.200 -91.000 TYR 137 0.840 54.857 47.756 120.994 -99.200 -91.000 PHE 139 1.000 53.286 45.779 130.726 -99.200 -91.000 HIS 141 0.900 52.074 44.767 119.732 -99.200 -91.000 PHE 162 1.000 58.656 36.669 135.639 -99.200 -91.000 TYR 163 0.840 50.956 39.161 141.403 -99.200 -91.000 TYR 179 0.840 35.261 36.639 134.770 -99.200 -91.000 PHE 192 1.000 36.224 34.203 119.154 -99.200 -91.000 HIS 194 0.900 36.667 24.921 119.141 -99.200 -91.000 PHE 196 1.000 38.094 21.346 123.641 -99.200 -91.000 TYR 211 0.840 45.227 40.352 106.239 -99.200 -91.000 HIS 223 0.900 45.097 44.975 113.285 -99.200 -91.000 PHE 259 1.000 56.520 40.761 104.734 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k5mB1 GLY 1308 HA2 -0.18 -0.05 0.19 -0.51 4.01 3.47 1k5mB1 GLY 1308 HA3 -0.37 -0.09 0.20 -0.51 4.01 3.23 1k5mB1 TYR 1309 H -0.34 0.05 0.10 -0.55 8.29 7.55 1k5mB1 TYR 1309 HA 0.00 0.05 0.53 -0.75 4.56 4.39 1k5mB1 TYR 1309 HB2 0.00 -0.01 0.07 -0.04 3.06 3.08 1k5mB1 TYR 1309 HB3 0.00 0.06 0.12 -0.04 2.98 3.12 1k5mB1 TYR 1309 HD2 -0.00 0.02 0.03 -0.04 7.15 7.16 1k5mB1 TYR 1309 HE2 -0.00 -0.00 -0.00 -0.04 6.85 6.80 1k5mB1 SER 1310 H 0.14 0.21 0.28 -0.55 8.46 8.53 1k5mB1 SER 1310 HA 0.06 0.22 0.77 -0.75 4.49 4.78 1k5mB1 SER 1310 HB2 0.03 0.01 0.18 -0.04 3.95 4.13 1k5mB1 SER 1310 HB3 0.04 0.18 -0.09 -0.04 3.93 4.01 1k5mB1 ASP 1311 H 0.04 0.20 0.15 -0.55 8.40 8.24 1k5mB1 ASP 1311 HA 0.04 0.18 0.58 -0.75 4.63 4.67 1k5mB1 ASP 1311 HB2 0.03 0.05 0.01 -0.04 2.71 2.76 1k5mB1 ASP 1311 HB3 0.03 -0.08 0.10 -0.04 2.70 2.71 1k5mB1 ARG 1312 H 0.03 -0.01 -0.24 -0.55 8.46 7.70 1k5mB1 ARG 1312 HA 0.03 0.27 0.64 -0.75 4.34 4.53 1k5mB1 ARG 1312 HB2 0.03 0.04 -0.01 -0.04 1.90 1.92 1k5mB1 ARG 1312 HB3 0.02 0.05 0.12 -0.04 1.80 1.95 1k5mB1 ARG 1312 HG2 0.02 0.11 0.02 -0.04 1.67 1.79 1k5mB1 ARG 1312 HG3 0.03 -0.18 0.08 -0.04 1.67 1.56 1k5mB1 ARG 1312 HD2 0.02 -0.04 0.05 -0.04 3.22 3.21 1k5mB1 ARG 1312 HD3 0.02 0.05 0.07 -0.04 3.22 3.31 1k5mB1 VAL 1313 H 0.04 0.07 -0.21 -0.55 8.24 7.59 1k5mB1 VAL 1313 HA 0.03 0.39 1.03 -0.75 4.13 4.83 1k5mB1 VAL 1313 HB 0.06 -0.06 0.18 -0.04 2.12 2.26 1k5mB1 VAL 1313 HG13 0.03 0.00 -0.05 -0.04 0.97 0.92 1k5mB1 VAL 1313 HG23 0.03 -0.02 0.01 -0.04 0.95 0.93 1k5mB1 GLN 1314 H 0.02 0.52 0.28 -0.55 8.47 8.73 1k5mB1 GLN 1314 HA 0.01 0.16 0.80 -0.75 4.36 4.57 1k5mB1 GLN 1314 HB2 0.02 -0.05 -0.19 -0.04 2.15 1.88 1k5mB1 GLN 1314 HB3 0.02 0.00 -0.06 -0.04 2.02 1.94 1k5mB1 GLN 1314 HG2 0.03 -0.06 -1.24 -0.04 2.40 1.08 1k5mB1 GLN 1314 HG3 0.04 -0.00 -0.35 -0.04 2.39 2.04 1k5mB1 GLN 1314 HE21 0.04 -0.09 -0.12 -0.04 6.97 6.75 1k5mB1 GLN 1314 HE22 0.04 0.10 -0.14 -0.04 7.69 7.65 1k5mB1 GLN 1315 H -0.01 0.26 0.13 -0.55 8.47 8.31 1k5mB1 GLN 1315 HA -0.05 0.35 0.95 -0.75 4.36 4.85 1k5mB1 GLN 1315 HB2 -0.02 0.01 -0.05 -0.04 2.15 2.05 1k5mB1 GLN 1315 HB3 -0.02 -0.04 0.06 -0.04 2.02 1.99 1k5mB1 GLN 1315 HG2 -0.01 -0.06 -0.37 -0.04 2.40 1.92 1k5mB1 GLN 1315 HG3 -0.03 0.10 -0.06 -0.04 2.39 2.35 1k5mB1 GLN 1315 HE21 -0.01 -0.01 -0.10 -0.04 6.97 6.82 1k5mB1 GLN 1315 HE22 -0.00 -0.01 -0.16 -0.04 7.69 7.47 1k5mB1 ILE 1316 H -0.07 0.55 0.22 -0.55 8.25 8.40 1k5mB1 ILE 1316 HA 0.07 0.19 0.91 -0.75 4.18 4.60 1k5mB1 ILE 1316 HB 0.02 -0.07 0.04 -0.04 1.89 1.84 1k5mB1 ILE 1316 HG12 0.08 0.08 -0.20 -0.04 1.49 1.41 1k5mB1 ILE 1316 HG13 -0.03 -0.08 -0.43 -0.04 1.21 0.62 1k5mB1 ILE 1316 HG23 0.27 0.01 -0.18 -0.04 0.93 0.99 1k5mB1 ILE 1316 HD13 0.01 0.00 -0.19 -0.04 0.88 0.67 1k5mB1 THR 1317 H 0.08 0.23 0.06 -0.55 8.28 8.10 1k5mB1 THR 1317 HA 0.11 0.28 1.16 -0.75 4.39 5.18 1k5mB1 THR 1317 HB 0.03 -0.03 0.09 -0.04 4.32 4.36 1k5mB1 THR 1317 HG23 0.02 0.01 -0.23 -0.04 1.22 0.98 1k5mB1 LEU 1318 H 0.13 0.61 0.17 -0.55 8.37 8.74 1k5mB1 LEU 1318 HA -0.02 0.11 0.89 -0.75 4.35 4.57 1k5mB1 LEU 1318 HB2 -0.30 -0.08 -0.06 -0.04 1.64 1.16 1k5mB1 LEU 1318 HB3 -0.25 0.11 -0.14 -0.04 1.64 1.32 1k5mB1 LEU 1318 HG -0.26 0.07 -0.22 -0.04 1.64 1.19 1k5mB1 LEU 1318 HD13 -0.02 0.05 0.00 -0.04 0.93 0.92 1k5mB1 LEU 1318 HD23 -0.32 -0.03 -0.27 -0.04 0.89 0.24 1k5mB1 GLY 1319 H -0.01 0.10 0.14 -0.55 8.43 8.11 1k5mB1 GLY 1319 HA2 -0.01 -0.04 0.41 -0.51 4.01 3.86 1k5mB1 GLY 1319 HA3 -0.03 0.13 0.52 -0.51 4.01 4.12 1k5mB1 ASN 1320 H -0.02 0.18 0.23 -0.55 8.53 8.38 1k5mB1 ASN 1320 HA 0.00 0.18 0.76 -0.75 4.76 4.94 1k5mB1 ASN 1320 HB2 0.00 -0.00 0.18 -0.04 2.88 3.02 1k5mB1 ASN 1320 HB3 0.00 -0.03 0.05 -0.04 2.79 2.77 1k5mB1 ASN 1320 HD21 -0.00 0.00 0.01 -0.04 7.03 7.00 1k5mB1 ASN 1320 HD22 0.00 -0.02 0.03 -0.04 7.74 7.71 1k5mB1 SER 1321 H 0.02 0.49 -0.21 -0.55 8.46 8.22 1k5mB1 SER 1321 HA 0.02 0.19 0.99 -0.75 4.49 4.93 1k5mB1 SER 1321 HB2 0.09 0.03 0.05 -0.04 3.95 4.08 1k5mB1 SER 1321 HB3 0.01 0.04 -0.00 -0.04 3.93 3.94 1k5mB1 THR 1322 H -0.01 0.25 0.17 -0.55 8.28 8.14 1k5mB1 THR 1322 HA 0.03 0.32 1.09 -0.75 4.39 5.08 1k5mB1 THR 1322 HB -0.02 -0.04 -0.01 -0.04 4.32 4.21 1k5mB1 THR 1322 HG23 -0.04 -0.02 -0.32 -0.04 1.22 0.80 1k5mB1 ILE 1323 H -0.16 0.73 0.34 -0.55 8.25 8.60 1k5mB1 ILE 1323 HA -0.30 0.16 0.93 -0.75 4.18 4.22 1k5mB1 ILE 1323 HB -0.55 -0.05 0.08 -0.04 1.89 1.32 1k5mB1 ILE 1323 HG12 -1.10 -0.06 -0.32 -0.04 1.49 -0.03 1k5mB1 ILE 1323 HG13 -1.96 0.01 -0.15 -0.04 1.21 -0.93 1k5mB1 ILE 1323 HG23 -0.81 0.00 -0.25 -0.04 0.93 -0.17 1k5mB1 ILE 1323 HD13 -0.54 0.01 -0.08 -0.04 0.88 0.23 1k5mB1 THR 1324 H -0.15 0.23 0.16 -0.55 8.28 7.97 1k5mB1 THR 1324 HA -0.07 0.29 1.03 -0.75 4.39 4.88 1k5mB1 THR 1324 HB -0.06 -0.02 0.02 -0.04 4.32 4.22 1k5mB1 THR 1324 HG23 -0.02 -0.01 -0.19 -0.04 1.22 0.96 1k5mB1 THR 1325 H -0.02 0.60 0.29 -0.55 8.28 8.60 1k5mB1 THR 1325 HA 0.02 0.09 0.57 -0.75 4.39 4.31 1k5mB1 THR 1325 HB 0.10 0.09 -0.14 -0.04 4.32 4.33 1k5mB1 THR 1325 HG23 0.05 0.03 -0.11 -0.04 1.22 1.15 1k5mB1 GLN 1326 H 0.02 0.11 0.15 -0.55 8.47 8.20 1k5mB1 GLN 1326 HA 0.02 0.19 0.94 -0.75 4.36 4.76 1k5mB1 GLN 1326 HB2 0.01 0.00 0.05 -0.04 2.15 2.18 1k5mB1 GLN 1326 HB3 0.02 0.03 0.12 -0.04 2.02 2.14 1k5mB1 GLN 1326 HG2 0.01 0.06 -0.12 -0.04 2.40 2.31 1k5mB1 GLN 1326 HG3 0.01 -0.06 -0.19 -0.04 2.39 2.11 1k5mB1 GLN 1326 HE21 0.01 0.01 -0.03 -0.04 6.97 6.91 1k5mB1 GLN 1326 HE22 0.00 -0.01 -0.06 -0.04 7.69 7.58 1k5mB1 GLU 1327 H 0.03 -0.05 0.02 -0.55 8.60 8.05 1k5mB1 GLU 1327 HA 0.02 0.29 0.97 -0.75 4.29 4.81 1k5mB1 GLU 1327 HB2 0.02 -0.11 0.17 -0.04 2.09 2.12 1k5mB1 GLU 1327 HB3 0.02 0.05 0.23 -0.04 1.99 2.25 1k5mB1 GLU 1327 HG2 0.02 -0.07 -0.50 -0.04 2.34 1.74 1k5mB1 GLU 1327 HG3 0.02 -0.02 -0.07 -0.04 2.34 2.22 1k5mB1 ALA 1328 H 0.03 0.58 0.09 -0.55 8.40 8.55 1k5mB1 ALA 1328 HA 0.03 0.10 0.80 -0.75 4.34 4.51 1k5mB1 ALA 1328 HB3 0.05 0.02 -0.01 -0.04 1.41 1.44 1k5mB1 ALA 1329 H 0.03 0.23 0.11 -0.55 8.40 8.22 1k5mB1 ALA 1329 HA 0.03 0.13 0.74 -0.75 4.34 4.48 1k5mB1 ALA 1329 HB3 0.03 -0.00 0.12 -0.04 1.41 1.53 1k5mB1 ASN 1330 H 0.03 0.38 -0.13 -0.55 8.53 8.26 1k5mB1 ASN 1330 HA 0.03 0.04 0.31 -0.75 4.76 4.39 1k5mB1 ASN 1330 HB2 0.02 -0.06 -0.15 -0.04 2.88 2.66 1k5mB1 ASN 1330 HB3 0.01 0.16 0.33 -0.04 2.79 3.26 1k5mB1 ASN 1330 HD21 0.02 -0.00 0.04 -0.04 7.03 7.05 1k5mB1 ASN 1330 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 1k5mB1 ALA 1331 H 0.03 0.23 0.16 -0.55 8.40 8.28 1k5mB1 ALA 1331 HA 0.02 0.13 0.63 -0.75 4.34 4.36 1k5mB1 ALA 1331 HB3 0.06 0.01 -0.14 -0.04 1.41 1.30 1k5mB1 VAL 1332 H -0.02 0.58 0.31 -0.55 8.24 8.56 1k5mB1 VAL 1332 HA -0.03 0.12 0.79 -0.75 4.13 4.25 1k5mB1 VAL 1332 HB -0.08 0.03 0.17 -0.04 2.12 2.19 1k5mB1 VAL 1332 HG13 -0.12 -0.04 -0.18 -0.04 0.97 0.60 1k5mB1 VAL 1332 HG23 -0.12 0.06 0.05 -0.04 0.95 0.90 1k5mB1 VAL 1333 H -0.01 0.21 0.15 -0.55 8.24 8.05 1k5mB1 VAL 1333 HA -0.13 0.20 0.96 -0.75 4.13 4.41 1k5mB1 VAL 1333 HB 0.09 -0.07 0.14 -0.04 2.12 2.23 1k5mB1 VAL 1333 HG13 0.03 0.02 -0.29 -0.04 0.97 0.69 1k5mB1 VAL 1333 HG23 0.21 0.02 -0.12 -0.04 0.95 1.01 1k5mB1 CYS 1334 H -0.12 0.58 0.15 -0.55 8.50 8.56 1k5mB1 CYS 1334 HA -0.28 -0.10 0.42 -0.75 4.58 3.87 1k5mB1 CYS 1334 HB2 -0.02 0.07 0.27 -0.04 2.97 3.24 1k5mB1 CYS 1334 HB3 -0.08 0.03 0.02 -0.04 2.97 2.90 1k5mB1 TYR 1335 H -0.51 0.10 0.24 -0.55 8.29 7.57 1k5mB1 TYR 1335 HA 0.02 0.01 0.38 -0.75 4.56 4.22 1k5mB1 TYR 1335 HB2 0.02 0.16 0.08 -0.04 3.06 3.27 1k5mB1 TYR 1335 HB3 0.02 -0.01 0.21 -0.04 2.98 3.16 1k5mB1 TYR 1335 HD2 0.02 0.04 -0.07 -0.04 7.15 7.09 1k5mB1 TYR 1335 HE2 0.04 0.04 0.04 -0.04 6.85 6.93 1k5mB1 ALA 1336 H 0.01 0.48 -0.15 -0.55 8.40 8.19 1k5mB1 ALA 1336 HA 0.08 -0.01 0.27 -0.75 4.34 3.92 1k5mB1 ALA 1336 HB3 0.07 0.02 0.03 -0.04 1.41 1.49 1k5mB1 GLU 1337 H 0.08 0.47 -0.48 -0.55 8.60 8.14 1k5mB1 GLU 1337 HA 0.13 0.09 0.94 -0.75 4.29 4.70 1k5mB1 GLU 1337 HB2 0.10 0.08 0.03 -0.04 2.09 2.26 1k5mB1 GLU 1337 HB3 0.08 0.00 -0.08 -0.04 1.99 1.96 1k5mB1 GLU 1337 HG2 0.10 0.10 -0.39 -0.04 2.34 2.10 1k5mB1 GLU 1337 HG3 0.12 0.01 -0.07 -0.04 2.34 2.36 1k5mB1 TRP 1338 H 0.29 0.11 0.06 -0.55 7.97 7.88 1k5mB1 TRP 1338 HA -0.01 0.10 0.53 -0.75 4.62 4.48 1k5mB1 TRP 1338 HB2 -0.01 -0.04 0.05 -0.04 3.23 3.19 1k5mB1 TRP 1338 HB3 -0.02 0.03 0.03 -0.04 3.23 3.23 1k5mB1 TRP 1338 HD1 -0.06 0.21 -0.04 -0.04 7.22 7.29 1k5mB1 TRP 1338 HE1 -0.05 -0.06 -0.03 -0.04 10.20 10.01 1k5mB1 TRP 1338 HE3 -0.01 -0.01 -0.09 -0.04 7.59 7.44 1k5mB1 TRP 1338 HZ2 -0.02 -0.02 -0.05 -0.04 7.44 7.30 1k5mB1 TRP 1338 HZ3 -0.01 -0.01 -0.08 -0.04 7.13 6.99 1k5mB1 TRP 1338 HH2 -0.01 -0.02 -0.07 -0.04 7.19 7.06 1k5mB1 PRO 1339 HA -0.07 0.02 0.51 -0.51 4.44 4.39 1k5mB1 PRO 1339 HB2 -0.18 -0.06 -0.13 -0.04 2.28 1.87 1k5mB1 PRO 1339 HB3 -0.19 0.02 0.04 -0.04 2.02 1.85 1k5mB1 PRO 1339 HG2 -0.44 -0.01 -0.07 -0.04 2.03 1.47 1k5mB1 PRO 1339 HG3 -0.29 0.19 -0.15 -0.04 2.03 1.74 1k5mB1 PRO 1339 HD2 -1.63 0.04 0.10 -0.04 3.68 2.15 1k5mB1 PRO 1339 HD3 -0.78 0.20 0.03 -0.04 3.65 3.06 1k5mB1 GLU 1340 H -0.06 0.25 0.20 -0.55 8.60 8.44 1k5mB1 GLU 1340 HA -0.11 0.02 0.51 -0.75 4.29 3.95 1k5mB1 GLU 1340 HB2 0.03 -0.02 0.08 -0.04 2.09 2.14 1k5mB1 GLU 1340 HB3 0.05 0.11 -0.11 -0.04 1.99 2.00 1k5mB1 GLU 1340 HG2 0.05 0.08 -0.12 -0.04 2.34 2.31 1k5mB1 GLU 1340 HG3 0.03 0.00 -0.10 -0.04 2.34 2.24 1k5mB1 TYR 1341 H -0.02 0.06 0.10 -0.55 8.29 7.88 1k5mB1 TYR 1341 HA -0.05 0.16 0.55 -0.75 4.56 4.45 1k5mB1 TYR 1341 HB2 -0.01 -0.03 0.04 -0.04 3.06 3.01 1k5mB1 TYR 