============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 1 0.900 14.592 10.534 9.417 -99.200 -91.000 PHE 10 1.000 4.736 4.088 1.775 -99.200 -91.000 PHE 16 1.000 -0.984 -1.809 -7.200 -99.200 -91.000 PHE 32 1.000 4.176 -2.330 -5.835 -99.200 -91.000 TYR 36 0.840 -0.673 -10.852 4.007 -99.200 -91.000 HIS 57 0.900 -15.252 -6.833 1.435 -99.200 -91.000 PHE 69 1.000 3.101 13.212 -13.726 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j5pA1 HIS 1260 HA -0.02 -0.05 0.15 -0.75 4.63 3.95 2j5pA1 HIS 1260 HB2 -0.04 0.06 -0.03 -0.04 3.26 3.21 2j5pA1 HIS 1260 HB3 -0.03 -0.24 0.08 -0.04 3.20 2.97 2j5pA1 HIS 1260 HD2 -0.02 -0.04 0.01 -0.04 6.97 6.88 2j5pA1 HIS 1260 HE1 -0.01 0.02 0.00 -0.04 7.75 7.72 2j5pA1 GLY 1261 H 0.10 -0.04 -0.00 -0.55 8.43 7.94 2j5pA1 GLY 1261 HA2 0.00 0.06 0.38 -0.51 4.01 3.94 2j5pA1 GLY 1261 HA3 -0.03 0.20 0.51 -0.51 4.01 4.18 2j5pA1 ALA 1262 H 0.01 0.22 0.11 -0.55 8.40 8.19 2j5pA1 ALA 1262 HA 0.00 0.16 0.25 -0.75 4.34 4.00 2j5pA1 ALA 1262 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 2j5pA1 GLU 1263 H 0.03 -0.12 -0.47 -0.55 8.60 7.49 2j5pA1 GLU 1263 HA 0.01 0.08 0.33 -0.75 4.29 3.96 2j5pA1 GLU 1263 HB2 0.07 -0.11 0.03 -0.04 2.09 2.03 2j5pA1 GLU 1263 HB3 0.02 0.08 -0.00 -0.04 1.99 2.04 2j5pA1 GLU 1263 HG2 0.05 -0.07 0.02 -0.04 2.34 2.30 2j5pA1 GLU 1263 HG3 0.16 0.02 0.03 -0.04 2.34 2.51 2j5pA1 GLU 1264 H -0.03 0.15 -0.26 -0.55 8.60 7.91 2j5pA1 GLU 1264 HA -0.05 0.20 0.91 -0.75 4.29 4.60 2j5pA1 GLU 1264 HB2 -0.09 0.00 -0.09 -0.04 2.09 1.86 2j5pA1 GLU 1264 HB3 -0.08 0.01 0.00 -0.04 1.99 1.88 2j5pA1 GLU 1264 HG2 -0.08 -0.15 -0.11 -0.04 2.34 1.96 2j5pA1 GLU 1264 HG3 -0.07 0.06 0.02 -0.04 2.34 2.31 2j5pA1 LEU 1265 H -0.09 0.47 0.17 -0.55 8.37 8.38 2j5pA1 LEU 1265 HA -0.19 0.05 0.50 -0.75 4.35 3.95 2j5pA1 LEU 1265 HB2 -0.17 0.11 -0.13 -0.04 1.64 1.41 2j5pA1 LEU 1265 HB3 -0.23 -0.05 -0.04 -0.04 1.64 1.28 2j5pA1 LEU 1265 HG -0.40 0.05 -0.02 -0.04 1.64 1.22 2j5pA1 LEU 1265 HD13 -0.67 -0.01 -0.06 -0.04 0.93 0.15 2j5pA1 LEU 1265 HD23 -1.21 -0.02 -0.02 -0.04 0.89 -0.40 2j5pA1 ASP 1266 H 0.10 0.05 0.16 -0.55 8.40 8.16 2j5pA1 ASP 1266 HA 0.06 0.29 0.57 -0.75 4.63 4.79 2j5pA1 ASP 1266 HB2 0.11 0.11 0.08 -0.04 2.71 2.96 2j5pA1 ASP 1266 HB3 0.20 -0.14 0.13 -0.04 2.70 2.86 2j5pA1 PRO 1267 HA 0.07 0.09 0.36 -0.51 4.44 4.46 2j5pA1 PRO 1267 HB2 0.07 0.02 0.01 -0.04 2.28 2.34 2j5pA1 PRO 1267 HB3 0.05 0.06 0.12 -0.04 2.02 2.21 2j5pA1 PRO 1267 HG2 0.04 0.05 0.09 -0.04 2.03 2.18 2j5pA1 PRO 1267 HG3 0.04 0.11 0.11 -0.04 2.03 2.25 2j5pA1 PRO 1267 HD2 0.06 0.04 0.21 -0.04 3.68 3.95 2j5pA1 PRO 1267 HD3 0.05 0.31 0.26 -0.04 3.65 4.23 2j5pA1 LEU 1268 H 0.14 0.06 -0.50 -0.55 8.37 7.52 2j5pA1 LEU 1268 HA 0.18 0.22 0.76 -0.75 4.35 4.76 2j5pA1 LEU 1268 HB2 0.23 -0.02 -0.06 -0.04 1.64 1.75 2j5pA1 LEU 1268 HB3 0.61 -0.01 0.06 -0.04 1.64 2.27 2j5pA1 LEU 1268 HG 0.13 -0.06 -0.14 -0.04 1.64 1.53 2j5pA1 LEU 1268 HD13 0.22 0.03 -0.05 -0.04 0.93 1.09 2j5pA1 LEU 1268 HD23 0.04 0.03 -0.02 -0.04 0.89 0.91 2j5pA1 PHE 1269 H 0.25 0.54 -0.27 -0.55 8.34 8.31 2j5pA1 PHE 1269 HA 0.03 0.02 0.36 -0.75 4.62 4.27 2j5pA1 PHE 1269 HB2 0.02 -0.15 0.23 -0.04 3.15 3.21 2j5pA1 PHE 1269 HB3 0.04 0.04 0.08 -0.04 3.06 3.18 2j5pA1 PHE 1269 HD2 0.01 -0.04 -0.11 -0.04 7.28 7.09 2j5pA1 PHE 1269 HE2 -0.00 -0.00 -0.11 -0.04 7.38 7.22 2j5pA1 PHE 1269 HZ -0.01 0.03 -0.20 -0.04 7.32 7.10 2j5pA1 ASP 1270 H 0.29 0.23 -0.20 -0.55 8.40 8.17 2j5pA1 ASP 1270 HA 0.21 0.09 0.34 -0.75 4.63 4.52 2j5pA1 ASP 1270 HB2 0.13 0.01 0.03 -0.04 2.71 2.85 2j5pA1 ASP 1270 HB3 0.12 0.06 -0.01 -0.04 2.70 2.82 2j5pA1 GLN 1271 H 0.18 0.13 -0.36 -0.55 8.47 7.87 2j5pA1 GLN 1271 HA 0.14 0.07 0.44 -0.75 4.36 4.24 2j5pA1 GLN 1271 HB2 0.32 0.09 0.08 -0.04 2.15 2.60 2j5pA1 GLN 1271 HB3 -0.06 0.02 0.05 -0.04 2.02 1.99 2j5pA1 GLN 1271 HG2 0.06 -0.04 0.01 -0.04 2.40 2.39 2j5pA1 GLN 1271 HG3 0.10 0.00 0.10 -0.04 2.39 2.55 2j5pA1 GLN 1271 HE21 -0.25 -0.01 0.02 -0.04 6.97 6.69 2j5pA1 GLN 1271 HE22 -0.18 0.03 0.01 -0.04 7.69 7.51 2j5pA1 ALA 1272 H 0.26 0.66 -0.11 -0.55 8.40 8.66 2j5pA1 ALA 1272 HA 0.12 0.02 0.42 -0.75 4.34 4.14 2j5pA1 ALA 1272 HB3 -0.41 -0.00 0.03 -0.04 1.41 0.98 2j5pA1 VAL 1273 H -0.15 0.75 -0.10 -0.55 8.24 8.19 2j5pA1 VAL 1273 HA -0.19 0.01 0.37 -0.75 4.13 3.57 2j5pA1 VAL 1273 HB 0.00 0.11 0.11 -0.04 2.12 2.30 2j5pA1 VAL 1273 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.83 2j5pA1 VAL 1273 HG23 -0.36 -0.03 -0.09 -0.04 0.95 0.44 2j5pA1 GLN 1274 H 0.08 0.51 -0.15 -0.55 8.47 8.36 2j5pA1 GLN 1274 HA 0.07 0.03 0.42 -0.75 4.36 4.13 2j5pA1 GLN 1274 HB2 0.10 0.03 0.14 -0.04 2.15 2.38 2j5pA1 GLN 1274 HB3 0.13 0.11 0.15 -0.04 2.02 2.38 2j5pA1 