1341 HB3 -0.03 0.05 0.01 -0.04 2.98 2.97 1k5mB1 TYR 1341 HD2 -0.04 0.04 -0.05 -0.04 7.15 7.06 1k5mB1 TYR 1341 HE2 -0.03 0.06 -0.20 -0.04 6.85 6.63 1k5mB1 LEU 1342 H 0.10 0.09 0.09 -0.55 8.37 8.11 1k5mB1 LEU 1342 HA 0.04 0.17 0.54 -0.75 4.35 4.35 1k5mB1 LEU 1342 HB2 -0.02 0.08 0.08 -0.04 1.64 1.74 1k5mB1 LEU 1342 HB3 -0.00 -0.10 0.10 -0.04 1.64 1.61 1k5mB1 LEU 1342 HG 0.01 0.09 -0.37 -0.04 1.64 1.33 1k5mB1 LEU 1342 HD13 0.03 0.05 -0.10 -0.04 0.93 0.88 1k5mB1 LEU 1342 HD23 -0.01 -0.01 -0.13 -0.04 0.89 0.69 1k5mB1 PRO 1343 HA 0.03 0.07 0.43 -0.51 4.44 4.46 1k5mB1 PRO 1343 HB2 0.03 -0.13 0.04 -0.04 2.28 2.17 1k5mB1 PRO 1343 HB3 0.04 0.08 0.09 -0.04 2.02 2.18 1k5mB1 PRO 1343 HG2 0.03 -0.09 0.03 -0.04 2.03 1.96 1k5mB1 PRO 1343 HG3 0.04 0.10 0.05 -0.04 2.03 2.17 1k5mB1 PRO 1343 HD2 0.04 0.09 0.21 -0.04 3.68 3.98 1k5mB1 PRO 1343 HD3 0.05 0.38 0.25 -0.04 3.65 4.29 1k5mB1 ASP 1344 H 0.01 0.14 0.16 -0.55 8.40 8.17 1k5mB1 ASP 1344 HA 0.01 0.13 0.41 -0.75 4.63 4.43 1k5mB1 ASP 1344 HB2 0.01 -0.05 0.12 -0.04 2.71 2.74 1k5mB1 ASP 1344 HB3 0.01 0.06 -0.00 -0.04 2.70 2.72 1k5mB1 VAL 1345 H 0.01 0.03 -0.19 -0.55 8.24 7.55 1k5mB1 VAL 1345 HA 0.01 0.10 0.34 -0.75 4.13 3.83 1k5mB1 VAL 1345 HB 0.01 -0.05 0.07 -0.04 2.12 2.11 1k5mB1 VAL 1345 HG13 0.02 -0.00 -0.17 -0.04 0.97 0.78 1k5mB1 VAL 1345 HG23 0.01 0.01 0.03 -0.04 0.95 0.97 1k5mB1 ASP 1346 H 0.02 0.25 -0.53 -0.55 8.40 7.60 1k5mB1 ASP 1346 HA 0.02 0.19 0.87 -0.75 4.63 4.96 1k5mB1 ASP 1346 HB2 0.03 0.04 -0.01 -0.04 2.71 2.73 1k5mB1 ASP 1346 HB3 0.04 -0.02 0.06 -0.04 2.70 2.74 1k5mB1 ALA 1347 H 0.02 0.28 -0.20 -0.55 8.40 7.95 1k5mB1 ALA 1347 HA 0.02 -0.02 0.52 -0.75 4.34 4.10 1k5mB1 ALA 1347 HB3 0.01 0.04 -0.01 -0.04 1.41 1.40 1k5mB1 SER 1348 H 0.01 -0.04 0.13 -0.55 8.46 8.01 1k5mB1 SER 1348 HA 0.01 0.22 0.82 -0.75 4.49 4.79 1k5mB1 SER 1348 HB2 0.02 0.11 -0.09 -0.04 3.95 3.95 1k5mB1 SER 1348 HB3 0.02 -0.13 0.12 -0.04 3.93 3.91 1k5mB1 ASP 1349 H 0.01 0.03 0.12 -0.55 8.40 8.01 1k5mB1 ASP 1349 HA 0.01 0.02 0.46 -0.75 4.63 4.36 1k5mB1 ASP 1349 HB2 0.02 0.04 0.07 -0.04 2.71 2.80 1k5mB1 ASP 1349 HB3 0.01 0.00 0.10 -0.04 2.70 2.78 1k5mB1 VAL 1350 H 0.01 0.07 0.18 -0.55 8.24 7.95 1k5mB1 VAL 1350 HA 0.01 0.23 0.57 -0.75 4.13 4.18 1k5mB1 VAL 1350 HB 0.01 -0.01 0.08 -0.04 2.12 2.16 1k5mB1 VAL 1350 HG13 0.01 0.02 0.02 -0.04 0.97 0.98 1k5mB1 VAL 1350 HG23 0.01 -0.02 -0.05 -0.04 0.95 0.85 1k5mB1 ASN 1351 H 0.01 -0.06 -0.20 -0.55 8.53 7.75 1k5mB1 ASN 1351 HA 0.01 0.05 0.46 -0.75 4.76 4.52 1k5mB1 ASN 1351 HB2 0.03 -0.06 0.01 -0.04 2.88 2.81 1k5mB1 ASN 1351 HB3 0.03 0.10 0.05 -0.04 2.79 2.93 1k5mB1 ASN 1351 HD21 0.02 0.06 0.03 -0.04 7.03 7.09 1k5mB1 ASN 1351 HD22 0.02 -0.05 0.03 -0.04 7.74 7.71 1k5mB1 LYS 1352 H 0.01 0.07 0.17 -0.55 8.42 8.11 1k5mB1 LYS 1352 HA -0.01 0.08 0.58 -0.75 4.32 4.21 1k5mB1 LYS 1352 HB2 0.00 -0.05 0.20 -0.04 1.87 1.98 1k5mB1 LYS 1352 HB3 0.00 0.02 0.04 -0.04 1.79 1.80 1k5mB1 LYS 1352 HG2 -0.02 0.05 0.07 -0.04 1.46 1.52 1k5mB1 LYS 1352 HG3 -0.01 0.02 0.08 -0.04 1.46 1.50 1k5mB1 LYS 1352 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.66 1k5mB1 LYS 1352 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 1k5mB1 LYS 1352 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.93 1k5mB1 LYS 1352 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 1k5mB1 THR 1353 H -0.02 0.10 0.13 -0.55 8.28 7.95 1k5mB1 THR 1353 HA 0.01 0.16 0.75 -0.75 4.39 4.56 1k5mB1 THR 1353 HB -0.05 0.01 0.01 -0.04 4.32 4.26 1k5mB1 THR 1353 HG23 -0.03 0.00 -0.08 -0.04 1.22 1.07 1k5mB1 SER 1354 H 0.02 0.72 0.38 -0.55 8.46 9.03 1k5mB1 SER 1354 HA 0.01 0.13 0.80 -0.75 4.49 4.68 1k5mB1 SER 1354 HB2 0.09 0.03 0.00 -0.04 3.95 4.03 1k5mB1 SER 1354 HB3 0.07 -0.00 0.16 -0.04 3.93 4.11 1k5mB1 LYS 1355 H -0.01 0.20 0.09 -0.55 8.42 8.14 1k5mB1 LYS 1355 HA 0.05 0.39 0.99 -0.75 4.32 5.00 1k5mB1 LYS 1355 HB2 -0.10 -0.02 0.20 -0.04 1.87 1.91 1k5mB1 LYS 1355 HB3 -0.04 -0.03 0.09 -0.04 1.79 1.76 1k5mB1 LYS 1355 HG2 -0.19 0.10 -0.14 -0.04 1.46 1.20 1k5mB1 LYS 1355 HG3 -0.15 -0.02 -0.33 -0.04 1.46 0.92 1k5mB1 LYS 1355 HD2 -0.37 -0.01 -0.01 -0.04 1.69 1.26 1k5mB1 LYS 1355 HD3 -1.19 -0.03 -0.04 -0.04 1.68 0.38 1k5mB1 LYS 1355 HE2 -0.56 -0.01 -0.04 -0.04 2.99 2.34 1k5mB1 LYS 1355 HE3 -0.49 -0.00 -0.08 -0.04 2.99 2.38 1k5mB1 PRO 1356 HA 0.06 0.08 0.32 -0.51 4.44 4.39 1k5mB1 PRO 1356 HB2 0.16 -0.03 -0.19 -0.04 2.28 2.18 1k5mB1 PRO 1356 HB3 0.09 0.03 -0.03 -0.04 2.02 2.07 1k5mB1 PRO 1356 HG2 0.28 0.08 -0.08 -0.04 2.03 2.26 1k5mB1 PRO 1356 HG3 0.12 0.03 -0.08 -0.04 2.03 2.05 1k5mB1 PRO 1356 HD2 0.21 0.14 0.07 -0.04 3.68 4.07 1k5mB1 PRO 1356 HD3 0.21 0.36 -0.24 -0.04 3.65 3.93 1k5mB1 ASP 1357 H 0.12 0.15 -0.35 -0.55 8.40 7.77 1k5mB1 ASP 1357 HA 0.10 0.03 0.32 -0.75 4.63 4.32 1k5mB1 ASP 1357 HB2 0.07 0.15 -0.16 -0.04 2.71 2.73 1k5mB1 ASP 1357 HB3 0.05 0.00 0.14 -0.04 2.70 2.85 1k5mB1 THR 1358 H 0.04 0.21 0.25 -0.55 8.28 8.23 1k5mB1 THR 1358 HA 0.01 0.13 0.19 -0.75 4.39 3.97 1k5mB1 THR 1358 HB 0.01 -0.03 0.13 -0.04 4.32 4.38 1k5mB1 THR 1358 HG23 0.02 0.01 0.13 -0.04 1.22 1.33 1k5mB1 SER 1359 H 0.06 0.31 -0.45 -0.55 8.46 7.84 1k5mB1 SER 1359 HA 0.05 0.12 0.52 -0.75 4.49 4.43 1k5mB1 SER 1359 HB2 0.07 -0.03 0.08 -0.04 3.95 4.02 1k5mB1 SER 1359 HB3 0.05 0.01 0.04 -0.04 3.93 3.99 1k5mB1 VAL 1360 H 0.12 0.38 -0.23 -0.55 8.24 7.96 1k5mB1 VAL 1360 HA 0.32 0.14 0.86 -0.75 4.13 4.69 1k5mB1 VAL 1360 HB 0.61 0.01 -0.02 -0.04 2.12 2.68 1k5mB1 VAL 1360 HG13 0.25 -0.03 -0.39 -0.04 0.97 0.75 1k5mB1 VAL 1360 HG23 0.27 0.01 -0.17 -0.04 0.95 1.02 1k5mB1 CYS 1361 H 0.07 0.54 0.04 -0.55 8.50 8.60 1k5mB1 CYS 1361 HA -0.06 0.31 0.65 -0.75 4.58 4.72 1k5mB1 CYS 1361 HB2 -0.00 -0.11 -0.02 -0.04 2.97 2.80 1k5mB1 CYS 1361 HB3 -0.07 0.06 0.10 -0.04 2.97 3.02 1k5mB1 ARG 1362 H -0.19 0.59 0.00 -0.55 8.46 8.31 1k5mB1 ARG 1362 HA -0.24 0.13 0.48 -0.75 4.34 3.96 1k5mB1 ARG 1362 HB2 -0.20 -0.05 0.04 -0.04 1.90 1.66 1k5mB1 ARG 1362 HB3 -0.12 0.03 -0.24 -0.04 1.80 1.42 1k5mB1 ARG 1362 HG2 -0.19 -0.08 -0.55 -0.04 1.67 0.81 1k5mB1 ARG 1362 HG3 -0.83 0.06 -0.37 -0.04 1.67 0.50 1k5mB1 ARG 1362 HD2 -0.05 0.08 -0.15 -0.04 3.22 3.07 1k5mB1 ARG 1362 HD3 -0.09 -0.04 -0.12 -0.04 3.22 2.94 1k5mB1 PHE 1363 H -0.07 0.11 0.07 -0.55 8.34 7.90 1k5mB1 PHE 1363 HA -0.15 0.21 0.45 -0.75 4.62 4.38 1k5mB1 PHE 1363 HB2 -0.12 -0.05 0.00 -0.04 3.15 2.94 1k5mB1 PHE 1363 HB3 -0.09 0.00 -0.19 -0.04 3.06 2.74 1k5mB1 PHE 1363 HD2 -0.07 -0.00 -0.34 -0.04 7.28 6.82 1k5mB1 PHE 1363 HE2 -0.06 0.05 -0.27 -0.04 7.38 7.06 1k5mB1 PHE 1363 HZ -0.07 -0.02 -0.20 -0.04 7.32 6.99 1k5mB1 TYR 1364 H 0.15 0.68 0.31 -0.55 8.29 8.87 1k5mB1 TYR 1364 HA 0.03 0.11 0.87 -0.75 4.56 4.82 1k5mB1 TYR 1364 HB2 -0.04 0.02 0.19 -0.04 3.06 3.19 1k5mB1 TYR 1364 HB3 -0.00 -0.01 -0.01 -0.04 2.98 2.92 1k5mB1 TYR 1364 HD2 -0.05 0.05 0.06 -0.04 7.15 7.17 1k5mB1 TYR 1364 HE2 -0.04 0.01 0.00 -0.04 6.85 6.79 1k5mB1 THR 1365 H 0.10 0.16 0.11 -0.55 8.28 8.09 1k5mB1 THR 1365 HA -0.01 0.18 0.99 -0.75 4.39 4.80 1k5mB1 THR 1365 HB 0.02 -0.04 0.14 -0.04 4.32 4.40 1k5mB1 THR 1365 HG23 -0.03 0.06 -0.05 -0.04 1.22 1.16 1k5mB1 LEU 1366 H -0.10 0.55 0.36 -0.55 8.37 8.63 1k5mB1 LEU 1366 HA -0.01 0.06 0.73 -0.75 4.35 4.38 1k5mB1 LEU 1366 HB2 -0.26 0.00 0.17 -0.04 1.64 1.51 1k5mB1 LEU 1366 HB3 -0.05 0.12 0.20 -0.04 1.64 1.87 1k5mB1 LEU 1366 HG -0.05 -0.00 0.14 -0.04 1.64 1.69 1k5mB1 LEU 1366 HD13 -0.09 0.01 -0.13 -0.04 0.93 0.67 1k5mB1 LEU 1366 HD23 -0.63 -0.01 -0.03 -0.04 0.89 0.18 1k5mB1 ASP 1367 H 0.05 0.11 0.13 -0.55 8.40 8.14 1k5mB1 ASP 1367 HA 0.02 0.00 0.51 -0.75 4.63 4.41 1k5mB1 ASP 1367 HB2 0.09 0.03 0.09 -0.04 2.71 2.88 1k5mB1 ASP 1367 HB3 0.06 0.08 0.04 -0.04 2.70 2.83 1k5mB1 SER 1368 H 0.00 0.03 0.19 -0.55 8.46 8.13 1k5mB1 SER 1368 HA -0.06 0.16 0.56 -0.75 4.49 4.40 1k5mB1 SER 1368 HB2 -0.01 -0.06 0.09 -0.04 3.95 3.93 1k5mB1 SER 1368 HB3 -0.04 0.02 0.06 -0.04 3.93 3.94 1k5mB1 LYS 1369 H -0.14 0.66 0.42 -0.55 8.42 8.81 1k5mB1 LYS 1369 HA -0.05 0.18 0.91 -0.75 4.32 4.61 1k5mB1 LYS 1369 HB2 -0.72 -0.01 0.06 -0.04 1.87 1.15 1k5mB1 LYS 1369 HB3 -0.77 -0.05 0.01 -0.04 1.79 0.94 1k5mB1 LYS 1369 HG2 -0.02 0.11 -0.14 -0.04 1.46 1.37 1k5mB1 LYS 1369 HG3 -0.64 -0.05 -0.06 -0.04 1.46 0.67 1k5mB1 LYS 1369 HD2 -0.00 -0.11 0.02 -0.04 1.69 1.56 1k5mB1 LYS 1369 HD3 0.02 0.08 0.02 -0.04 1.68 1.76 1k5mB1 LYS 1369 HE2 0.27 0.07 -0.07 -0.04 2.99 3.23 1k5mB1 LYS 1369 HE3 0.05 -0.07 -0.07 -0.04 2.99 2.86 1k5mB1 THR 1370 H 0.09 0.18 0.13 -0.55 8.28 8.13 1k5mB1 THR 1370 HA 0.09 0.23 0.91 -0.75 4.39 4.86 1k5mB1 THR 1370 HB 0.16 -0.04 0.11 -0.04 4.32 4.50 1k5mB1 THR 1370 HG23 0.12 -0.00 -0.26 -0.04 1.22 1.03 1k5mB1 TRP 1371 H 0.31 0.94 0.30 -0.55 7.97 8.97 1k5mB1 TRP 1371 HA 0.46 0.02 0.76 -0.75 4.62 5.11 1k5mB1 TRP 1371 HB2 0.12 -0.02 -0.03 -0.04 3.23 3.26 1k5mB1 TRP 1371 HB3 0.09 0.10 0.20 -0.04 3.23 3.59 1k5mB1 TRP 1371 HD1 0.25 0.06 0.04 -0.04 7.22 7.53 1k5mB1 TRP 1371 HE1 0.12 0.00 -0.06 -0.04 10.20 10.22 1k5mB1 TRP 1371 HE3 0.07 0.06 -0.15 -0.04 7.59 7.52 1k5mB1 TRP 1371 HZ2 0.10 0.10 -0.14 -0.04 7.44 7.46 1k5mB1 TRP 1371 HZ3 0.07 0.06 -0.20 -0.04 7.13 7.01 1k5mB1 TRP 1371 HH2 0.09 -0.09 -0.39 -0.04 7.19 6.76 1k5mB1 THR 1372 H 0.46 0.10 0.21 -0.55 8.28 8.51 1k5mB1 THR 1372 HA 0.03 0.42 0.98 -0.75 4.39 5.07 1k5mB1 THR 1372 HB 0.06 0.00 0.25 -0.04 4.32 4.59 1k5mB1 THR 1372 HG23 0.11 0.04 -0.10 -0.04 1.22 1.23 1k5mB1 THR 1373 H 0.01 0.28 0.21 -0.55 8.28 8.23 1k5mB1 THR 1373 HA 0.04 0.08 0.53 -0.75 4.39 4.28 1k5mB1 THR 1373 HB 0.01 0.03 0.14 -0.04 4.32 4.46 1k5mB1 THR 1373 HG23 -0.05 0.09 0.11 -0.04 1.22 1.33 1k5mB1 GLY 1374 H 0.07 -0.01 -0.27 -0.55 8.43 7.69 1k5mB1 GLY 1374 HA2 0.03 0.20 0.64 -0.51 4.01 4.37 1k5mB1 GLY 1374 HA3 0.02 -0.01 0.26 -0.51 4.01 3.77 1k5mB1 SER 1375 H 0.19 0.31 -0.36 -0.55 8.46 8.05 1k5mB1 SER 1375 HA -0.06 -0.05 0.47 -0.75 4.49 4.10 1k5mB1 SER 1375 HB2 0.49 0.24 0.16 -0.04 3.95 4.80 1k5mB1 SER 1375 HB3 -0.20 -0.04 0.05 -0.04 3.93 3.70 1k5mB1 LYS 1376 H -0.43 -0.08 0.28 -0.55 8.42 7.63 1k5mB1 LYS 1376 HA -0.18 0.30 0.99 -0.75 4.32 4.67 1k5mB1 LYS 1376 HB2 -0.26 -0.08 -0.14 -0.04 1.87 1.35 1k5mB1 LYS 1376 HB3 -0.19 -0.09 0.05 -0.04 1.79 1.51 1k5mB1 LYS 1376 HG2 -0.12 0.20 -0.15 -0.04 1.46 1.35 