GLN 1274 HG2 0.11 -0.01 -0.07 -0.04 2.40 2.39 2j5pA1 GLN 1274 HG3 0.11 -0.07 0.11 -0.04 2.39 2.50 2j5pA1 GLN 1274 HE21 0.07 0.01 -0.05 -0.04 6.97 6.96 2j5pA1 GLN 1274 HE22 0.04 -0.01 -0.01 -0.04 7.69 7.67 2j5pA1 PHE 1275 H 0.28 0.41 -0.41 -0.55 8.34 8.06 2j5pA1 PHE 1275 HA 0.08 0.02 0.44 -0.75 4.62 4.42 2j5pA1 PHE 1275 HB2 0.38 0.02 0.07 -0.04 3.15 3.59 2j5pA1 PHE 1275 HB3 0.14 0.07 0.25 -0.04 3.06 3.48 2j5pA1 PHE 1275 HD2 -0.07 -0.02 0.03 -0.04 7.28 7.17 2j5pA1 PHE 1275 HE2 0.01 -0.08 -0.22 -0.04 7.38 7.06 2j5pA1 PHE 1275 HZ 0.05 -0.08 -0.13 -0.04 7.32 7.12 2j5pA1 VAL 1276 H -0.10 0.72 -0.01 -0.55 8.24 8.31 2j5pA1 VAL 1276 HA -0.48 0.29 0.46 -0.75 4.13 3.65 2j5pA1 VAL 1276 HB -0.21 -0.09 -0.30 -0.04 2.12 1.48 2j5pA1 VAL 1276 HG13 -0.37 0.03 0.04 -0.04 0.97 0.62 2j5pA1 VAL 1276 HG23 -0.14 0.06 0.02 -0.04 0.95 0.85 2j5pA1 THR 1277 H -0.04 0.64 -0.18 -0.55 8.28 8.15 2j5pA1 THR 1277 HA -0.03 0.18 0.45 -0.75 4.39 4.24 2j5pA1 THR 1277 HB 0.01 -0.11 -0.59 -0.04 4.32 3.58 2j5pA1 THR 1277 HG23 -0.01 -0.04 -0.33 -0.04 1.22 0.79 2j5pA1 GLU 1278 H 0.05 0.63 -0.06 -0.55 8.60 8.67 2j5pA1 GLU 1278 HA 0.05 -0.03 0.45 -0.75 4.29 4.00 2j5pA1 GLU 1278 HB2 0.13 0.21 0.27 -0.04 2.09 2.65 2j5pA1 GLU 1278 HB3 0.08 -0.07 0.05 -0.04 1.99 2.01 2j5pA1 GLU 1278 HG2 0.08 -0.14 0.13 -0.04 2.34 2.36 2j5pA1 GLU 1278 HG3 0.09 0.11 0.19 -0.04 2.34 2.69 2j5pA1 LYS 1279 H 0.00 0.35 -0.43 -0.55 8.42 7.79 2j5pA1 LYS 1279 HA 0.03 0.08 0.67 -0.75 4.32 4.35 2j5pA1 LYS 1279 HB2 -0.18 0.22 0.21 -0.04 1.87 2.08 2j5pA1 LYS 1279 HB3 -0.04 -0.11 0.14 -0.04 1.79 1.74 2j5pA1 LYS 1279 HG2 0.16 -0.04 -0.06 -0.04 1.46 1.48 2j5pA1 LYS 1279 HG3 0.40 0.01 0.06 -0.04 1.46 1.89 2j5pA1 LYS 1279 HD2 0.16 -0.06 0.02 -0.04 1.69 1.78 2j5pA1 LYS 1279 HD3 0.10 0.01 0.04 -0.04 1.68 1.79 2j5pA1 LYS 1279 HE2 0.23 0.02 -0.01 -0.04 2.99 3.19 2j5pA1 LYS 1279 HE3 0.37 -0.05 -0.01 -0.04 2.99 3.26 2j5pA1 ARG 1280 H -0.04 0.16 -0.61 -0.55 8.46 7.43 2j5pA1 ARG 1280 HA -0.04 0.06 0.38 -0.75 4.34 3.99 2j5pA1 ARG 1280 HB2 -0.02 0.10 -0.03 -0.04 1.90 1.92 2j5pA1 ARG 1280 HB3 -0.02 -0.09 0.21 -0.04 1.80 1.86 2j5pA1 ARG 1280 HG2 0.00 0.07 -0.32 -0.04 1.67 1.38 2j5pA1 ARG 1280 HG3 -0.00 -0.11 -0.06 -0.04 1.67 1.46 2j5pA1 ARG 1280 HD2 -0.01 0.21 0.15 -0.04 3.22 3.53 2j5pA1 ARG 1280 HD3 0.01 -0.04 0.04 -0.04 3.22 3.19 