1k5mB1 LYS 1376 HG3 -0.12 -0.06 -0.01 -0.04 1.46 1.23 1k5mB1 LYS 1376 HD2 -0.09 -0.27 0.10 -0.04 1.69 1.39 1k5mB1 LYS 1376 HD3 -0.09 0.28 0.07 -0.04 1.68 1.90 1k5mB1 LYS 1376 HE2 -0.06 -0.04 -0.03 -0.04 2.99 2.81 1k5mB1 LYS 1376 HE3 -0.05 -0.29 0.06 -0.04 2.99 2.68 1k5mB1 GLY 1377 H -1.06 -0.07 0.26 -0.55 8.43 7.02 1k5mB1 GLY 1377 HA2 -0.82 0.21 0.52 -0.51 4.01 3.42 1k5mB1 GLY 1377 HA3 -0.41 0.19 0.84 -0.51 4.01 4.12 1k5mB1 TRP 1378 H 0.03 0.62 0.40 -0.55 7.97 8.46 1k5mB1 TRP 1378 HA -0.34 0.27 1.13 -0.75 4.62 4.92 1k5mB1 TRP 1378 HB2 -0.26 -0.03 0.06 -0.04 3.23 2.96 1k5mB1 TRP 1378 HB3 -1.01 0.10 0.04 -0.04 3.23 2.31 1k5mB1 TRP 1378 HD1 -0.19 0.10 -0.01 -0.04 7.22 7.08 1k5mB1 TRP 1378 HE1 0.00 -0.01 0.02 -0.04 10.20 10.16 1k5mB1 TRP 1378 HE3 -0.08 0.20 0.04 -0.04 7.59 7.71 1k5mB1 TRP 1378 HZ2 0.08 0.16 -0.05 -0.04 7.44 7.60 1k5mB1 TRP 1378 HZ3 -0.44 0.03 -0.18 -0.04 7.13 6.49 1k5mB1 TRP 1378 HH2 -0.18 -0.00 -0.07 -0.04 7.19 6.89 1k5mB1 CYS 1379 H -0.48 0.49 0.35 -0.55 8.50 8.31 1k5mB1 CYS 1379 HA -0.06 0.33 1.11 -0.75 4.58 5.20 1k5mB1 CYS 1379 HB2 -0.07 -0.02 -0.19 -0.04 2.97 2.65 1k5mB1 CYS 1379 HB3 -0.16 -0.05 0.08 -0.04 2.97 2.80 1k5mB1 TRP 1380 H 0.27 0.77 0.38 -0.55 7.97 8.84 1k5mB1 TRP 1380 HA -0.02 0.15 0.94 -0.75 4.62 4.93 1k5mB1 TRP 1380 HB2 -0.05 -0.03 0.04 -0.04 3.23 3.15 1k5mB1 TRP 1380 HB3 -0.06 -0.01 -0.02 -0.04 3.23 3.10 1k5mB1 TRP 1380 HD1 -0.02 0.04 -0.03 -0.04 7.22 7.16 1k5mB1 TRP 1380 HE1 -0.01 0.32 -0.19 -0.04 10.20 10.27 1k5mB1 TRP 1380 HE3 0.00 0.11 -0.20 -0.04 7.59 7.46 1k5mB1 TRP 1380 HZ2 -0.12 0.11 -0.11 -0.04 7.44 7.28 1k5mB1 TRP 1380 HZ3 0.03 -0.03 -0.20 -0.04 7.13 6.89 1k5mB1 TRP 1380 HH2 -0.29 -0.02 -0.13 -0.04 7.19 6.71 1k5mB1 LYS 1381 H 0.10 0.20 0.18 -0.55 8.42 8.35 1k5mB1 LYS 1381 HA -0.00 0.27 1.11 -0.75 4.32 4.94 1k5mB1 LYS 1381 HB2 -0.12 -0.10 0.14 -0.04 1.87 1.75 1k5mB1 LYS 1381 HB3 -0.12 0.07 0.08 -0.04 1.79 1.78 1k5mB1 LYS 1381 HG2 -0.06 -0.15 -0.26 -0.04 1.46 0.95 1k5mB1 LYS 1381 HG3 -0.16 0.28 0.03 -0.04 1.46 1.57 1k5mB1 LYS 1381 HD2 -0.08 0.02 -0.00 -0.04 1.69 1.59 1k5mB1 LYS 1381 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.55 1k5mB1 LYS 1381 HE2 -0.09 -0.06 -0.06 -0.04 2.99 2.74 1k5mB1 LYS 1381 HE3 -0.11 0.08 0.04 -0.04 2.99 2.95 1k5mB1 LEU 1382 H -0.07 0.79 0.30 -0.55 8.37 8.84 1k5mB1 LEU 1382 HA -0.08 -0.03 0.82 -0.75 4.35 4.31 1k5mB1 LEU 1382 HB2 -0.27 0.04 -0.02 -0.04 1.64 1.35 1k5mB1 LEU 1382 HB3 -0.54 0.05 -0.08 -0.04 1.64 1.03 1k5mB1 LEU 1382 HG -0.20 -0.04 -0.38 -0.04 1.64 0.97 1k5mB1 LEU 1382 HD13 -0.73 0.01 -0.22 -0.04 0.93 -0.04 1k5mB1 LEU 1382 HD23 -0.34 0.00 -0.16 -0.04 0.89 0.35 1k5mB1 PRO 1383 HA 0.07 0.02 0.27 -0.51 4.44 4.29 1k5mB1 PRO 1383 HB2 0.36 0.03 -0.00 -0.04 2.28 2.63 1k5mB1 PRO 1383 HB3 0.46 0.02 0.03 -0.04 2.02 2.49 1k5mB1 PRO 1383 HG2 0.12 0.23 0.03 -0.04 2.03 2.37 1k5mB1 PRO 1383 HG3 0.15 0.01 0.09 -0.04 2.03 2.24 1k5mB1 PRO 1383 HD2 0.06 0.32 0.48 -0.04 3.68 4.50 1k5mB1 PRO 1383 HD3 0.14 0.02 0.29 -0.04 3.65 4.05 1k5mB1 ASP 1384 H 0.02 0.15 -0.28 -0.55 8.40 7.74 1k5mB1 ASP 1384 HA 0.10 0.10 0.28 -0.75 4.63 4.36 1k5mB1 ASP 1384 HB2 -0.02 0.11 0.00 -0.04 2.71 2.77 1k5mB1 ASP 1384 HB3 -0.08 0.02 -0.00 -0.04 2.70 2.60 1k5mB1 ALA 1385 H 0.03 0.76 0.07 -0.55 8.40 8.71 1k5mB1 ALA 1385 HA 0.10 -0.02 0.08 -0.75 4.34 3.75 1k5mB1 ALA 1385 HB3 0.06 -0.02 -0.01 -0.04 1.41 1.40 1k5mB1 LEU 1386 H 0.06 0.49 -0.49 -0.55 8.37 7.89 1k5mB1 LEU 1386 HA -0.05 0.16 0.88 -0.75 4.35 4.58 1k5mB1 LEU 1386 HB2 0.08 0.10 0.01 -0.04 1.64 1.80 1k5mB1 LEU 1386 HB3 -0.22 -0.04 0.15 -0.04 1.64 1.49 1k5mB1 LEU 1386 HG -0.13 -0.09 -0.20 -0.04 1.64 1.17 1k5mB1 LEU 1386 HD13 -0.29 0.00 -0.09 -0.04 0.93 0.51 1k5mB1 LEU 1386 HD23 -0.14 0.03 -0.13 -0.04 0.89 0.61 1k5mB1 LYS 1387 H 0.10 0.57 -0.15 -0.55 8.42 8.39 1k5mB1 LYS 1387 HA 0.08 0.07 0.33 -0.75 4.32 4.05 1k5mB1 LYS 1387 HB2 -0.03 -0.00 0.07 -0.04 1.87 1.86 1k5mB1 LYS 1387 HB3 0.07 0.06 0.13 -0.04 1.79 2.01 1k5mB1 LYS 1387 HG2 0.14 -0.07 0.04 -0.04 1.46 1.52 1k5mB1 LYS 1387 HG3 0.28 -0.03 -0.23 -0.04 1.46 1.43 1k5mB1 LYS 1387 HD2 0.27 -0.00 -0.02 -0.04 1.69 1.90 1k5mB1 LYS 1387 HD3 0.15 0.02 0.06 -0.04 1.68 1.87 1k5mB1 LYS 1387 HE2 0.11 -0.12 -0.00 -0.04 2.99 2.94 1k5mB1 LYS 1387 HE3 0.16 -0.02 -0.04 -0.04 2.99 3.05 1k5mB1 ASP 1388 H 0.09 0.11 -0.37 -0.55 8.40 7.69 1k5mB1 ASP 1388 HA 0.15 0.23 0.86 -0.75 4.63 5.11 1k5mB1 ASP 1388 HB2 0.07 -0.02 0.05 -0.04 2.71 2.77 1k5mB1 ASP 1388 HB3 0.06 -0.01 0.20 -0.04 2.70 2.90 1k5mB1 MET 1389 H 0.03 0.53 -0.28 -0.55 8.47 8.20 1k5mB1 MET 1389 HA -0.06 0.14 0.92 -0.75 4.52 4.77 1k5mB1 MET 1389 HB2 -0.41 0.14 0.24 -0.04 2.15 2.07 1k5mB1 MET 1389 HB3 -1.08 -0.00 0.03 -0.04 2.03 0.93 1k5mB1 MET 1389 HG2 -0.09 -0.10 -0.08 -0.04 2.63 2.33 1k5mB1 MET 1389 HG3 -0.24 0.03 0.03 -0.04 2.56 2.34 1k5mB1 MET 1389 HE3 0.01 0.05 -0.04 -0.04 2.10 2.09 1k5mB1 GLY 1390 H 0.06 0.23 0.16 -0.55 8.43 8.32 1k5mB1 GLY 1390 HA2 0.12 0.08 0.33 -0.51 4.01 4.02 1k5mB1 GLY 1390 HA3 0.22 0.04 0.42 -0.51 4.01 4.17 1k5mB1 VAL 1391 H 0.19 0.24 0.23 -0.55 8.24 8.35 1k5mB1 VAL 1391 HA 0.09 0.05 0.47 -0.75 4.13 3.99 1k5mB1 VAL 1391 HB 0.15 0.26 0.06 -0.04 2.12 2.55 1k5mB1 VAL 1391 HG13 0.05 -0.01 -0.06 -0.04 0.97 0.91 1k5mB1 VAL 1391 HG23 0.08 -0.01 0.06 -0.04 0.95 1.05 1k5mB1 PHE 1392 H 0.31 0.21 -0.06 -0.55 8.34 8.25 1k5mB1 PHE 1392 HA 0.12 0.00 0.41 -0.75 4.62 4.40 1k5mB1 PHE 1392 HB2 0.20 0.00 0.17 -0.04 3.15 3.48 1k5mB1 PHE 1392 HB3 -0.09 0.20 0.17 -0.04 3.06 3.31 1k5mB1 PHE 1392 HD2 0.11 0.08 -0.13 -0.04 7.28 7.31 1k5mB1 PHE 1392 HE2 0.07 -0.01 -0.11 -0.04 7.38 7.29 1k5mB1 PHE 1392 HZ 0.16 -0.03 -0.09 -0.04 7.32 7.33 1k5mB1 GLY 1393 H 0.16 0.57 -0.21 -0.55 8.43 8.40 1k5mB1 GLY 1393 HA2 0.05 0.03 0.39 -0.51 4.01 3.98 1k5mB1 GLY 1393 HA3 0.14 0.03 0.04 -0.51 4.01 3.71 1k5mB1 GLN 1394 H 0.09 0.34 -0.30 -0.55 8.47 8.06 1k5mB1 GLN 1394 HA 0.19 0.04 0.30 -0.75 4.36 4.14 1k5mB1 GLN 1394 HB2 0.09 0.05 0.10 -0.04 2.15 2.35 1k5mB1 GLN 1394 HB3 0.22 -0.03 -0.04 -0.04 2.02 2.13 1k5mB1 GLN 1394 HG2 0.10 0.19 -0.02 -0.04 2.40 2.64 1k5mB1 GLN 1394 HG3 0.11 -0.06 -0.04 -0.04 2.39 2.36 1k5mB1 GLN 1394 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.92 1k5mB1 GLN 1394 HE22 0.07 0.02 -0.07 -0.04 7.69 7.68 1k5mB1 ASN 1395 H -0.12 0.53 -0.19 -0.55 8.53 8.21 1k5mB1 ASN 1395 HA -0.05 -0.03 0.42 -0.75 4.76 4.35 1k5mB1 ASN 1395 HB2 -0.77 0.17 0.15 -0.04 2.88 2.39 1k5mB1 ASN 1395 HB3 -2.36 -0.04 -0.07 -0.04 2.79 0.28 1k5mB1 ASN 1395 HD21 -0.07 -0.12 -0.04 -0.04 7.03 6.76 1k5mB1 ASN 1395 HD22 -0.13 0.44 0.02 -0.04 7.74 8.04 1k5mB1 MET 1396 H -0.28 0.47 -0.34 -0.55 8.47 7.77 1k5mB1 MET 1396 HA -0.05 -0.01 0.42 -0.75 4.52 4.11 1k5mB1 MET 1396 HB2 -0.35 0.14 0.12 -0.04 2.15 2.02 1k5mB1 MET 1396 HB3 -0.40 0.12 0.07 -0.04 2.03 1.78 1k5mB1 MET 1396 HG2 -0.21 -0.07 -0.11 -0.04 2.63 2.20 1k5mB1 MET 1396 HG3 -0.12 -0.06 -0.03 -0.04 2.56 2.30 1k5mB1 MET 1396 HE3 -0.06 -0.04 -0.29 -0.04 2.10 1.67 1k5mB1 PHE 1397 H 0.04 0.40 -0.19 -0.55 8.34 8.04 1k5mB1 PHE 1397 HA -0.06 0.09 0.69 -0.75 4.62 4.59 1k5mB1 PHE 1397 HB2 -0.19 0.11 0.14 -0.04 3.15 3.17 1k5mB1 PHE 1397 HB3 -0.29 -0.16 0.09 -0.04 3.06 2.66 1k5mB1 PHE 1397 HD2 -0.07 0.03 0.03 -0.04 7.28 7.23 1k5mB1 PHE 1397 HE2 0.00 0.06 -0.04 -0.04 7.38 7.36 1k5mB1 PHE 1397 HZ 0.04 -0.04 -0.05 -0.04 7.32 7.23 1k5mB1 PHE 1398 H 0.17 0.33 -0.13 -0.55 8.34 8.15 1k5mB1 PHE 1398 HA -0.03 0.18 0.59 -0.75 4.62 4.60 1k5mB1 PHE 1398 HB2 -0.12 0.04 0.07 -0.04 3.15 3.10 1k5mB1 PHE 1398 HB3 -0.27 -0.07 0.02 -0.04 3.06 2.70 1k5mB1 PHE 1398 HD2 -0.05 0.29 0.01 -0.04 7.28 7.49 1k5mB1 PHE 1398 HE2 -0.03 -0.06 0.00 -0.04 7.38 7.25 1k5mB1 PHE 1398 HZ -0.03 -0.04 -0.01 -0.04 7.32 7.20 1k5mB1 HIS 1399 H 0.17 0.33 -0.21 -0.55 8.41 8.16 1k5mB1 HIS 1399 HA 0.07 0.16 0.89 -0.75 4.63 5.00 1k5mB1 HIS 1399 HB2 0.12 0.13 0.13 -0.04 3.26 3.60 1k5mB1 HIS 1399 HB3 0.13 0.12 0.13 -0.04 3.20 3.54 1k5mB1 HIS 1399 HD2 0.08 -0.20 -0.49 -0.04 6.97 6.31 1k5mB1 HIS 1399 HE1 -0.19 -0.05 -0.05 -0.04 7.75 7.42 1k5mB1 SER 1400 H 0.13 0.54 0.34 -0.55 8.46 8.92 1k5mB1 SER 1400 HA 0.06 0.10 0.69 -0.75 4.49 4.59 1k5mB1 SER 1400 HB2 0.05 -0.09 0.13 -0.04 3.95 3.99 1k5mB1 SER 1400 HB3 0.05 0.03 0.11 -0.04 3.93 4.08 1k5mB1 LEU 1401 H 0.16 0.47 0.14 -0.55 8.37 8.60 1k5mB1 LEU 1401 HA 0.06 0.28 0.90 -0.75 4.35 4.83 1k5mB1 LEU 1401 HB2 0.06 -0.08 -0.13 -0.04 1.64 1.44 1k5mB1 LEU 1401 HB3 0.02 -0.04 -0.10 -0.04 1.64 1.48 1k5mB1 LEU 1401 HG 0.06 -0.06 -0.47 -0.04 1.64 1.13 1k5mB1 LEU 1401 HD13 0.04 -0.03 -0.16 -0.04 0.93 0.74 1k5mB1 LEU 1401 HD23 0.05 0.05 -0.24 -0.04 0.89 0.71 1k5mB1 GLY 1402 H -0.01 0.50 0.37 -0.55 8.43 8.74 1k5mB1 GLY 1402 HA2 -0.25 0.14 0.68 -0.51 4.01 4.07 1k5mB1 GLY 1402 HA3 -0.18 0.06 0.43 -0.51 4.01 3.81 1k5mB1 ARG 1403 H -0.44 0.59 0.45 -0.55 8.46 8.50 1k5mB1 ARG 1403 HA -0.41 0.11 0.55 -0.75 4.34 3.84 1k5mB1 ARG 1403 HB2 -1.85 0.05 0.18 -0.04 1.90 0.25 1k5mB1 ARG 1403 HB3 -0.57 -0.06 0.02 -0.04 1.80 1.15 1k5mB1 ARG 1403 HG2 -0.34 -0.13 0.10 -0.04 1.67 1.26 1k5mB1 ARG 1403 HG3 -0.48 0.07 -0.15 -0.04 1.67 1.07 1k5mB1 ARG 1403 HD2 -0.26 -0.04 0.03 -0.04 3.22 2.91 1k5mB1 ARG 1403 HD3 -0.16 -0.15 0.03 -0.04 3.22 2.90 1k5mB1 SER 1404 H -0.21 0.28 0.19 -0.55 8.46 8.18 1k5mB1 SER 1404 HA -0.27 0.20 0.54 -0.75 4.49 4.20 1k5mB1 SER 1404 HB2 -0.16 0.05 -0.33 -0.04 3.95 3.47 1k5mB1 SER 1404 HB3 -0.26 -0.04 -0.11 -0.04 3.93 3.47 1k5mB1 GLY 1405 H -0.34 0.69 0.28 -0.55 8.43 8.51 1k5mB1 GLY 1405 HA2 -0.19 0.22 0.65 -0.51 4.01 4.18 1k5mB1 GLY 1405 HA3 -0.23 -0.00 0.44 -0.51 4.01 3.71 1k5mB1 TYR 1406 H -0.08 0.72 0.36 -0.55 8.29 8.74 1k5mB1 TYR 1406 HA -0.16 0.28 0.77 -0.75 4.56 4.70 1k5mB1 TYR 1406 HB2 -0.09 -0.05 -0.14 -0.04 3.06 2.74 1k5mB1 TYR 1406 HB3 -0.11 -0.03 -0.14 -0.04 2.98 2.66 1k5mB1 TYR 1406 HD2 -0.11 0.01 -0.29 -0.04 7.15 6.72 1k5mB1 TYR 1406 HE2 -0.10 0.01 -0.17 -0.04 6.85 6.56 1k5mB1 THR 1407 H -0.03 0.53 0.15 -0.55 8.28 8.38 1k5mB1 THR 1407 HA -0.06 0.25 0.85 -0.75 4.39 4.67 1k5mB1 THR 1407 HB -0.12 0.02 0.06 -0.04 4.32 4.23 1k5mB1 THR 1407 HG23 -0.20 -0.02 -0.06 -0.04 1.22 0.91 1k5mB1 VAL 1408 H -0.01 0.71 0.22 -0.55 8.24 8.62 1k5mB1 VAL 1408 HA 0.03 0.18 0.98 -0.75 4.13 4.56 1k5mB1 VAL 1408 HB -0.05 -0.01 0.06 -0.04 2.12 2.08 1k5mB1 VAL 1408 HG13 -0.11 -0.01 -0.23 -0.04 0.97 0.58 1k5mB1 VAL 1408 HG23 -0.09 -0.01 -0.15 -0.04 0.95 0.66 1k5mB1 HIS 1409 H 0.05 0.56 0.20 -0.55 8.41 8.69 1k5mB1 HIS 1409 HA -0.05 0.32 1.06 -0.75 4.63 5.21 1k5mB1 HIS 1409 HB2 -0.02 -0.03 -0.21 -0.04 3.26 2.96 1k5mB1 HIS 1409 HB3 -0.12 -0.03 0.14 -0.04 3.20 3.15 1k5mB1 HIS 1409 HD2 -0.16 -0.05 -0.17 -0.04 6.97 6.55 1k5mB1 HIS 1409 HE1 -0.05 -0.05 -0.22 -0.04 7.75 7.39 1k5mB1 VAL 1410 H -0.26 0.52 0.23 -0.55 8.24 8.18 1k5mB1 VAL 1410 HA -0.21 0.24 1.05 -0.75 4.13 4.45 1k5mB1 VAL 1410 HB -0.15 -0.06 0.06 -0.04 2.12 1.93 1k5mB1 VAL 1410 HG13 -0.13 0.01 -0.19 -0.04 0.97 0.62 1k5mB1 VAL 1410 HG23 -0.14 -0.01 -0.17 -0.04 0.95 0.59 1k5mB1 GLN 1411 H -0.17 0.84 0.43 -0.55 8.47 9.04 1k5mB1 GLN 1411 HA -0.15 0.26 1.12 -0.75 4.36 4.84 1k5mB1 GLN 1411 HB2 -0.08 -0.07 0.12 -0.04 2.15 2.08 1k5mB1 GLN 1411 HB3 -0.05 -0.02 0.03 -0.04 2.02 1.94 1k5mB1 GLN 1411 HG2 0.01 -0.01 -0.09 -0.04 2.40 2.27 1k5mB1 GLN 1411 HG3 -0.27 -0.03 -0.53 -0.04 2.39 1.52 1k5mB1 GLN 1411 HE21 -0.02 -0.02 -0.08 -0.04 6.97 6.81 1k5mB1 GLN 1411 HE22 0.01 0.00 -0.05 -0.04 7.69 7.61 1k5mB1 CYS 1412 H -0.03 0.54 0.18 -0.55 8.50 8.64 1k5mB1 CYS 1412 HA 0.02 0.10 0.59 -0.75 4.58 4.53 1k5mB1 CYS 1412 HB2 0.02 0.07 0.01 -0.04 2.97 3.03 1k5mB1 CYS 1412 HB3 0.06 -0.06 -0.07 -0.04 2.97 2.87 1k5mB1 ASN 1413 H 0.00 0.11 0.18 -0.55 8.53 8.28 1k5mB1 ASN 1413 HA 0.01 0.20 0.91 -0.75 4.76 5.12 1k5mB1 ASN 1413 HB2 -0.01 0.07 0.15 -0.04 2.88 3.04 1k5mB1 ASN 1413 HB3 -0.00 -0.04 0.08 -0.04 2.79 2.79 1k5mB1 ASN 1413 HD21 -0.02 -0.03 -0.01 -0.04 7.03 6.93 1k5mB1 ASN 1413 HD22 -0.03 0.08 -0.17 -0.04 7.74 7.58 1k5mB1 ALA 1414 H -0.04 0.19 0.14 -0.55 8.40 8.14 1k5mB1 ALA 1414 HA -0.29 0.10 0.40 -0.75 4.34 3.80 1k5mB1 ALA 1414 HB3 -0.38 0.02 0.07 -0.04 1.41 1.08 1k5mB1 THR 1415 H -0.20 0.14 0.21 -0.55 8.28 7.89 1k5mB1 THR 1415 HA 0.08 0.28 0.87 -0.75 4.39 4.87 1k5mB1 THR 1415 HB 0.31 -0.02 0.18 -0.04 4.32 4.74 1k5mB1 THR 1415 HG23 0.08 0.03 -0.08 -0.04 1.22 1.21 1k5mB1 LYS 1416 H 0.16 0.18 0.13 -0.55 8.42 8.33 1k5mB1 LYS 1416 HA 0.02 0.22 0.43 -0.75 4.32 4.24 1k5mB1 LYS 1416 HB2 -0.11 -0.04 0.08 -0.04 1.87 1.76 1k5mB1 LYS 1416 HB3 -0.15 0.05 0.19 -0.04 1.79 1.84 1k5mB1 LYS 1416 HG2 -0.01 0.12 0.03 -0.04 1.46 1.56 1k5mB1 LYS 1416 HG3 0.03 -0.06 0.06 -0.04 1.46 1.44 1k5mB1 LYS 1416 HD2 -0.02 -0.04 0.04 -0.04 1.69 1.63 1k5mB1 LYS 1416 HD3 -0.06 0.01 0.06 -0.04 1.68 1.65 1k5mB1 LYS 1416 HE2 -0.01 0.09 0.02 -0.04 2.99 3.05 1k5mB1 LYS 1416 HE3 0.01 -0.02 0.02 -0.04 2.99 2.95 1k5mB1 PHE 1417 H 0.41 -0.12 -0.70 -0.55 8.34 7.38 1k5mB1 PHE 1417 HA 0.00 0.22 0.88 -0.75 4.62 4.97 1k5mB1 PHE 1417 HB2 0.01 -0.05 -0.02 -0.04 3.15 3.05 1k5mB1 PHE 1417 HB3 -0.06 -0.01 0.07 -0.04 3.06 3.03 1k5mB1 PHE 1417 HD2 0.01 -0.07 -0.02 -0.04 7.28 7.16 1k5mB1 PHE 1417 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 1k5mB1 PHE 1417 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.27 1k5mB1 HIS 1418 H 0.33 0.23 -0.04 -0.55 8.41 8.39 1k5mB1 HIS 1418 HA 0.02 0.27 0.81 -0.75 4.63 4.97 1k5mB1 HIS 1418 HB2 0.02 0.07 0.15 -0.04 3.26 3.46 1k5mB1 HIS 1418 HB3 -0.04 0.08 0.04 -0.04 3.20 3.24 1k5mB1 HIS 1418 HD2 -0.11 0.06 -0.02 -0.04 6.97 6.85 1k5mB1 HIS 1418 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.71 1k5mB1 SER 1419 H 0.02 0.51 0.35 -0.55 8.46 8.79 1k5mB1 SER 1419 HA 0.06 0.09 0.77 -0.75 4.49 4.65 1k5mB1 SER 1419 HB2 -0.00 -0.01 0.08 -0.04 3.95 3.97 1k5mB1 SER 1419 HB3 0.03 -0.04 0.05 -0.04 3.93 3.93 1k5mB1 GLY 1420 H 0.10 0.08 0.13 -0.55 8.43 8.19 1k5mB1 GLY 1420 HA2 0.22 0.33 0.15 -0.51 4.01 4.20 1k5mB1 GLY 1420 HA3 0.19 0.12 0.64 -0.51 4.01 4.45 1k5mB1 CYS 1421 H 0.44 0.72 0.23 -0.55 8.50 9.34 1k5mB1 CYS 1421 HA 0.24 0.33 1.16 -0.75 4.58 5.57 1k5mB1 CYS 1421 HB2 0.11 -0.01 -0.20 -0.04 2.97 2.84 1k5mB1 CYS 1421 HB3 0.15 -0.31 0.17 -0.04 2.97 2.94 1k5mB1 LEU 1422 H 0.16 0.60 0.22 -0.55 8.37 8.80 1k5mB1 LEU 1422 HA -0.06 0.23 0.94 -0.75 4.35 4.70 1k5mB1 LEU 1422 HB2 -0.05 -0.04 0.02 -0.04 1.64 1.53 1k5mB1 LEU 1422 HB3 -0.12 0.03 -0.21 -0.04 1.64 1.29 1k5mB1 LEU 1422 HG -0.65 -0.02 -0.26 -0.04 1.64 0.66 1k5mB1 LEU 1422 HD13 -0.24 0.01 -0.18 -0.04 0.93 0.49 1k5mB1 LEU 1422 HD23 -0.97 -0.00 -0.29 -0.04 0.89 -0.42 1k5mB1 LEU 1423 H -0.01 0.82 0.29 -0.55 8.37 8.93 1k5mB1 LEU 1423 HA -0.36 0.18 0.94 -0.75 4.35 4.35 1k5mB1 LEU 1423 HB2 -0.09 -0.03 0.02 -0.04 1.64 1.49 1k5mB1 LEU 1423 HB3 -0.07 -0.00 0.17 -0.04 1.64 1.70 1k5mB1 LEU 1423 HG -0.18 0.00 -0.35 -0.04 1.64 1.08 1k5mB1 LEU 1423 HD13 -0.67 0.04 -0.11 -0.04 0.93 0.14 1k5mB1 LEU 1423 HD23 -0.10 -0.01 -0.13 -0.04 0.89 0.61 1k5mB1 VAL 1424 H -0.17 0.76 0.26 -0.55 8.24 8.54 1k5mB1 VAL 1424 HA -0.03 0.32 1.04 -0.75 4.13 4.70 1k5mB1 VAL 1424 HB -0.07 -0.05 0.09 -0.04 2.12 2.05 1k5mB1 VAL 1424 HG13 -0.05 -0.01 -0.20 -0.04 0.97 0.67 1k5mB1 VAL 1424 HG23 -0.05 -0.01 -0.25 -0.04 0.95 0.60 1k5mB1 VAL 1425 H -0.03 0.62 0.24 -0.55 8.24 8.52 1k5mB1 VAL 1425 HA -0.01 0.30 1.16 -0.75 4.13 4.83 1k5mB1 VAL 1425 HB -0.06 -0.07 -0.26 -0.04 2.12 1.69 1k5mB1 VAL 1425 HG13 -0.08 -0.01 -0.11 -0.04 0.97 0.73 1k5mB1 VAL 1425 HG23 0.03 0.08 -0.23 -0.04 0.95 0.78 1k5mB1 VAL 1426 H -0.02 0.73 0.23 -0.55 8.24 8.63 1k5mB1 VAL 1426 HA -0.08 0.23 1.08 -0.75 4.13 4.61 1k5mB1 VAL 1426 HB -0.04 0.03 0.15 -0.04 2.12 2.22 1k5mB1 VAL 1426 HG13 -0.04 -0.02 -0.22 -0.04 0.97 0.66 1k5mB1 VAL 1426 HG23 -0.05 -0.03 -0.18 -0.04 0.95 0.65 1k5mB1 ILE 1427 H -0.20 0.66 0.30 -0.55 8.25 8.45 1k5mB1 ILE 1427 HA -0.68 0.26 0.95 -0.75 4.18 3.95 1k5mB1 ILE 1427 HB -0.51 -0.09 0.11 -0.04 1.89 1.37 1k5mB1 ILE 1427 HG12 -0.87 0.06 -0.18 -0.04 1.49 0.45 1k5mB1 ILE 1427 HG13 -0.40 -0.06 -0.31 -0.04 1.21 0.39 1k5mB1 ILE 1427 HG23 -0.99 0.04 -0.21 -0.04 0.93 -0.28 1k5mB1 ILE 1427 HD13 -0.63 -0.01 -0.12 -0.04 0.88 0.09 1k5mB1 PRO 1428 HA -0.04 0.17 0.72 -0.51 4.44 4.79 1k5mB1 PRO 1428 HB2 0.06 0.00 0.05 -0.04 2.28 2.35 1k5mB1 PRO 1428 HB3 0.02 0.05 0.10 -0.04 2.02 2.14 1k5mB1 PRO 1428 HG2 0.22 0.02 0.09 -0.04 2.03 2.32 1k5mB1 PRO 1428 HG3 0.11 0.02 0.03 -0.04 2.03 2.14 1k5mB1 PRO 1428 HD2 -0.00 0.08 0.25 -0.04 3.68 3.97 1k5mB1 PRO 1428 HD3 -0.04 0.37 0.29 -0.04 3.65 4.23 1k5mB1 GLU 1429 H -0.00 0.65 0.33 -0.55 8.60 9.03 1k5mB1 GLU 1429 HA 0.08 0.08 0.34 -0.75 4.29 4.03 1k5mB1 GLU 1429 HB2 0.06 0.12 0.02 -0.04 2.09 2.26 1k5mB1 GLU 1429 HB3 0.08 -0.06 0.17 -0.04 1.99 2.14 1k5mB1 GLU 1429 HG2 0.05 0.02 -0.05 -0.04 2.34 2.31 1k5mB1 GLU 1429 HG3 0.06 -0.04 -0.04 -0.04 2.34 2.27 1k5mB1 HIS 1430 H 0.08 0.13 -0.21 -0.55 8.41 7.87 1k5mB1 HIS 1430 HA -0.05 0.14 0.40 -0.75 4.63 4.36 1k5mB1 HIS 1430 HB2 -0.12 0.07 -0.04 -0.04 3.26 3.13 1k5mB1 HIS 1430 HB3 -0.07 -0.06 0.10 -0.04 3.20 3.14 1k5mB1 HIS 1430 HD2 -0.04 0.05 -0.18 -0.04 6.97 6.76 1k5mB1 HIS 1430 HE1 -0.06 -0.08 -0.14 -0.04 7.75 7.43 1k5mB1 GLN 1431 H 0.07 0.40 0.13 -0.55 8.47 8.53 1k5mB1 GLN 1431 HA -0.01 -0.02 0.51 -0.75 4.36 4.08 1k5mB1 GLN 1431 HB2 0.04 0.03 0.10 -0.04 2.15 2.28 1k5mB1 GLN 1431 HB3 0.03 -0.00 0.16 -0.04 2.02 2.16 1k5mB1 GLN 1431 HG2 0.01 0.10 -0.10 -0.04 2.40 2.36 1k5mB1 GLN 1431 HG3 0.02 -0.04 0.03 -0.04 2.39 2.36 1k5mB1 GLN 1431 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.89 1k5mB1 GLN 1431 HE22 0.01 0.04 -0.04 -0.04 7.69 7.66 1k5mB1 LEU 1432 H -0.09 0.07 0.21 -0.55 8.37 8.00 1k5mB1 LEU 1432 HA -0.17 0.29 0.56 -0.75 4.35 4.28 1k5mB1 LEU 1432 HB2 -0.08 -0.11 0.03 -0.04 1.64 1.44 1k5mB1 LEU 1432 HB3 -0.11 0.02 0.09 -0.04 1.64 1.60 1k5mB1 LEU 1432 HG -0.22 0.07 0.10 -0.04 1.64 1.55 1k5mB1 LEU 1432 HD13 -0.12 -0.03 -0.02 -0.04 0.93 0.73 1k5mB1 LEU 1432 HD23 -0.60 -0.01 -0.12 -0.04 0.89 0.12 1k5mB1 ALA 1433 H -0.05 0.53 0.33 -0.55 8.40 8.66 1k5mB1 ALA 1433 HA -0.02 0.13 0.66 -0.75 4.34 4.37 1k5mB1 ALA 1433 HB3 -0.01 -0.01 -0.03 -0.04 1.41 1.31 1k5mB1 SER 1434 H -0.01 0.19 0.14 -0.55 8.46 8.23 1k5mB1 SER 1434 HA -0.01 0.21 0.68 -0.75 4.49 4.62 1k5mB1 SER 1434 HB2 -0.01 0.07 0.03 -0.04 3.95 4.00 1k5mB1 SER 1434 HB3 -0.01 -0.18 -0.18 -0.04 3.93 3.53 1k5mB1 HIS 1435 H 0.05 0.72 0.16 -0.55 8.41 8.79 1k5mB1 HIS 1435 HA -0.03 0.03 0.20 -0.75 4.63 4.07 1k5mB1 HIS 1435 HB2 -0.08 0.12 -0.45 -0.04 3.26 2.81 1k5mB1 HIS 1435 HB3 -0.10 -0.09 -0.08 -0.04 3.20 2.89 1k5mB1 HIS 1435 HD2 0.00 -0.06 0.01 -0.04 6.97 6.87 1k5mB1 HIS 1435 HE1 -0.05 0.00 -0.07 -0.04 7.75 7.60 1k5mB1 GLU 1436 H 0.01 0.03 -0.21 -0.55 8.60 7.88 1k5mB1 GLU 1436 HA -0.09 0.11 0.53 -0.75 4.29 4.08 1k5mB1 GLU 1436 HB2 0.00 -0.13 0.04 -0.04 2.09 1.96 1k5mB1 GLU 1436 HB3 -0.02 0.09 -0.08 -0.04 1.99 1.94 1k5mB1 GLU 1436 HG2 -0.02 0.05 0.04 -0.04 2.34 2.36 1k5mB1 GLU 1436 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.31 1k5mB1 GLY 1437 H -0.05 0.13 -0.50 -0.55 8.43 7.46 1k5mB1 GLY 1437 HA2 -0.04 0.09 0.24 -0.51 4.01 3.78 1k5mB1 GLY 1437 HA3 -0.06 0.08 0.31 -0.51 4.01 3.84 1k5mB1 GLY 1438 H -0.03 0.12 0.12 -0.55 8.43 8.09 1k5mB1 GLY 1438 HA2 -0.02 0.03 0.36 -0.51 4.01 3.87 1k5mB1 GLY 1438 HA3 -0.02 0.04 0.42 -0.51 4.01 3.93 1k5mB1 ASN 1439 H -0.01 0.16 0.14 -0.55 8.53 8.26 1k5mB1 ASN 1439 HA -0.01 0.23 0.81 -0.75 4.76 5.04 1k5mB1 ASN 1439 HB2 -0.00 0.00 0.16 -0.04 2.88 3.00 1k5mB1 ASN 1439 HB3 -0.01 0.02 -0.05 -0.04 2.79 2.71 1k5mB1 ASN 1439 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 1k5mB1 ASN 1439 HD22 -0.00 0.01 0.05 -0.04 7.74 7.75 1k5mB1 VAL 1440 H -0.01 0.26 -0.22 -0.55 8.24 7.72 1k5mB1 VAL 1440 HA 0.00 0.16 0.85 -0.75 4.13 4.39 1k5mB1 VAL 1440 HB -0.01 -0.07 -0.04 -0.04 2.12 1.96 1k5mB1 VAL 1440 HG13 0.00 -0.00 -0.09 -0.04 0.97 0.84 1k5mB1 VAL 1440 HG23 -0.01 0.02 -0.11 -0.04 0.95 0.81 1k5mB1 SER 1441 H 0.02 0.15 0.12 -0.55 8.46 8.20 1k5mB1 SER 1441 HA 0.02 0.20 0.84 -0.75 4.49 4.79 1k5mB1 SER 1441 HB2 0.03 -0.04 0.02 -0.04 3.95 3.92 1k5mB1 SER 1441 HB3 0.04 0.09 -0.04 -0.04 3.93 3.98 1k5mB1 VAL 1442 H 0.03 0.18 0.05 -0.55 8.24 7.96 1k5mB1 VAL 1442 HA 0.04 0.11 0.39 -0.75 4.13 3.92 1k5mB1 VAL 1442 HB 0.06 -0.01 0.02 -0.04 2.12 2.14 1k5mB1 VAL 1442 HG13 0.09 0.05 -0.19 -0.04 0.97 0.88 1k5mB1 VAL 1442 HG23 -0.00 -0.00 -0.24 -0.04 0.95 0.66 1k5mB1 LYS 1443 H 0.21 0.33 0.33 -0.55 8.42 8.74 1k5mB1 LYS 1443 HA 0.15 