2j5pA1 LYS 1281 H -0.13 0.24 -0.48 -0.55 8.42 7.49 2j5pA1 LYS 1281 HA -0.08 0.05 0.79 -0.75 4.32 4.33 2j5pA1 LYS 1281 HB2 -0.08 0.06 -0.05 -0.04 1.87 1.76 2j5pA1 LYS 1281 HB3 -0.08 -0.14 -0.09 -0.04 1.79 1.44 2j5pA1 LYS 1281 HG2 -0.04 0.34 -0.11 -0.04 1.46 1.62 2j5pA1 LYS 1281 HG3 -0.02 -0.00 -0.07 -0.04 1.46 1.32 2j5pA1 LYS 1281 HD2 -0.03 -0.02 0.06 -0.04 1.69 1.67 2j5pA1 LYS 1281 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.65 2j5pA1 LYS 1281 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 2j5pA1 LYS 1281 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.88 2j5pA1 ALA 1282 H -0.11 0.41 0.14 -0.55 8.40 8.29 2j5pA1 ALA 1282 HA -0.30 0.14 0.96 -0.75 4.34 4.38 2j5pA1 ALA 1282 HB3 -0.14 0.02 -0.14 -0.04 1.41 1.10 2j5pA1 SER 1283 H -0.21 0.26 0.13 -0.55 8.46 8.09 2j5pA1 SER 1283 HA -0.05 0.26 1.03 -0.75 4.49 4.98 2j5pA1 SER 1283 HB2 0.01 -0.22 0.06 -0.04 3.95 3.76 2j5pA1 SER 1283 HB3 -0.03 0.17 -0.02 -0.04 3.93 4.01 2j5pA1 ILE 1284 H -0.01 0.43 0.21 -0.55 8.25 8.33 2j5pA1 ILE 1284 HA -0.09 0.11 0.37 -0.75 4.18 3.82 2j5pA1 ILE 1284 HB 0.12 0.02 0.11 -0.04 1.89 2.09 2j5pA1 ILE 1284 HG12 -0.13 0.03 -0.13 -0.04 1.49 1.23 2j5pA1 ILE 1284 HG13 -0.02 0.11 0.09 -0.04 1.21 1.35 2j5pA1 ILE 1284 HG23 -0.51 -0.03 -0.07 -0.04 0.93 0.27 2j5pA1 ILE 1284 HD13 -0.07 0.00 -0.00 -0.04 0.88 0.77 2j5pA1 SER 1285 H 0.07 0.16 -0.02 -0.55 8.46 8.12 2j5pA1 SER 1285 HA 0.11 0.11 0.47 -0.75 4.49 4.42 2j5pA1 SER 1285 HB2 0.08 0.04 0.10 -0.04 3.95 4.13 2j5pA1 SER 1285 HB3 0.05 0.01 0.07 -0.04 3.93 4.02 2j5pA1 GLY 1286 H 0.07 0.01 -0.31 -0.55 8.43 7.66 2j5pA1 GLY 1286 HA2 0.21 0.11 0.27 -0.51 4.01 4.09 2j5pA1 GLY 1286 HA3 0.15 0.11 0.38 -0.51 4.01 4.14 2j5pA1 VAL 1287 H 0.12 0.55 -0.13 -0.55 8.24 8.23 2j5pA1 VAL 1287 HA 0.22 0.08 0.40 -0.75 4.13 4.07 2j5pA1 VAL 1287 HB -0.12 0.02 0.06 -0.04 2.12 2.03 2j5pA1 VAL 1287 HG13 -0.92 -0.01 -0.03 -0.04 0.97 -0.03 2j5pA1 VAL 1287 HG23 -0.09 -0.01 0.04 -0.04 0.95 0.85 2j5pA1 GLN 1288 H 0.07 0.30 -0.48 -0.55 8.47 7.80 2j5pA1 GLN 1288 HA 0.06 0.05 0.44 -0.75 4.36 4.16 2j5pA1 GLN 1288 HB2 0.09 0.09 0.28 -0.04 2.15 2.57 2j5pA1 GLN 1288 HB3 0.08 -0.03 0.00 -0.04 2.02 2.03 2j5pA1 GLN 1288 HG2 0.09 0.08 -0.08 -0.04 2.40 2.45 2j5pA1 GLN 1288 HG3 0.03 -0.01 0.04 -0.04 2.39 2.41 2j5pA1 GLN 1288 HE21 0.20 -0.08 0.07 -0.04 