0.09 0.57 -0.75 4.32 4.38 1k5mB1 LYS 1443 HB2 0.45 0.08 0.24 -0.04 1.87 2.59 1k5mB1 LYS 1443 HB3 0.20 -0.13 0.02 -0.04 1.79 1.84 1k5mB1 LYS 1443 HG2 0.16 0.03 0.08 -0.04 1.46 1.68 1k5mB1 LYS 1443 HG3 0.12 -0.03 0.08 -0.04 1.46 1.59 1k5mB1 LYS 1443 HD2 0.10 0.08 -0.07 -0.04 1.69 1.76 1k5mB1 LYS 1443 HD3 0.11 -0.02 0.14 -0.04 1.68 1.87 1k5mB1 LYS 1443 HE2 0.07 -0.00 -0.01 -0.04 2.99 3.01 1k5mB1 LYS 1443 HE3 0.06 -0.02 -0.00 -0.04 2.99 2.99 1k5mB1 TYR 1444 H 0.21 0.16 0.16 -0.55 8.29 8.26 1k5mB1 TYR 1444 HA 0.08 0.11 0.26 -0.75 4.56 4.25 1k5mB1 TYR 1444 HB2 -0.03 0.04 0.14 -0.04 3.06 3.17 1k5mB1 TYR 1444 HB3 -0.04 -0.10 0.08 -0.04 2.98 2.89 1k5mB1 TYR 1444 HD2 -0.16 -0.04 -0.10 -0.04 7.15 6.81 1k5mB1 TYR 1444 HE2 -0.57 0.17 -0.01 -0.04 6.85 6.40 1k5mB1 THR 1445 H -0.02 0.03 -0.24 -0.55 8.28 7.50 1k5mB1 THR 1445 HA -0.27 0.15 0.31 -0.75 4.39 3.82 1k5mB1 THR 1445 HB -1.03 -0.02 -0.03 -0.04 4.32 3.20 1k5mB1 THR 1445 HG23 -0.31 0.01 -0.04 -0.04 1.22 0.84 1k5mB1 PHE 1446 H -0.18 0.29 -0.19 -0.55 8.34 7.71 1k5mB1 PHE 1446 HA -0.07 0.06 0.39 -0.75 4.62 4.25 1k5mB1 PHE 1446 HB2 -0.03 0.13 0.05 -0.04 3.15 3.26 1k5mB1 PHE 1446 HB3 -0.05 -0.04 0.11 -0.04 3.06 3.04 1k5mB1 PHE 1446 HD2 -0.03 0.03 0.04 -0.04 7.28 7.29 1k5mB1 PHE 1446 HE2 -0.02 -0.04 -0.01 -0.04 7.38 7.27 1k5mB1 PHE 1446 HZ -0.02 -0.02 -0.09 -0.04 7.32 7.16 1k5mB1 THR 1447 H 0.06 0.30 -0.31 -0.55 8.28 7.78 1k5mB1 THR 1447 HA -0.02 0.10 0.61 -0.75 4.39 4.33 1k5mB1 THR 1447 HB 0.10 -0.03 -0.13 -0.04 4.32 4.21 1k5mB1 THR 1447 HG23 0.30 0.01 -0.18 -0.04 1.22 1.31 1k5mB1 HIS 1448 H -0.14 0.42 -0.37 -0.55 8.41 7.78 1k5mB1 HIS 1448 HA -0.14 0.05 0.70 -0.75 4.63 4.49 1k5mB1 HIS 1448 HB2 -1.09 0.12 0.08 -0.04 3.26 2.33 1k5mB1 HIS 1448 HB3 -0.35 -0.08 0.11 -0.04 3.20 2.84 1k5mB1 HIS 1448 HD2 0.05 -0.07 -0.04 -0.04 6.97 6.86 1k5mB1 HIS 1448 HE1 0.13 -0.01 -0.20 -0.04 7.75 7.62 1k5mB1 PRO 1449 HA -0.08 0.14 0.38 -0.51 4.44 4.37 1k5mB1 PRO 1449 HB2 -0.07 0.07 -0.15 -0.04 2.28 2.09 1k5mB1 PRO 1449 HB3 -0.07 0.06 -0.05 -0.04 2.02 1.92 1k5mB1 PRO 1449 HG2 -0.05 -0.00 -0.04 -0.04 2.03 1.90 1k5mB1 PRO 1449 HG3 -0.10 0.04 -0.14 -0.04 2.03 1.78 1k5mB1 PRO 1449 HD2 -0.12 0.03 -0.03 -0.04 3.68 3.52 1k5mB1 PRO 1449 HD3 -0.10 0.23 -0.53 -0.04 3.65 3.21 1k5mB1 GLY 1450 H 0.00 0.06 -0.33 -0.55 8.43 7.62 1k5mB1 GLY 1450 HA2 0.07 0.14 0.21 -0.51 4.01 3.92 1k5mB1 GLY 1450 HA3 0.05 0.11 0.53 -0.51 4.01 4.18 1k5mB1 GLU 1451 H 0.09 0.15 0.22 -0.55 8.60 8.51 1k5mB1 GLU 1451 HA 0.20 0.09 0.46 -0.75 4.29 4.29 1k5mB1 GLU 1451 HB2 0.07 -0.06 0.21 -0.04 2.09 2.28 1k5mB1 GLU 1451 HB3 0.06 0.16 0.22 -0.04 1.99 2.39 1k5mB1 GLU 1451 HG2 0.06 0.02 0.09 -0.04 2.34 2.46 1k5mB1 GLU 1451 HG3 0.08 -0.06 0.16 -0.04 2.34 2.48 1k5mB1 ARG 1452 H 0.11 0.14 -0.26 -0.55 8.46 7.89 1k5mB1 ARG 1452 HA 0.20 0.07 0.52 -0.75 4.34 4.38 1k5mB1 ARG 1452 HB2 0.03 0.13 0.07 -0.04 1.90 2.09 1k5mB1 ARG 1452 HB3 0.05 -0.00 0.06 -0.04 1.80 1.87 1k5mB1 ARG 1452 HG2 0.09 -0.08 -0.02 -0.04 1.67 1.62 1k5mB1 ARG 1452 HG3 0.05 0.01 0.05 -0.04 1.67 1.74 1k5mB1 ARG 1452 HD2 0.05 0.00 0.03 -0.04 3.22 3.26 1k5mB1 ARG 1452 HD3 0.08 0.02 0.04 -0.04 3.22 3.31 1k5mB1 GLY 1453 H 0.07 0.23 -0.45 -0.55 8.43 7.73 1k5mB1 GLY 1453 HA2 -0.25 -0.01 0.32 -0.51 4.01 3.56 1k5mB1 GLY 1453 HA3 -0.95 0.04 0.33 -0.51 4.01 2.92 1k5mB1 ILE 1454 H -0.42 0.66 0.38 -0.55 8.25 8.32 1k5mB1 ILE 1454 HA -0.12 0.14 0.89 -0.75 4.18 4.34 1k5mB1 ILE 1454 HB -0.17 -0.07 0.13 -0.04 1.89 1.73 1k5mB1 ILE 1454 HG12 -0.07 0.06 0.00 -0.04 1.49 1.44 1k5mB1 ILE 1454 HG13 -0.13 -0.07 -0.14 -0.04 1.21 0.83 1k5mB1 ILE 1454 HG23 -0.10 -0.02 -0.21 -0.04 0.93 0.56 1k5mB1 ILE 1454 HD13 -0.09 0.01 -0.03 -0.04 0.88 0.73 1k5mB1 ASP 1455 H -0.08 0.19 0.07 -0.55 8.40 8.04 1k5mB1 ASP 1455 HA -0.19 0.20 0.97 -0.75 4.63 4.86 1k5mB1 ASP 1455 HB2 0.01 0.01 0.14 -0.04 2.71 2.83 1k5mB1 ASP 1455 HB3 -0.04 -0.15 0.07 -0.04 2.70 2.54 1k5mB1 LEU 1456 H -0.40 0.71 0.26 -0.55 8.37 8.40 1k5mB1 LEU 1456 HA -0.15 0.18 0.53 -0.75 4.35 4.15 1k5mB1 LEU 1456 HB2 -0.31 -0.07 -0.14 -0.04 1.64 1.08 1k5mB1 LEU 1456 HB3 -0.17 0.04 -0.03 -0.04 1.64 1.45 1k5mB1 LEU 1456 HG -0.26 0.08 -0.39 -0.04 1.64 1.03 1k5mB1 LEU 1456 HD13 -0.13 0.01 -0.24 -0.04 0.93 0.53 1k5mB1 LEU 1456 HD23 -0.12 -0.00 -0.30 -0.04 0.89 0.43 1k5mB1 SER 1457 H -0.30 0.12 -0.11 -0.55 8.46 7.63 1k5mB1 SER 1457 HA -0.17 0.11 0.37 -0.75 4.49 4.04 1k5mB1 SER 1457 HB2 -0.26 -0.22 0.24 -0.04 3.95 3.66 1k5mB1 SER 1457 HB3 -0.10 0.02 0.04 -0.04 3.93 3.85 1k5mB1 SER 1458 H -0.12 0.24 -0.88 -0.55 8.46 7.16 1k5mB1 SER 1458 HA -0.14 0.02 0.33 -0.75 4.49 3.95 1k5mB1 SER 1458 HB2 -0.06 0.19 -0.17 -0.04 3.95 3.87 1k5mB1 SER 1458 HB3 -0.05 -0.12 -0.63 -0.04 3.93 3.09 1k5mB1 ALA 1459 H -0.12 0.29 -0.28 -0.55 8.40 7.75 1k5mB1 ALA 1459 HA -0.13 0.31 0.49 -0.75 4.34 4.25 1k5mB1 ALA 1459 HB3 0.04 0.00 0.10 -0.04 1.41 1.52 1k5mB1 ALA 1460 H -0.08 0.26 0.10 -0.55 8.40 8.13 1k5mB1 ALA 1460 HA -0.07 0.56 0.74 -0.75 4.34 4.82 1k5mB1 ALA 1460 HB3 -0.11 -0.08 0.11 -0.04 1.41 1.30 1k5mB1 ASP 1461 H -0.10 -0.12 0.32 -0.55 8.40 7.96 1k5mB1 ASP 1461 HA -0.08 0.30 0.47 -0.75 4.63 4.57 1k5mB1 ASP 1461 HB2 -0.15 -0.19 0.14 -0.04 2.71 2.47 1k5mB1 ASP 1461 HB3 -0.19 -0.23 0.25 -0.04 2.70 2.49 1k5mB1 THR 1462 H -0.10 -0.06 0.20 -0.55 8.28 7.77 1k5mB1 THR 1462 HA -0.08 0.08 0.37 -0.75 4.39 4.01 1k5mB1 THR 1462 HB -0.06 0.04 0.15 -0.04 4.32 4.42 1k5mB1 THR 1462 HG23 -0.07 -0.03 0.18 -0.04 1.22 1.25 1k5mB1 ILE 1463 H -0.04 0.07 0.04 -0.55 8.25 7.76 1k5mB1 ILE 1463 HA -0.02 0.25 0.86 -0.75 4.18 4.52 1k5mB1 ILE 1463 HB -0.02 0.00 0.01 -0.04 1.89 1.84 1k5mB1 ILE 1463 HG12 -0.01 -0.04 -0.00 -0.04 1.49 1.39 1k5mB1 ILE 1463 HG13 -0.00 0.04 0.00 -0.04 1.21 1.21 1k5mB1 ILE 1463 HG23 -0.01 0.01 0.07 -0.04 0.93 0.97 1k5mB1 ILE 1463 HD13 -0.01 0.01 -0.31 -0.04 0.88 0.53 1k5mB1 GLY 1464 H -0.04 -0.13 -0.46 -0.55 8.43 7.26 1k5mB1 GLY 1464 HA2 -0.03 0.20 0.16 -0.51 4.01 3.83 1k5mB1 GLY 1464 HA3 -0.01 0.08 0.36 -0.51 4.01 3.92 1k5mB1 PRO 1465 HA -0.05 0.28 0.81 -0.51 4.44 4.97 1k5mB1 PRO 1465 HB2 -0.07 0.00 0.01 -0.04 2.28 2.18 1k5mB1 PRO 1465 HB3 -0.04 0.06 -0.09 -0.04 2.02 1.90 1k5mB1 PRO 1465 HG2 -0.09 0.01 0.01 -0.04 2.03 1.92 1k5mB1 PRO 1465 HG3 -0.06 0.13 -0.02 -0.04 2.03 2.03 1k5mB1 PRO 1465 HD2 -0.07 -0.09 0.08 -0.04 3.68 3.56 1k5mB1 PRO 1465 HD3 -0.05 -0.04 -0.15 -0.04 3.65 3.37 1k5mB1 GLY 1466 H -0.10 0.15 -0.06 -0.55 8.43 7.89 1k5mB1 GLY 1466 HA2 -0.34 0.29 0.58 -0.51 4.01 4.03 1k5mB1 GLY 1466 HA3 -0.35 -0.00 0.39 -0.51 4.01 3.54 1k5mB1 ARG 1467 H -0.12 0.60 0.05 -0.55 8.46 8.43 1k5mB1 ARG 1467 HA -0.05 0.00 0.35 -0.75 4.34 3.88 1k5mB1 ARG 1467 HB2 -0.06 0.14 0.07 -0.04 1.90 2.00 1k5mB1 ARG 1467 HB3 -0.02 -0.37 0.08 -0.04 1.80 1.44 1k5mB1 ARG 1467 HG2 0.00 0.06 -0.11 -0.04 1.67 1.58 1k5mB1 ARG 1467 HG3 0.00 -0.00 -0.03 -0.04 1.67 1.59 1k5mB1 ARG 1467 HD2 0.01 -0.09 -0.00 -0.04 3.22 3.10 1k5mB1 ARG 1467 HD3 0.07 -0.01 -0.01 -0.04 3.22 3.24 1k5mB1 ALA 1468 H -0.02 -0.05 0.02 -0.55 8.40 7.80 1k5mB1 ALA 1468 HA -0.16 0.22 0.89 -0.75 4.34 4.54 1k5mB1 ALA 1468 HB3 -0.14 -0.02 0.05 -0.04 1.41 1.26 1k5mB1 PHE 1469 H 0.11 -0.09 -0.00 -0.55 8.34 7.81 1k5mB1 PHE 1469 HA 0.03 0.28 0.75 -0.75 4.62 4.92 1k5mB1 PHE 1469 HB2 -0.00 -0.09 -0.02 -0.04 3.15 2.99 1k5mB1 PHE 1469 HB3 0.04 -0.18 0.15 -0.04 3.06 3.04 1k5mB1 PHE 1469 HD2 0.03 -0.02 -0.07 -0.04 7.28 7.18 1k5mB1 PHE 1469 HE2 0.03 -0.04 0.02 -0.04 7.38 7.35 1k5mB1 PHE 1469 HZ 0.03 -0.05 0.02 -0.04 7.32 7.28 1k5mB1 TYR 1470 H 0.32 -0.08 0.11 -0.55 8.29 8.09 1k5mB1 TYR 1470 HA 0.00 0.47 0.53 -0.75 4.56 4.80 1k5mB1 TYR 1470 HB2 0.02 -0.15 0.12 -0.04 3.06 3.01 1k5mB1 TYR 1470 HB3 -0.08 -0.07 -0.01 -0.04 2.98 2.78 1k5mB1 TYR 1470 HD2 -0.04 -0.06 -0.00 -0.04 7.15 7.01 1k5mB1 TYR 1470 HE2 0.01 -0.02 0.03 -0.04 6.85 6.83 1k5mB1 THR 1471 H 0.16 0.01 0.03 -0.55 8.28 7.93 1k5mB1 THR 1471 HA -0.01 0.19 0.43 -0.75 4.39 4.25 1k5mB1 THR 1471 HB 0.06 -0.01 0.01 -0.04 4.32 4.34 1k5mB1 THR 1471 HG23 0.02 -0.04 0.15 -0.04 1.22 1.32 1k5mB1 THR 1472 H 0.10 0.17 0.11 -0.55 8.28 8.11 1k5mB1 THR 1472 HA -0.37 0.10 0.31 -0.75 4.39 3.68 1k5mB1 THR 1472 HB -0.03 -0.09 0.05 -0.04 4.32 4.21 1k5mB1 THR 1472 HG23 -0.15 0.02 -0.05 -0.04 1.22 1.01 1k5mB1 LYS 1473 H 0.04 -0.04 -0.08 -0.55 8.42 7.78 1k5mB1 LYS 1473 HA 0.06 0.23 0.86 -0.75 4.32 4.72 1k5mB1 LYS 1473 HB2 0.07 -0.06 0.04 -0.04 1.87 1.89 1k5mB1 LYS 1473 HB3 0.07 0.04 0.03 -0.04 1.79 1.89 1k5mB1 LYS 1473 HG2 0.01 0.08 -0.06 -0.04 1.46 1.45 1k5mB1 LYS 1473 HG3 0.02 -0.11 -0.06 -0.04 1.46 1.27 1k5mB1 LYS 1473 HD2 0.07 -0.02 -0.02 -0.04 1.69 1.68 1k5mB1 LYS 1473 HD3 0.04 0.02 -0.02 -0.04 1.68 1.68 1k5mB1 LYS 1473 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.95 1k5mB1 LYS 1473 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.89 1k5mB1 ASN 1474 H 0.08 0.22 0.09 -0.55 8.53 8.38 1k5mB1 ASN 1474 HA 0.20 -0.09 0.30 -0.75 4.76 4.42 1k5mB1 ASN 1474 HB2 0.12 0.25 -0.18 -0.04 2.88 3.03 1k5mB1 ASN 1474 HB3 0.04 0.02 -0.17 -0.04 2.79 2.64 1k5mB1 ASN 1474 HD21 -0.13 0.06 0.03 -0.04 7.03 6.96 1k5mB1 ASN 1474 HD22 -0.05 0.05 -0.02 -0.04 7.74 7.68 1k5mB1 ASN 1475 H -0.05 0.22 0.05 -0.55 8.53 8.20 1k5mB1 ASN 1475 HA -0.17 0.07 0.37 -0.75 4.76 4.27 1k5mB1 ASN 1475 HB2 -0.35 0.07 0.11 -0.04 2.88 2.67 1k5mB1 ASN 1475 HB3 -0.25 0.01 0.18 -0.04 2.79 2.69 1k5mB1 ASN 1475 HD21 0.05 0.01 -0.05 -0.04 7.03 6.99 1k5mB1 ASN 1475 HD22 -0.15 0.02 0.02 -0.04 7.74 7.58 1k5mB1 GLU 1476 H -0.13 0.27 0.34 -0.55 8.60 8.54 1k5mB1 GLU 1476 HA -0.02 0.16 0.90 -0.75 4.29 4.58 1k5mB1 GLU 1476 HB2 0.06 -0.02 -0.11 -0.04 2.09 1.99 1k5mB1 GLU 1476 HB3 0.17 -0.02 0.02 -0.04 1.99 2.11 1k5mB1 GLU 1476 HG2 0.06 -0.05 -0.01 -0.04 2.34 2.30 1k5mB1 GLU 1476 HG3 0.05 0.01 -0.03 -0.04 2.34 2.33 1k5mB1 VAL 1477 H -0.01 0.16 0.10 -0.55 8.24 7.94 1k5mB1 VAL 1477 HA -0.04 -0.06 0.24 -0.75 4.13 3.52 1k5mB1 VAL 1477 HB 0.04 0.02 0.12 -0.04 2.12 2.26 1k5mB1 VAL 1477 HG13 0.01 0.01 -0.06 -0.04 0.97 0.90 1k5mB1 VAL 1477 HG23 0.01 0.01 0.09 -0.04 0.95 1.02 1k5mB1 GLY 1478 H -0.09 0.03 0.14 -0.55 8.43 7.96 1k5mB1 GLY 1478 HA2 -0.03 0.10 0.37 -0.51 4.01 3.94 1k5mB1 GLY 1478 HA3 0.03 0.15 0.99 -0.51 4.01 4.68 1k5mB1 GLY 1479 H -0.41 0.06 0.05 -0.55 8.43 7.58 1k5mB1 GLY 1479 HA2 -0.98 0.13 0.59 -0.51 4.01 3.25 1k5mB1 GLY 1479 HA3 -0.58 0.04 0.33 -0.51 4.01 3.29 1k5mB1 PRO 1480 HA -0.03 0.16 0.76 -0.51 4.44 4.81 1k5mB1 PRO 1480 HB2 -0.05 0.12 -0.05 -0.04 2.28 2.26 1k5mB1 PRO 1480 HB3 -0.04 0.03 0.01 -0.04 2.02 1.98 1k5mB1 PRO 1480 HG2 -0.05 0.01 -0.02 -0.04 2.03 1.93 1k5mB1 PRO 1480 HG3 -0.02 0.13 0.01 -0.04 2.03 2.11 1k5mB1 PRO 1480 HD2 -0.15 0.02 0.23 -0.04 3.68 3.74 1k5mB1 PRO 1480 HD3 -0.04 0.13 0.16 -0.04 3.65 3.87 1k5mB1 VAL 1481 H 0.01 0.54 0.04 -0.55 8.24 8.28 1k5mB1 VAL 1481 HA 0.15 0.04 0.45 -0.75 4.13 4.02 1k5mB1 VAL 1481 HB 0.02 0.07 -0.33 -0.04 2.12 1.83 1k5mB1 VAL 1481 HG13 0.02 0.00 -0.06 -0.04 0.97 0.89 1k5mB1 VAL 1481 HG23 0.04 -0.02 -0.06 -0.04 0.95 0.87 1k5mB1 LYS 1482 H 0.08 0.21 0.17 -0.55 8.42 8.33 1k5mB1 LYS 1482 HA -0.03 0.18 0.69 -0.75 4.32 4.41 1k5mB1 LYS 1482 HB2 -0.02 0.19 0.20 -0.04 1.87 2.19 1k5mB1 LYS 1482 HB3 -0.07 -0.10 0.18 -0.04 1.79 1.76 1k5mB1 LYS 1482 HG2 -0.06 -0.04 -0.17 -0.04 1.46 1.15 1k5mB1 LYS 1482 HG3 -0.04 0.23 -0.08 -0.04 1.46 1.53 1k5mB1 LYS 1482 HD2 -0.05 0.06 -0.02 -0.04 1.69 1.63 1k5mB1 LYS 1482 HD3 -0.08 0.00 0.06 -0.04 1.68 1.62 1k5mB1 LYS 1482 HE2 -0.06 -0.04 -0.03 -0.04 2.99 2.82 1k5mB1 LYS 1482 HE3 -0.07 0.03 0.09 -0.04 2.99 3.00 1k5mB1 ASP 1483 H 0.03 0.14 -0.43 -0.55 8.40 7.60 1k5mB1 ASP 1483 HA -0.04 0.01 0.53 -0.75 4.63 4.37 1k5mB1 ASP 1483 HB2 0.12 0.01 0.06 -0.04 2.71 2.87 1k5mB1 ASP 1483 HB3 -0.04 -0.12 -0.04 -0.04 2.70 2.46 1k5mB1 VAL 1484 H -0.10 -0.02 0.35 -0.55 8.24 7.93 1k5mB1 VAL 1484 HA -0.07 0.17 0.29 -0.75 4.13 3.78 1k5mB1 VAL 1484 HB -0.11 -0.06 0.08 -0.04 2.12 2.00 1k5mB1 VAL 1484 HG13 -0.11 0.09 0.03 -0.04 0.97 0.95 1k5mB1 VAL 1484 HG23 -0.13 -0.05 0.16 -0.04 0.95 0.89 1k5mB1 ILE 1485 H -0.20 -0.00 0.02 -0.55 8.25 7.52 1k5mB1 ILE 1485 HA -0.12 0.09 0.52 -0.75 4.18 3.92 1k5mB1 ILE 1485 HB -0.23 -0.01 0.10 -0.04 1.89 1.71 1k5mB1 ILE 1485 HG12 -0.20 0.09 0.02 -0.04 1.49 1.35 1k5mB1 ILE 1485 HG13 -0.19 -0.01 0.08 -0.04 1.21 1.05 1k5mB1 ILE 1485 HG23 -0.99 0.01 -0.14 -0.04 0.93 -0.23 1k5mB1 ILE 1485 HD13 -0.06 -0.00 0.12 -0.04 0.88 0.89 1k5mB1 TYR 1486 H -0.10 0.12 -0.68 -0.55 8.29 7.09 1k5mB1 TYR 1486 HA 0.01 0.60 0.99 -0.75 4.56 5.40 1k5mB1 TYR 1486 HB2 -0.00 -0.01 0.02 -0.04 3.06 3.03 1k5mB1 TYR 1486 HB3 0.01 -0.15 0.19 -0.04 2.98 2.99 1k5mB1 TYR 1486 HD2 -0.00 0.12 -0.11 -0.04 7.15 7.12 1k5mB1 TYR 1486 HE2 -0.00 0.03 -0.08 -0.04 6.85 6.75 1k5mB1 ASN 1487 H 0.05 0.41 -0.28 -0.55 8.53 8.16 1k5mB1 ASN 1487 HA 0.06 0.08 0.22 -0.75 4.76 4.36 1k5mB1 ASN 1487 HB2 0.12 -0.01 -0.38 -0.04 2.88 2.57 1k5mB1 ASN 1487 HB3 0.10 0.05 -0.00 -0.04 2.79 2.91 1k5mB1 ASN 1487 HD21 0.07 0.11 -0.86 -0.04 7.03 6.31 1k5mB1 ASN 1487 HD22 0.10 -0.05 -0.55 -0.04 7.74 7.20 1k5mB1 MET 1488 H 0.08 0.19 -0.49 -0.55 8.47 7.71 1k5mB1 MET 1488 HA 0.04 -0.01 0.26 -0.75 4.52 4.05 1k5mB1 MET 1488 HB2 -0.03 0.24 0.01 -0.04 2.15 2.33 1k5mB1 MET 1488 HB3 -0.06 -0.05 0.23 -0.04 2.03 2.10 1k5mB1 MET 1488 HG2 -0.02 0.19 -0.01 -0.04 2.63 2.74 1k5mB1 MET 1488 HG3 0.01 -0.13 -0.40 -0.04 2.56 1.99 1k5mB1 MET 1488 HE3 -0.07 0.04 -0.17 -0.04 2.10 1.85 1k5mB1 ASN 1489 H 0.10 0.39 -0.14 -0.55 8.53 8.34 1k5mB1 ASN 1489 HA 0.02 0.04 0.52 -0.75 4.76 4.58 1k5mB1 ASN 1489 HB2 0.06 0.01 0.16 -0.04 2.88 3.07 1k5mB1 ASN 1489 HB3 0.05 0.20 -0.20 -0.04 2.79 2.80 1k5mB1 ASN 1489 HD21 0.17 -0.08 -0.14 -0.04 7.03 6.94 1k5mB1 ASN 1489 HD22 0.30 0.04 -0.13 -0.04 7.74 7.91 1k5mB1 GLY 1490 H 0.06 0.13 0.18 -0.55 8.43 8.26 1k5mB1 GLY 1490 HA2 -0.10 -0.05 0.34 -0.51 4.01 3.68 1k5mB1 GLY 1490 HA3 -0.04 0.11 0.46 -0.51 4.01 4.04 1k5mB1 THR 1491 H 0.09 0.18 -0.20 -0.55 8.28 7.80 1k5mB1 THR 1491 HA 0.04 0.20 0.81 -0.75 4.39 4.68 1k5mB1 THR 1491 HB 0.07 -0.07 0.05 -0.04 4.32 4.33 1k5mB1 THR 1491 HG23 0.06 0.04 -0.19 -0.04 1.22 1.09 1k5mB1 LEU 1492 H 0.07 0.14 0.09 -0.55 8.37 8.12 1k5mB1 LEU 1492 HA 0.16 0.44 1.09 -0.75 4.35 5.29 1k5mB1 LEU 1492 HB2 0.06 -0.00 0.11 -0.04 1.64 1.76 1k5mB1 LEU 1492 HB3 0.06 -0.13 -0.00 -0.04 1.64 1.53 1k5mB1 LEU 1492 HG 0.12 0.02 -0.13 -0.04 1.64 1.61 1k5mB1 LEU 1492 HD13 0.06 0.00 -0.01 -0.04 0.93 0.94 1k5mB1 LEU 1492 HD23 0.21 0.06 0.04 -0.04 0.89 1.16 1k5mB1 LEU 1493 H 0.04 0.51 0.25 -0.55 8.37 8.62 1k5mB1 LEU 1493 HA 0.02 0.09 0.23 -0.75 4.35 3.94 1k5mB1 LEU 1493 HB2 -0.02 0.10 0.18 -0.04 1.64 1.86 1k5mB1 LEU 1493 HB3 -0.01 -0.06 0.16 -0.04 1.64 1.69 1k5mB1 LEU 1493 HG 0.00 -0.01 -0.28 -0.04 1.64 1.30 1k5mB1 LEU 1493 HD13 -0.02 0.02 -0.03 -0.04 0.93 0.86 1k5mB1 LEU 1493 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.76 1k5mB1 GLY 1494 H 0.02 0.10 -0.16 -0.55 8.43 7.84 1k5mB1 GLY 1494 HA2 0.02 0.08 0.36 -0.51 4.01 3.97 1k5mB1 GLY 1494 HA3 0.02 0.04 0.29 -0.51 4.01 3.84 1k5mB1 ASN 1495 H 0.02 0.48 -0.47 -0.55 8.53 8.01 1k5mB1 ASN 1495 HA -0.02 0.14 0.55 -0.75 4.76 4.66 1k5mB1 ASN 1495 HB2 0.02 0.13 0.07 -0.04 2.88 3.06 1k5mB1 ASN 1495 HB3 -0.03 0.01 0.11 -0.04 2.79 2.83 1k5mB1 ASN 1495 HD21 0.01 0.01 -0.02 -0.04 7.03 6.98 1k5mB1 ASN 1495 HD22 0.02 -0.04 0.03 -0.04 7.74 7.70 1k5mB1 LEU 1496 H 0.00 0.53 -0.30 -0.55 8.37 8.05 1k5mB1 LEU 1496 HA 0.19 0.06 0.33 -0.75 4.35 4.17 1k5mB1 LEU 1496 HB2 0.00 0.35 0.14 -0.04 1.64 2.09 1k5mB1 LEU 1496 HB3 -0.04 -0.01 -0.13 -0.04 1.64 1.41 1k5mB1 LEU 1496 HG 0.01 -0.01 -0.06 -0.04 1.64 1.54 1k5mB1 LEU 1496 HD13 0.12 0.00 -0.11 -0.04 0.93 0.89 1k5mB1 LEU 1496 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.73 1k5mB1 LEU 1497 H -0.10 0.15 -0.57 -0.55 8.37 7.30 1k5mB1 LEU 1497 HA -0.62 0.14 0.37 -0.75 4.35 3.50 1k5mB1 LEU 1497 HB2 -0.11 0.05 0.00 -0.04 1.64 1.54 1k5mB1 LEU 1497 HB3 -0.16 -0.00 0.01 -0.04 1.64 1.44 1k5mB1 LEU 1497 HG -0.83 0.00 -0.05 -0.04 1.64 0.72 1k5mB1 LEU 1497 HD13 -0.12 0.02 -0.11 -0.04 0.93 0.68 1k5mB1 LEU 1497 HD23 0.15 -0.01 -0.02 -0.04 0.89 0.97 1k5mB1 ILE 1498 H -0.15 0.36 -0.43 -0.55 8.25 7.49 1k5mB1 ILE 1498 HA -0.07 0.04 0.59 -0.75 4.18 3.98 1k5mB1 ILE 1498 HB -0.17 -0.05 0.08 -0.04 1.89 1.72 1k5mB1 ILE 1498 HG12 -0.19 -0.04 0.01 -0.04 1.49 1.23 1k5mB1 ILE 1498 HG13 -0.24 0.02 -0.00 -0.04 1.21 0.94 1k5mB1 ILE 1498 HG23 -0.67 0.07 -0.08 -0.04 0.93 0.21 1k5mB1 ILE 1498 HD13 -0.05 -0.01 0.08 -0.04 0.88 0.86 1k5mB1 PHE 1499 H 0.01 0.33 -0.31 -0.55 8.34 7.82 1k5mB1 PHE 1499 HA 0.05 0.11 0.78 -0.75 4.62 4.81 1k5mB1 PHE 1499 HB2 -0.04 0.08 -0.00 -0.04 3.15 3.15 1k5mB1 PHE 1499 HB3 -0.01 0.26 0.08 -0.04 3.06 3.36 1k5mB1 PHE 1499 HD2 0.02 0.04 0.07 -0.04 7.28 7.37 1k5mB1 PHE 1499 HE2 -0.00 -0.02 -0.04 -0.04 7.38 7.27 1k5mB1 PHE 1499 HZ 0.00 -0.00 -0.06 -0.04 7.32 7.22 1k5mB1 PRO 1500 HA -0.07 -0.00 0.37 -0.51 4.44 4.23 1k5mB1 PRO 1500 HB2 -0.08 -0.02 0.14 -0.04 2.28 2.28 1k5mB1 PRO 1500 HB3 -0.18 -0.07 0.08 -0.04 2.02 1.81 1k5mB1 PRO 1500 HG2 -0.25 0.04 0.14 -0.04 2.03 1.92 1k5mB1 PRO 1500 HG3 -0.69 -0.07 0.16 -0.04 2.03 1.39 1k5mB1 PRO 1500 HD2 0.15 0.35 0.32 -0.04 3.68 4.46 1k5mB1 PRO 1500 HD3 0.07 0.14 0.29 -0.04 3.65 4.12 1k5mB1 HIS 1501 H -0.21 0.19 0.29 -0.55 8.41 8.13 1k5mB1 HIS 1501 HA -0.10 0.19 0.93 -0.75 4.63 4.90 1k5mB1 HIS 1501 HB2 -0.22 -0.02 0.01 -0.04 3.26 2.98 1k5mB1 HIS 1501 HB3 -0.08 0.13 -0.33 -0.04 3.20 2.87 1k5mB1 HIS 1501 HD2 -0.49 -0.07 -0.30 -0.04 6.97 6.06 1k5mB1 HIS 1501 HE1 0.01 0.05 0.04 -0.04 7.75 7.80 1k5mB1 GLN 1502 H -0.10 0.64 0.39 -0.55 8.47 8.86 1k5mB1 GLN 1502 HA -0.13 0.11 0.64 -0.75 4.36 4.23 1k5mB1 GLN 1502 HB2 -0.07 -0.07 -0.03 -0.04 2.15 1.94 1k5mB1 GLN 1502 HB3 -0.02 0.09 0.11 -0.04 2.02 2.15 1k5mB1 GLN 1502 HG2 -0.11 0.13 0.19 -0.04 2.40 2.57 1k5mB1 GLN 1502 HG3 -0.09 -0.05 -0.22 -0.04 2.39 1.98 1k5mB1 GLN 1502 HE21 -0.00 0.15 -0.42 -0.04 6.97 6.65 1k5mB1 GLN 1502 HE22 -0.03 -0.02 -0.03 -0.04 7.69 7.57 1k5mB1 PHE 1503 H 0.20 0.19 0.20 -0.55 8.34 8.38 1k5mB1 PHE 1503 HA 0.04 0.34 1.07 -0.75 4.62 5.32 1k5mB1 PHE 1503 HB2 0.05 -0.03 0.11 -0.04 3.15 3.24 1k5mB1 PHE 1503 HB3 0.05 -0.04 -0.06 -0.04 3.06 2.97 1k5mB1 PHE 1503 HD2 0.08 0.02 -0.17 -0.04 7.28 7.17 1k5mB1 PHE 1503 HE2 0.08 0.00 -0.10 -0.04 7.38 7.32 1k5mB1 PHE 1503 HZ 0.00 0.01 -0.07 -0.04 7.32 7.22 1k5mB1 ILE 1504 H 0.16 0.63 0.08 -0.55 8.25 8.57 1k5mB1 ILE 1504 HA 0.09 0.23 0.71 -0.75 4.18 4.45 1k5mB1 ILE 1504 HB 0.04 -0.11 0.05 -0.04 1.89 1.84 1k5mB1 ILE 1504 HG12 -0.00 0.09 -0.50 -0.04 1.49 1.03 1k5mB1 ILE 1504 HG13 -0.00 -0.07 -0.43 -0.04 1.21 0.66 1k5mB1 ILE 1504 HG23 0.08 0.01 -0.25 -0.04 0.93 0.73 1k5mB1 ILE 1504 HD13 -0.06 0.02 -0.32 -0.04 0.88 0.47 1k5mB1 ASN 1505 H 0.11 0.24 -0.20 -0.55 8.53 8.13 1k5mB1 ASN 1505 HA 0.13 0.18 0.92 -0.75 4.76 5.24 1k5mB1 ASN 1505 HB2 0.04 0.02 0.07 -0.04 2.88 2.97 1k5mB1 ASN 1505 HB3 0.05 -0.06 0.20 -0.04 2.79 2.93 1k5mB1 ASN 1505 HD21 -0.02 0.03 -0.01 -0.04 7.03 6.98 1k5mB1 ASN 1505 HD22 -0.02 0.02 0.00 -0.04 7.74 7.71 1k5mB1 LEU 1506 H 0.17 0.58 0.12 -0.55 8.37 8.69 1k5mB1 LEU 1506 HA 0.10 0.20 0.20 -0.75 4.35 4.10 1k5mB1 LEU 1506 HB2 0.12 -0.06 -0.12 -0.04 1.64 1.54 1k5mB1 LEU 1506 HB3 0.09 -0.01 -0.15 -0.04 1.64 1.53 1k5mB1 LEU 1506 HG 0.30 0.09 -0.17 -0.04 1.64 1.82 1k5mB1 LEU 1506 HD13 0.02 -0.01 -0.34 -0.04 0.93 0.56 1k5mB1 LEU 1506 HD23 0.18 -0.01 -0.17 -0.04 0.89 0.85 1k5mB1 ARG 1507 H 0.06 -0.01 -0.37 -0.55 8.46 7.58 1k5mB1 ARG 1507 HA 0.03 0.12 0.40 -0.75 4.34 4.13 1k5mB1 ARG 1507 HB2 0.00 0.00 0.08 -0.04 1.90 1.94 1k5mB1 ARG 1507 HB3 0.02 0.04 0.06 -0.04 1.80 1.88 1k5mB1 ARG 1507 HG2 0.02 -0.06 -0.01 -0.04 1.67 1.58 1k5mB1 ARG 1507 HG3 0.02 -0.00 -0.10 -0.04 1.67 1.55 1k5mB1 ARG 1507 HD2 -0.00 -0.04 -0.05 -0.04 3.22 3.09 1k5mB1 ARG 1507 HD3 0.00 0.02 -0.14 -0.04 3.22 3.06 1k5mB1 THR 1508 H 0.04 0.61 -0.15 -0.55 8.28 8.24 1k5mB1 THR 1508 HA 0.02 0.16 0.91 -0.75 4.39 4.73 1k5mB1 THR 1508 HB 0.04 -0.04 0.13 -0.04 4.32 4.40 1k5mB1 THR 1508 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.08 1k5mB1 ASN 1509 H 0.05 0.40 0.17 -0.55 8.53 8.60 1k5mB1 ASN 1509 HA 0.03 0.17 0.82 -0.75 4.76 5.03 1k5mB1 ASN 1509 HB2 0.03 0.08 0.20 -0.04 2.88 3.15 1k5mB1 ASN 1509 HB3 0.03 0.02 -0.27 -0.04 2.79 2.53 1k5mB1 ASN 1509 HD21 0.07 0.35 0.34 -0.04 7.03 7.74 1k5mB1 ASN 1509 HD22 0.03 0.35 0.16 -0.04 7.74 8.24 1k5mB1 ASN 1510 H 0.02 0.53 0.36 -0.55 8.53 8.89 1k5mB1 ASN 1510 HA 0.04 0.31 0.93 -0.75 4.76 5.28 1k5mB1 ASN 1510 HB2 0.01 0.00 -0.04 -0.04 2.88 2.82 1k5mB1 ASN 1510 HB3 0.02 0.02 -0.06 -0.04 2.79 2.73 1k5mB1 ASN 1510 HD21 0.01 -0.09 -0.00 -0.04 7.03 6.91 1k5mB1 ASN 1510 HD22 0.01 0.02 0.01 -0.04 7.74 7.73 1k5mB1 THR 1511 H -0.01 0.25 0.23 -0.55 8.28 8.21 1k5mB1 THR 1511 HA -0.14 0.36 0.94 -0.75 4.39 4.79 1k5mB1 THR 1511 HB -0.35 0.05 -0.00 -0.04 4.32 3.98 1k5mB1 THR 1511 HG23 -0.04 -0.02 -0.17 -0.04 1.22 0.95 1k5mB1 ALA 1512 H -0.25 0.58 0.29 -0.55 8.40 8.47 1k5mB1 ALA 1512 HA -0.04 0.15 0.65 -0.75 4.34 4.34 1k5mB1 ALA 1512 HB3 -0.07 0.00 -0.10 -0.04 1.41 1.20 1k5mB1 THR 1513 H -0.01 0.26 0.10 -0.55 8.28 8.08 1k5mB1 THR 1513 HA 0.05 0.39 1.09 -0.75 4.39 5.16 1k5mB1 THR 1513 HB 0.08 0.02 0.09 -0.04 4.32 4.47 1k5mB1 THR 1513 HG23 0.09 0.00 -0.23 -0.04 1.22 1.05 1k5mB1 ILE 1514 H -0.00 0.59 0.23 -0.55 8.25 8.52 1k5mB1 ILE 1514 HA -0.06 0.29 1.04 -0.75 4.18 4.70 1k5mB1 ILE 1514 HB -0.05 -0.07 -0.01 -0.04 1.89 1.72 1k5mB1 ILE 1514 HG12 -0.07 0.05 -0.21 -0.04 1.49 1.21 1k5mB1 ILE 1514 HG13 -0.05 -0.14 -0.56 -0.04 1.21 0.41 1k5mB1 ILE 1514 HG23 -0.08 0.00 -0.23 -0.04 0.93 0.58 1k5mB1 ILE 1514 HD13 -0.06 0.03 -0.26 -0.04 0.88 0.55 1k5mB1 VAL 1515 H -0.13 0.83 0.38 -0.55 8.24 8.78 1k5mB1 VAL 1515 HA -0.19 0.18 1.13 -0.75 4.13 4.50 1k5mB1 VAL 1515 HB -0.44 -0.05 0.23 -0.04 2.12 1.82 1k5mB1 VAL 1515 HG13 -1.04 0.01 -0.08 -0.04 0.97 -0.18 1k5mB1 VAL 1515 HG23 -0.30 -0.01 -0.08 -0.04 0.95 0.51 1k5mB1 ILE 1516 H -0.12 0.87 0.36 -0.55 8.25 8.81 1k5mB1 ILE 1516 HA -0.07 0.21 1.05 -0.75 4.18 4.62 1k5mB1 ILE 1516 HB 0.12 -0.14 0.08 -0.04 1.89 1.91 1k5mB1 ILE 1516 HG12 -0.03 0.03 -0.23 -0.04 1.49 1.22 1k5mB1 ILE 1516 HG13 -0.04 -0.03 -0.34 -0.04 1.21 0.76 1k5mB1 ILE 1516 HG23 0.05 0.09 -0.06 -0.04 0.93 0.97 1k5mB1 ILE 1516 HD13 -0.02 -0.02 -0.18 -0.04 0.88 0.62 1k5mB1 PRO 1517 HA -0.09 -0.03 0.64 -0.51 4.44 4.46 1k5mB1 PRO 1517 HB2 0.02 0.05 -0.09 -0.04 2.28 2.23 1k5mB1 PRO 1517 HB3 -0.03 0.13 -0.36 -0.04 2.02 1.72 1k5mB1 PRO 1517 HG2 0.07 -0.02 -0.16 -0.04 2.03 1.87 1k5mB1 PRO 1517 HG3 0.07 0.16 -0.01 -0.04 2.03 2.21 1k5mB1 PRO 1517 HD2 0.03 -0.02 0.24 -0.04 3.68 3.89 1k5mB1 PRO 1517 HD3 -0.06 0.28 0.16 -0.04 3.65 3.99 1k5mB1 TYR 1518 H 0.09 0.06 0.09 -0.55 8.29 7.98 1k5mB1 TYR 1518 HA -0.03 0.13 0.60 -0.75 4.56 4.51 1k5mB1 TYR 1518 HB2 -0.08 -0.02 0.00 -0.04 3.06 2.92 1k5mB1 TYR 1518 HB3 -0.04 0.01 0.13 -0.04 2.98 3.04 1k5mB1 TYR 1518 HD2 -0.02 0.10 0.03 -0.04 7.15 7.21 1k5mB1 TYR 1518 HE2 0.01 0.10 -0.10 -0.04 6.85 6.82 1k5mB1 ILE 1519 H -0.27 0.18 0.17 -0.55 8.25 7.79 1k5mB1 ILE 1519 HA -0.17 0.18 0.90 -0.75 4.18 4.34 1k5mB1 ILE 1519 HB -0.08 -0.04 0.13 -0.04 1.89 1.86 1k5mB1 ILE 1519 HG12 -0.01 0.02 -0.11 -0.04 1.49 1.35 1k5mB1 ILE 1519 HG13 0.00 0.10 -0.49 -0.04 1.21 0.78 1k5mB1 ILE 1519 HG23 -0.08 -0.01 -0.12 -0.04 0.93 0.68 1k5mB1 ILE 1519 HD13 0.16 -0.02 -0.04 -0.04 0.88 0.94 1k5mB1 ASN 1520 H -0.20 0.39 0.13 -0.55 8.53 8.31 1k5mB1 ASN 1520 HA -0.10 0.06 0.43 -0.75 4.76 4.40 1k5mB1 ASN 1520 HB2 -0.73 0.08 -0.44 -0.04 2.88 1.76 1k5mB1 ASN 1520 HB3 -0.19 0.24 -0.08 -0.04 2.79 2.71 1k5mB1 ASN 1520 HD21 0.30 -0.04 -0.04 -0.04 7.03 7.20 1k5mB1 ASN 1520 HD22 0.24 0.03 -0.11 -0.04 7.74 7.85 1k5mB1 SER 1521 H 0.00 0.14 0.13 -0.55 8.46 8.19 1k5mB1 SER 1521 HA -0.01 0.21 0.82 -0.75 4.49 4.76 1k5mB1 SER 1521 HB2 0.00 0.01 0.16 -0.04 3.95 4.08 1k5mB1 SER 1521 HB3 -0.01 0.02 0.07 -0.04 3.93 3.97 1k5mB1 VAL 1522 H 0.05 0.08 -0.17 -0.55 8.24 7.64 1k5mB1 VAL 1522 HA 0.05 0.23 0.82 -0.75 4.13 4.48 1k5mB1 VAL 1522 HB 0.07 0.03 0.10 -0.04 2.12 2.28 1k5mB1 VAL 1522 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.83 1k5mB1 VAL 1522 HG23 0.13 -0.04 -0.11 -0.04 0.95 0.88 1k5mB1 PRO 1523 HA 0.14 0.10 0.37 -0.51 4.44 4.54 1k5mB1 PRO 1523 HB2 0.03 -0.09 -0.05 -0.04 2.28 2.14 1k5mB1 PRO 1523 HB3 0.05 0.28 0.10 -0.04 2.02 2.41 1k5mB1 PRO 1523 HG2 0.04 -0.11 0.13 -0.04 2.03 2.05 1k5mB1 PRO 1523 HG3 0.04 0.11 0.10 -0.04 2.03 2.23 1k5mB1 PRO 1523 HD2 0.05 0.06 0.25 -0.04 3.68 4.00 1k5mB1 PRO 1523 HD3 0.05 0.21 0.16 -0.04 3.65 4.03 1k5mB1 ILE 1524 H 0.09 0.23 -0.09 -0.55 8.25 7.93 1k5mB1 ILE 1524 HA -0.07 0.18 0.55 -0.75 4.18 4.08 1k5mB1 ILE 1524 HB -0.04 0.03 -0.29 -0.04 1.89 1.55 1k5mB1 ILE 1524 HG12 -0.05 -0.09 -0.06 -0.04 1.49 1.25 1k5mB1 ILE 1524 HG13 -0.18 0.10 -0.22 -0.04 1.21 0.87 1k5mB1 ILE 1524 HG23 0.02 -0.02 -0.18 -0.04 0.93 0.70 1k5mB1 ILE 1524 HD13 -0.08 -0.01 -0.26 -0.04 0.88 0.49 1k5mB1 ASP 1525 H 0.04 0.49 0.26 -0.55 8.40 8.65 1k5mB1 ASP 1525 HA 0.10 0.11 0.73 -0.75 4.63 4.81 1k5mB1 ASP 1525 HB2 0.27 -0.01 -0.40 -0.04 2.71 2.53 1k5mB1 ASP 1525 HB3 0.26 0.09 -0.06 -0.04 2.70 2.95 1k5mB1 SER 1526 H 0.11 0.12 0.20 -0.55 8.46 8.34 1k5mB1 SER 1526 HA 0.07 0.34 0.86 -0.75 4.49 5.01 1k5mB1 SER 1526 HB2 0.06 0.16 0.21 -0.04 3.95 4.34 1k5mB1 SER 1526 HB3 0.08 -0.03 0.22 -0.04 3.93 4.16 1k5mB1 MET 1527 H 0.06 0.27 0.15 -0.55 8.47 8.41 1k5mB1 MET 1527 HA 0.10 0.20 0.45 -0.75 4.52 4.51 1k5mB1 MET 1527 HB2 0.02 0.12 0.05 -0.04 2.15 2.30 1k5mB1 MET 1527 HB3 0.05 -0.04 0.01 -0.04 2.03 2.01 1k5mB1 MET 1527 HG2 0.06 -0.01 -0.12 -0.04 2.63 2.53 1k5mB1 MET 1527 HG3 0.04 0.08 -0.04 -0.04 2.56 2.60 1k5mB1 MET 1527 HE3 0.05 -0.02 -0.15 -0.04 2.10 1.93 1k5mB1 THR 1528 H 0.03 0.09 -0.04 -0.55 8.28 7.81 1k5mB1 THR 1528 HA 0.06 0.19 0.73 -0.75 4.39 4.62 1k5mB1 THR 1528 HB -0.01 -0.00 0.02 -0.04 4.32 4.29 1k5mB1 THR 1528 HG23 -0.27 0.02 -0.07 -0.04 1.22 0.87 1k5mB1 ARG 1529 H 0.10 0.05 -0.25 -0.55 8.46 7.81 1k5mB1 ARG 1529 HA 0.08 0.23 0.83 -0.75 4.34 4.72 1k5mB1 ARG 1529 HB2 0.07 -0.02 0.04 -0.04 1.90 1.95 1k5mB1 ARG 1529 HB3 0.06 0.00 0.11 -0.04 1.80 1.92 1k5mB1 ARG 1529 HG2 -0.05 0.06 -0.07 -0.04 1.67 1.57 1k5mB1 ARG 1529 HG3 -0.00 -0.06 -0.14 -0.04 1.67 1.42 1k5mB1 ARG 1529 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 1k5mB1 ARG 1529 HD3 -0.03 0.01 0.00 -0.04 3.22 3.17 1k5mB1 HIS 1530 H 0.23 0.21 -0.25 -0.55 8.41 8.05 1k5mB1 HIS 1530 HA 0.13 0.15 0.89 -0.75 4.63 5.04 1k5mB1 HIS 1530 HB2 0.08 -0.05 -0.17 -0.04 3.26 3.07 1k5mB1 HIS 1530 HB3 0.09 0.17 0.08 -0.04 3.20 3.50 1k5mB1 HIS 1530 HD2 0.06 -0.03 0.03 -0.04 6.97 6.98 1k5mB1 HIS 1530 HE1 0.00 -0.04 0.00 -0.04 7.75 7.67 1k5mB1 ASN 1531 H 0.16 0.20 0.04 -0.55 8.53 8.39 1k5mB1 ASN 1531 HA -0.07 0.19 0.94 -0.75 4.76 5.06 1k5mB1 ASN 1531 HB2 -0.05 0.01 0.11 -0.04 2.88 2.90 1k5mB1 ASN 1531 HB3 -0.08 0.04 0.02 -0.04 2.79 2.73 1k5mB1 ASN 1531 HD21 -1.07 -0.00 -0.06 -0.04 7.03 5.86 1k5mB1 ASN 1531 HD22 -0.40 0.08 -0.03 -0.04 7.74 7.35 1k5mB1 ASN 1532 H -0.17 0.24 0.22 -0.55 8.53 8.28 1k5mB1 ASN 1532 HA -0.32 0.02 0.47 -0.75 4.76 4.18 1k5mB1 ASN 1532 HB2 0.00 -0.04 0.10 -0.04 2.88 2.91 1k5mB1 ASN 1532 HB3 -0.13 0.12 0.13 -0.04 2.79 2.87 1k5mB1 ASN 1532 HD21 0.03 -0.03 -0.04 -0.04 7.03 6.95 1k5mB1 ASN 1532 HD22 -0.17 0.09 0.07 -0.04 7.74 7.69 1k5mB1 VAL 1533 H -0.06 0.26 0.09 -0.55 8.24 7.99 1k5mB1 VAL 1533 HA -0.05 0.25 0.96 -0.75 4.13 4.54 1k5mB1 VAL 1533 HB -0.05 0.02 -0.17 -0.04 2.12 1.87 1k5mB1 VAL 1533 HG13 -0.00 0.00 -0.23 -0.04 0.97 0.69 1k5mB1 VAL 1533 HG23 -0.05 -0.04 -0.17 -0.04 0.95 0.66 1k5mB1 SER 1534 H -0.07 0.47 0.23 -0.55 8.46 8.54 1k5mB1 SER 1534 HA 0.01 0.17 1.09 -0.75 4.49 5.01 1k5mB1 SER 1534 HB2 0.08 -0.01 -0.04 -0.04 3.95 3.95 1k5mB1 SER 1534 HB3 -0.00 0.00 0.19 -0.04 3.93 4.07 1k5mB1 LEU 1535 H 0.09 0.62 0.30 -0.55 8.37 8.83 1k5mB1 LEU 1535 HA 0.01 0.28 1.04 -0.75 4.35 4.92 1k5mB1 LEU 1535 HB2 -0.02 -0.02 -0.05 -0.04 1.64 1.51 1k5mB1 LEU 1535 HB3 0.16 -0.07 0.06 -0.04 1.64 1.75 1k5mB1 LEU 1535 HG 0.22 0.03 -0.56 -0.04 1.64 1.29 1k5mB1 LEU 1535 HD13 -0.02 0.03 -0.17 -0.04 0.93 0.72 1k5mB1 LEU 1535 HD23 -0.17 -0.02 -0.19 -0.04 0.89 0.46 1k5mB1 MET 1536 H 0.02 0.73 0.31 -0.55 8.47 8.98 1k5mB1 MET 1536 HA 0.13 0.30 1.20 -0.75 4.52 5.39 1k5mB1 MET 1536 HB2 -0.05 0.01 -0.08 -0.04 2.15 1.99 1k5mB1 MET 1536 HB3 -0.03 -0.05 0.00 -0.04 2.03 1.91 1k5mB1 MET 1536 HG2 -0.02 -0.06 -0.10 -0.04 2.63 2.40 1k5mB1 MET 1536 HG3 0.01 0.16 0.08 -0.04 2.56 2.77 1k5mB1 MET 1536 HE3 -0.03 -0.00 -0.11 -0.04 2.10 1.92 1k5mB1 VAL 1537 H 0.22 0.59 0.30 -0.55 8.24 8.80 1k5mB1 VAL 1537 HA 0.08 0.36 1.01 -0.75 4.13 4.83 1k5mB1 VAL 1537 HB 0.54 -0.06 0.13 -0.04 2.12 2.68 1k5mB1 VAL 1537 HG13 0.09 -0.01 -0.21 -0.04 0.97 0.81 1k5mB1 VAL 1537 HG23 0.20 -0.00 -0.22 -0.04 0.95 0.89 1k5mB1 ILE 1538 H -0.01 0.67 0.23 -0.55 8.25 8.59 1k5mB1 ILE 1538 HA -0.12 0.19 1.08 -0.75 4.18 4.57 1k5mB1 ILE 1538 HB -0.04 -0.05 0.05 -0.04 1.89 1.80 1k5mB1 ILE 1538 HG12 -0.09 0.04 -0.05 -0.04 1.49 1.34 1k5mB1 ILE 1538 HG13 -0.04 -0.12 -0.56 -0.04 1.21 0.44 1k5mB1 ILE 1538 HG23 -0.07 0.07 -0.18 -0.04 0.93 0.70 1k5mB1 ILE 1538 HD13 -0.05 0.01 -0.12 -0.04 0.88 0.69 1k5mB1 PRO 1539 HA -0.10 0.16 0.63 -0.51 4.44 4.62 1k5mB1 PRO 1539 HB2 0.10 0.08 -0.02 -0.04 2.28 2.40 1k5mB1 PRO 1539 HB3 0.18 0.03 -0.07 -0.04 2.02 2.12 1k5mB1 PRO 1539 HG2 -0.19 -0.01 -0.23 -0.04 2.03 1.56 1k5mB1 PRO 1539 HG3 -0.54 0.01 -0.14 -0.04 2.03 1.32 1k5mB1 PRO 1539 HD2 -0.25 0.24 -0.23 -0.04 3.68 3.40 1k5mB1 PRO 1539 HD3 -0.30 0.11 -0.00 -0.04 3.65 3.42 1k5mB1 ILE 1540 H 0.11 0.53 0.32 -0.55 8.25 8.66 1k5mB1 ILE 1540 HA 0.06 0.12 0.80 -0.75 4.18 4.41 1k5mB1 ILE 1540 HB 0.15 -0.13 0.09 -0.04 1.89 1.96 1k5mB1 ILE 1540 HG12 0.17 0.07 -0.05 -0.04 1.49 1.63 1k5mB1 ILE 1540 HG13 0.34 -0.02 -0.09 -0.04 1.21 1.40 1k5mB1 ILE 1540 HG23 0.08 -0.01 -0.11 -0.04 0.93 0.85 1k5mB1 ILE 1540 HD13 0.05 0.01 -0.19 -0.04 0.88 0.71 1k5mB1 ALA 1541 H 0.15 0.08 0.16 -0.55 8.40 8.24 1k5mB1 ALA 1541 HA 0.09 0.18 0.75 -0.75 4.34 4.61 1k5mB1 ALA 1541 HB3 0.10 -0.02 0.09 -0.04 1.41 1.54 1k5mB1 PRO 1542 HA 0.32 0.04 0.30 -0.51 4.44 4.59 1k5mB1 PRO 1542 HB2 0.06 0.09 -0.04 -0.04 2.28 2.36 1k5mB1 PRO 1542 HB3 0.10 0.08 0.09 -0.04 2.02 2.25 1k5mB1 PRO 1542 HG2 0.05 -0.01 -0.07 -0.04 2.03 1.96 1k5mB1 PRO 1542 HG3 0.05 0.04 0.03 -0.04 2.03 2.10 1k5mB1 PRO 1542 HD2 0.07 -0.00 0.20 -0.04 3.68 3.91 1k5mB1 PRO 1542 HD3 0.08 0.26 0.20 -0.04 3.65 4.15 1k5mB1 LEU 1543 H 0.05 0.12 0.07 -0.55 8.37 8.06 1k5mB1 LEU 1543 HA -0.34 0.26 0.62 -0.75 4.35 4.14 1k5mB1 LEU 1543 HB2 -1.97 -0.01 -0.05 -0.04 1.64 -0.43 1k5mB1 LEU 1543 HB3 -0.56 -0.07 -0.10 -0.04 1.64 0.87 1k5mB1 LEU 1543 HG -0.33 -0.07 -0.51 -0.04 1.64 0.69 1k5mB1 LEU 1543 HD13 -0.62 0.05 -0.10 -0.04 0.93 0.22 1k5mB1 LEU 1543 HD23 -0.52 -0.01 -0.30 -0.04 0.89 0.02 1k5mB1 THR 1544 H -0.12 0.57 0.16 -0.55 8.28 8.34 1k5mB1 THR 1544 HA -0.09 0.13 0.89 -0.75 4.39 4.57 1k5mB1 THR 1544 HB -0.04 -0.07 0.11 -0.04 4.32 4.28 1k5mB1 THR 1544 HG23 -0.04 0.01 -0.08 -0.04 1.22 1.07 1k5mB1 VAL 1545 H -0.12 0.14 0.03 -0.55 8.24 7.74 1k5mB1 VAL 1545 HA -0.49 0.13 0.89 -0.75 4.13 3.90 1k5mB1 VAL 1545 HB -0.20 0.01 -0.00 -0.04 2.12 1.88 1k5mB1 VAL 1545 HG13 -0.02 0.04 -0.08 -0.04 0.97 0.86 1k5mB1 VAL 1545 HG23 -0.09 0.02 -0.29 -0.04 0.95 0.56 1k5mB1 PRO 1546 HA -0.09 0.10 0.47 -0.51 4.44 4.42 1k5mB1 PRO 1546 HB2 -0.16 0.07 -0.03 -0.04 2.28 2.12 1k5mB1 PRO 1546 HB3 -0.05 0.07 0.07 -0.04 2.02 2.07 1k5mB1 PRO 1546 HG2 -0.20 -0.00 -0.02 -0.04 2.03 1.76 1k5mB1 PRO 1546 HG3 -0.19 -0.04 -0.03 -0.04 2.03 1.73 1k5mB1 PRO 1546 HD2 -0.97 0.07 0.16 -0.04 3.68 2.90 1k5mB1 PRO 1546 HD3 -0.65 0.22 -0.11 -0.04 3.65 3.07 1k5mB1 THR 1547 H -0.06 0.10 0.14 -0.55 8.28 7.91 1k5mB1 THR 1547 HA -0.05 0.05 0.33 -0.75 4.39 3.97 1k5mB1 THR 1547 HB -0.05 -0.00 0.08 -0.04 4.32 4.30 1k5mB1 THR 1547 HG23 -0.03 0.01 -0.02 -0.04 1.22 1.14 1k5mB1 GLY 1548 H -0.04 0.15 0.14 -0.55 8.43 8.13 1k5mB1 GLY 1548 HA2 -0.04 -0.02 0.38 -0.51 4.01 3.82 1k5mB1 GLY 1548 HA3 -0.05 0.12 0.71 -0.51 4.01 4.28 1k5mB1 ALA 1549 H -0.07 0.37 -0.52 -0.55 8.40 7.63 1k5mB1 ALA 1549 HA -0.03 0.01 0.32 -0.75 4.34 3.89 1k5mB1 ALA 1549 HB3 -0.05 0.02 -0.00 -0.04 1.41 1.33 1k5mB1 THR 1550 H 0.00 0.07 0.16 -0.55 8.28 7.96 1k5mB1 THR 1550 HA -0.01 0.13 0.52 -0.75 4.39 4.28 1k5mB1 THR 1550 HB 0.01 0.02 0.14 -0.04 4.32 4.44 1k5mB1 THR 1550 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.12 1k5mB1 PRO 1551 HA -0.05 0.12 0.47 -0.51 4.44 4.47 1k5mB1 PRO 1551 HB2 -0.03 -0.09 0.27 -0.04 2.28 2.39 1k5mB1 PRO 1551 HB3 -0.04 0.06 0.13 -0.04 2.02 2.13 1k5mB1 PRO 1551 HG2 -0.01 -0.02 0.06 -0.04 2.03 2.03 1k5mB1 PRO 1551 HG3 -0.01 0.03 0.10 -0.04 2.03 2.10 1k5mB1 PRO 1551 HD2 -0.01 0.04 0.19 -0.04 3.68 3.86 1k5mB1 PRO 1551 HD3 -0.02 0.27 0.23 -0.04 3.65 4.09 1k5mB1 SER 1552 H -0.01 0.61 -0.32 -0.55 8.46 8.19 1k5mB1 SER 1552 HA -0.03 0.33 0.72 -0.75 4.49 4.76 1k5mB1 SER 1552 HB2 0.06 -0.06 -0.09 -0.04 3.95 3.82 1k5mB1 SER 1552 HB3 0.04 0.02 -0.22 -0.04 3.93 3.73 1k5mB1 LEU 1553 H 0.09 0.37 0.23 -0.55 8.37 8.52 1k5mB1 LEU 1553 HA 0.02 0.14 0.72 -0.75 4.35 4.48 1k5mB1 LEU 1553 HB2 -0.13 -0.06 -0.21 -0.04 1.64 1.21 1k5mB1 LEU 1553 HB3 0.20 -0.02 -0.02 -0.04 1.64 1.76 1k5mB1 LEU 1553 HG 0.00 0.16 0.12 -0.04 1.64 1.88 1k5mB1 LEU 1553 HD13 -0.12 -0.02 0.15 -0.04 0.93 0.89 1k5mB1 LEU 1553 HD23 -0.09 -0.04 -0.10 -0.04 0.89 0.61 1k5mB1 PRO 1554 HA 0.03 0.29 0.92 -0.51 4.44 5.18 1k5mB1 PRO 1554 HB2 -0.01 0.01 -0.00 -0.04 2.28 2.24 1k5mB1 PRO 1554 HB3 0.01 -0.00 0.07 -0.04 2.02 2.06 1k5mB1 PRO 1554 HG2 0.01 0.01 0.14 -0.04 2.03 2.15 1k5mB1 PRO 1554 HG3 0.01 0.02 0.07 -0.04 2.03 2.08 1k5mB1 PRO 1554 HD2 0.01 0.16 0.27 -0.04 3.68 4.08 1k5mB1 PRO 1554 HD3 0.02 0.10 0.04 -0.04 3.65 3.77 1k5mB1 ILE 1555 H -0.09 0.63 0.39 -0.55 8.25 8.63 1k5mB1 ILE 1555 HA -0.06 0.37 0.98 -0.75 4.18 4.72 1k5mB1 ILE 1555 HB -0.43 -0.11 0.06 -0.04 1.89 1.37 1k5mB1 ILE 1555 HG12 -0.02 0.09 -0.08 -0.04 1.49 1.44 1k5mB1 ILE 1555 HG13 0.04 0.00 -0.42 -0.04 1.21 0.79 1k5mB1 ILE 1555 HG23 -0.21 0.00 -0.21 -0.04 0.93 0.47 1k5mB1 ILE 1555 HD13 -0.54 -0.03 -0.17 -0.04 0.88 0.10 1k5mB1 THR 1556 H -0.11 0.64 0.30 -0.55 8.28 8.57 1k5mB1 THR 1556 HA -0.14 0.20 1.06 -0.75 4.39 4.76 1k5mB1 THR 1556 HB -0.07 -0.03 0.07 -0.04 4.32 4.25 1k5mB1 THR 1556 HG23 -0.07 0.03 -0.12 -0.04 1.22 1.01 1k5mB1 VAL 1557 H -0.24 0.28 0.13 -0.55 8.24 7.86 1k5mB1 VAL 1557 HA -0.25 0.24 1.04 -0.75 4.13 4.40 1k5mB1 VAL 1557 HB -0.73 0.02 0.06 -0.04 2.12 1.43 1k5mB1 VAL 1557 HG13 -0.56 -0.01 -0.27 -0.04 0.97 0.08 1k5mB1 VAL 1557 HG23 -0.84 0.00 -0.21 -0.04 0.95 -0.14 1k5mB1 THR 1558 H -0.10 0.59 0.24 -0.55 8.28 8.46 1k5mB1 THR 1558 HA -0.02 0.29 1.05 -0.75 4.39 4.95 1k5mB1 THR 1558 HB -0.00 -0.00 0.08 -0.04 4.32 4.35 1k5mB1 THR 1558 HG23 0.08 -0.02 -0.33 -0.04 1.22 0.91 1k5mB1 ILE 1559 H 0.06 0.64 0.33 -0.55 8.25 8.74 1k5mB1 ILE 1559 HA 0.08 0.29 1.17 -0.75 4.18 4.96 1k5mB1 ILE 1559 HB -0.06 0.02 0.02 -0.04 1.89 1.82 1k5mB1 ILE 1559 HG12 -0.15 -0.01 -0.17 -0.04 1.49 1.11 1k5mB1 ILE 1559 HG13 -0.17 -0.10 -0.45 -0.04 1.21 0.45 1k5mB1 ILE 1559 HG23 -0.11 -0.01 -0.23 -0.04 0.93 0.54 1k5mB1 ILE 1559 HD13 -0.28 0.00 -0.18 -0.04 0.88 0.39 1k5mB1 ALA 1560 H -0.04 0.50 0.22 -0.55 8.40 8.53 1k5mB1 ALA 1560 HA -0.18 0.46 1.06 -0.75 4.34 4.93 1k5mB1 ALA 1560 HB3 -1.04 -0.04 -0.25 -0.04 1.41 0.03 1k5mB1 PRO 1561 HA -0.27 0.25 0.65 -0.51 4.44 4.56 1k5mB1 PRO 1561 HB2 -0.06 -0.05 -0.07 -0.04 2.28 2.06 1k5mB1 PRO 1561 HB3 -0.21 0.01 0.05 -0.04 2.02 1.83 1k5mB1 PRO 1561 HG2 -0.55 0.07 0.12 -0.04 2.03 1.62 1k5mB1 PRO 1561 HG3 -0.59 -0.02 0.03 -0.04 2.03 1.41 1k5mB1 PRO 1561 HD2 -0.04 0.24 0.43 -0.04 3.68 4.28 1k5mB1 PRO 1561 HD3 0.03 0.14 0.13 -0.04 3.65 3.91 1k5mB1 MET 1562 H -0.35 0.70 0.18 -0.55 8.47 8.45 1k5mB1 MET 1562 HA -0.14 0.10 0.73 -0.75 4.52 4.45 1k5mB1 MET 1562 HB2 -0.24 -0.05 -0.23 -0.04 2.15 1.58 1k5mB1 MET 1562 HB3 -0.16 -0.00 -0.12 -0.04 2.03 1.70 1k5mB1 MET 1562 HG2 -0.15 0.02 -0.20 -0.04 2.63 2.26 1k5mB1 MET 1562 HG3 -0.20 0.14 -0.66 -0.04 2.56 1.80 1k5mB1 MET 1562 HE3 0.04 -0.00 -0.09 -0.04 2.10 2.01 1k5mB1 CYS 1563 H -0.15 0.15 0.05 -0.55 8.50 7.99 1k5mB1 CYS 1563 HA -0.47 0.01 0.24 -0.75 4.58 3.61 1k5mB1 CYS 1563 HB2 -0.31 0.10 -0.25 -0.04 2.97 2.47 1k5mB1 CYS 1563 HB3 -0.72 0.02 -0.14 -0.04 2.97 2.09 1k5mB1 THR 1564 H -0.02 -0.03 -0.20 -0.55 8.28 7.48 1k5mB1 THR 1564 HA -0.19 0.32 0.64 -0.75 4.39 4.40 1k5mB1 THR 1564 HB 0.08 -0.11 -0.01 -0.04 4.32 4.24 1k5mB1 THR 1564 HG23 -0.25 0.03 -0.08 -0.04 1.22 0.88 1k5mB1 GLU 1565 H -0.37 0.62 0.46 -0.55 8.60 8.76 1k5mB1 GLU 1565 HA -0.12 0.30 1.02 -0.75 4.29 4.73 1k5mB1 GLU 1565 HB2 -0.17 -0.00 0.12 -0.04 2.09 2.00 1k5mB1 GLU 1565 HB3 -0.13 -0.03 -0.05 -0.04 1.99 1.74 1k5mB1 GLU 1565 HG2 -0.07 0.01 -0.12 -0.04 2.34 2.13 1k5mB1 GLU 1565 HG3 0.21 0.04 -0.34 -0.04 2.34 2.22 1k5mB1 PHE 1566 H -0.06 0.45 0.37 -0.55 8.34 8.55 1k5mB1 PHE 1566 HA -0.23 0.27 1.09 -0.75 4.62 4.99 1k5mB1 PHE 1566 HB2 -0.55 -0.07 0.11 -0.04 3.15 2.60 1k5mB1 PHE 1566 HB3 -1.50 0.06 0.06 -0.04 3.06 1.65 1k5mB1 PHE 1566 HD2 -0.22 0.09 -0.04 -0.04 7.28 7.07 1k5mB1 PHE 1566 HE2 -0.21 -0.04 -0.15 -0.04 7.38 6.94 1k5mB1 PHE 1566 HZ -0.75 0.01 -0.08 -0.04 7.32 6.45 1k5mB1 SER 1567 H 0.09 0.74 0.25 -0.55 8.46 8.99 1k5mB1 SER 1567 HA 0.14 0.11 0.69 -0.75 4.49 4.68 1k5mB1 SER 1567 HB2 0.01 0.07 -0.35 -0.04 3.95 3.64 1k5mB1 SER 1567 HB3 0.03 -0.03 -0.19 -0.04 3.93 3.71 1k5mB1 GLY 1568 H 0.11 0.15 0.13 -0.55 8.43 8.28 1k5mB1 GLY 1568 HA2 0.06 0.06 0.36 -0.51 4.01 3.98 1k5mB1 GLY 1568 HA3 0.09 0.03 0.46 -0.51 4.01 4.08 1k5mB1 ILE 1569 H 0.06 0.01 0.07 -0.55 8.25 7.85 1k5mB1 ILE 1569 HA -0.23 0.31 0.68 -0.75 4.18 4.18 1k5mB1 ILE 1569 HB -0.23 -0.08 0.02 -0.04 1.89 1.55 1k5mB1 ILE 1569 HG12 -0.17 0.03 -0.12 -0.04 1.49 1.18 1k5mB1 ILE 1569 HG13 -0.46 0.22 0.00 -0.04 1.21 0.92 1k5mB1 ILE 1569 HG23 -0.04 -0.03 0.05 -0.04 0.93 0.87 1k5mB1 ILE 1569 HD13 -0.28 -0.04 -0.05 -0.04 0.88 0.47 1k5mB1 ARG 1570 H -0.02 0.83 0.38 -0.55 8.46 9.10 1k5mB1 ARG 1570 HA 0.01 0.01 0.46 -0.75 4.34 4.07 1k5mB1 ARG 1570 HB2 0.02 -0.12 0.20 -0.04 1.90 1.96 1k5mB1 ARG 1570 HB3 0.01 0.00 -0.14 -0.04 1.80 1.63 1k5mB1 ARG 1570 HG2 0.03 0.35 0.00 -0.04 1.67 2.00 1k5mB1 ARG 1570 HG3 0.01 -0.11 0.02 -0.04 1.67 1.56 1k5mB1 ARG 1570 HD2 0.02 -0.12 -0.06 -0.04 3.22 3.03 1k5mB1 ARG 1570 HD3 0.02 0.03 -0.08 -0.04 3.22 3.15 1k5mB1 SER 1571 H 0.04 0.03 0.13 -0.55 8.46 8.11 1k5mB1 SER 1571 HA 0.20 0.07 0.61 -0.75 4.49 4.61 1k5mB1 SER 1571 HB2 0.01 -0.01 0.17 -0.04 3.95 4.08 1k5mB1 SER 1571 HB3 0.05 -0.04 0.13 -0.04 3.93 4.02 1k5mB1 LYS 1572 H -0.15 -0.01 0.13 -0.55 8.42 7.84 1k5mB1 LYS 1572 HA -0.39 0.31 0.44 -0.75 4.32 3.92 1k5mB1 LYS 1572 HB2 -0.30 -0.11 0.11 -0.04 1.87 1.54 1k5mB1 LYS 1572 HB3 -0.30 0.11 -0.06 -0.04 1.79 1.50 1k5mB1 LYS 1572 HG2 -0.90 0.04 -0.10 -0.04 1.46 0.46 1k5mB1 LYS 1572 HG3 -1.44 -0.06 0.01 -0.04 1.46 -0.08 1k5mB1 LYS 1572 HD2 -0.32 -0.05 0.00 -0.04 1.69 1.29 1k5mB1 LYS 1572 HD3 -0.45 0.05 -0.00 -0.04 1.68 1.24 1k5mB1 LYS 1572 HE2 -0.32 0.04 -0.00 -0.04 2.99 2.67 1k5mB1 LYS 1572 HE3 -0.26 -0.04 -0.01 -0.04 2.99 2.64 1k5mB1 SER 1573 H 0.06 0.33 0.30 -0.55 8.46 8.59 1k5mB1 SER 1573 HA 0.01 0.02 0.38 -0.75 4.49 4.14 1k5mB1 SER 1573 HB2 0.24 0.05 0.22 -0.04 3.95 4.42 1k5mB1 SER 1573 HB3 0.14 -0.06 -0.13 -0.04 3.93 3.83 1k5mB1 ILE 1574 H -0.01 0.14 0.12 -0.55 8.25 7.95 1k5mB1 ILE 1574 HA -0.05 0.16 0.87 -0.75 4.18 4.41 1k5mB1 ILE 1574 HB -0.04 -0.03 0.18 -0.04 1.89 1.95 1k5mB1 ILE 1574 HG12 -0.04 -0.05 -0.01 -0.04 1.49 1.35 1k5mB1 ILE 1574 HG13 -0.06 0.06 -0.07 -0.04 1.21 1.11 1k5mB1 ILE 1574 HG23 -0.05 -0.01 -0.13 -0.04 0.93 0.69 1k5mB1 ILE 1574 HD13 -0.04 0.01 -0.04 -0.04 0.88 0.77 1k5mB1 VAL 1575 H -0.03 0.24 0.09 -0.55 8.24 7.99 1k5mB1 VAL 1575 HA -0.22 0.19 0.89 -0.75 4.13 4.24 1k5mB1 VAL 1575 HB -0.25 0.08 0.03 -0.04 2.12 1.94 1k5mB1 VAL 1575 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.75 1k5mB1 VAL 1575 HG23 0.17 0.01 -0.05 -0.04 0.95 1.04 1k5mB1 PRO 1576 HA -0.06 0.03 0.40 -0.51 4.44 4.30 1k5mB1 PRO 1576 HB2 0.04 -0.02 -0.02 -0.04 2.28 2.24 1k5mB1 PRO 1576 HB3 -0.03 -0.01 0.08 -0.04 2.02 2.02 1k5mB1 PRO 1576 HG2 -0.30 0.01 0.08 -0.04 2.03 1.78 1k5mB1 PRO 1576 HG3 -0.17 0.05 0.06 -0.04 2.03 1.93 1k5mB1 PRO 1576 HD2 -1.16 0.13 0.18 -0.04 3.68 2.79 1k5mB1 PRO 1576 HD3 -0.38 0.20 0.20 -0.04 3.65 3.64 1k5mB1 GLN 1577 H 0.00 0.10 0.07 -0.55 8.47 8.10 1k5mB1 GLN 1577 HA -0.00 0.00 0.20 -0.75 4.36 3.81 1k5mB1 GLN 1577 HB2 0.01 -0.11 -0.08 -0.04 2.15 1.92 1k5mB1 GLN 1577 HB3 0.10 0.39 0.15 -0.04 2.02 2.61 1k5mB1 GLN 1577 HG2 -0.02 0.07 0.04 -0.04 2.40 2.45 1k5mB1 GLN 1577 HG3 -0.00 0.00 0.06 -0.04 2.39 2.41 1k5mB1 GLN 1577 HE21 -0.06 -0.03 -0.00 -0.04 6.97 6.84 1k5mB1 GLN 1577 HE22 -0.04 0.04 0.01 -0.04 7.69 7.66