6.97 7.12 2j5pA1 GLN 1288 HE22 0.33 0.00 0.02 -0.04 7.69 8.00 2j5pA1 ARG 1289 H 0.08 0.51 -0.07 -0.55 8.46 8.43 2j5pA1 ARG 1289 HA 0.04 0.07 0.54 -0.75 4.34 4.23 2j5pA1 ARG 1289 HB2 0.06 0.09 0.17 -0.04 1.90 2.17 2j5pA1 ARG 1289 HB3 0.03 0.02 -0.02 -0.04 1.80 1.79 2j5pA1 ARG 1289 HG2 0.05 -0.05 0.01 -0.04 1.67 1.64 2j5pA1 ARG 1289 HG3 0.04 -0.01 0.02 -0.04 1.67 1.67 2j5pA1 ARG 1289 HD2 0.02 0.02 0.07 -0.04 3.22 3.29 2j5pA1 ARG 1289 HD3 0.02 -0.03 0.00 -0.04 3.22 3.18 2j5pA1 GLN 1290 H 0.09 0.61 -0.02 -0.55 8.47 8.60 2j5pA1 GLN 1290 HA -0.09 0.09 0.52 -0.75 4.36 4.13 2j5pA1 GLN 1290 HB2 -0.17 0.21 0.11 -0.04 2.15 2.25 2j5pA1 GLN 1290 HB3 -0.15 -0.04 -0.06 -0.04 2.02 1.74 2j5pA1 GLN 1290 HG2 -1.01 -0.02 -0.02 -0.04 2.40 1.32 2j5pA1 GLN 1290 HG3 -0.33 0.01 0.07 -0.04 2.39 2.10 2j5pA1 GLN 1290 HE21 -0.14 0.01 -0.02 -0.04 6.97 6.78 2j5pA1 GLN 1290 HE22 0.04 -0.02 -0.01 -0.04 7.69 7.66 2j5pA1 PHE 1291 H 0.31 0.48 -0.20 -0.55 8.34 8.37 2j5pA1 PHE 1291 HA -0.07 0.16 0.77 -0.75 4.62 4.72 2j5pA1 PHE 1291 HB2 -0.00 0.27 0.08 -0.04 3.15 3.45 2j5pA1 PHE 1291 HB3 -0.01 -0.10 0.02 -0.04 3.06 2.93 2j5pA1 PHE 1291 HD2 -0.10 -0.11 -0.13 -0.04 7.28 6.90 2j5pA1 PHE 1291 HE2 -0.31 0.02 -0.10 -0.04 7.38 6.95 2j5pA1 PHE 1291 HZ 0.12 0.21 -0.72 -0.04 7.32 6.89 2j5pA1 ARG 1292 H 0.10 0.08 -0.45 -0.55 8.46 7.64 2j5pA1 ARG 1292 HA 0.05 0.08 0.40 -0.75 4.34 4.11 2j5pA1 ARG 1292 HB2 0.02 0.12 0.04 -0.04 1.90 2.04 2j5pA1 ARG 1292 HB3 0.02 -0.09 0.15 -0.04 1.80 1.84 2j5pA1 ARG 1292 HG2 -0.01 0.05 -0.41 -0.04 1.67 1.26 2j5pA1 ARG 1292 HG3 -0.02 -0.05 -0.12 -0.04 1.67 1.45 2j5pA1 ARG 1292 HD2 0.01 -0.00 0.08 -0.04 3.22 3.27 2j5pA1 ARG 1292 HD3 -0.01 0.06 0.03 -0.04 3.22 3.26 2j5pA1 ILE 1293 H 0.09 0.37 0.09 -0.55 8.25 8.25 2j5pA1 ILE 1293 HA 0.05 0.17 0.91 -0.75 4.18 4.56 2j5pA1 ILE 1293 HB 0.05 -0.11 -0.02 -0.04 1.89 1.76 2j5pA1 ILE 1293 HG12 0.14 0.10 -0.20 -0.04 1.49 1.49 2j5pA1 ILE 1293 HG13 0.04 -0.08 -0.17 -0.04 1.21 0.95 2j5pA1 ILE 1293 HG23 0.10 0.08 -0.21 -0.04 0.93 0.87 2j5pA1 ILE 1293 HD13 -0.00 -0.04 -0.25 -0.04 0.88 0.55 2j5pA1 GLY 1294 H 0.04 0.16 0.13 -0.55 8.43 8.22 2j5pA1 GLY 1294 HA2 0.05 0.04 0.35 -0.51 4.01 3.94 2j5pA1 GLY 1294 HA3 0.07 0.11 0.39 -0.51 4.01 4.07 2j5pA1 TYR 1295 H 0.16 0.21 0.19 -0.55 8.29 8.30 2j5pA1 TYR 1295 HA 0.01 0.12 0.38 -0.75 4.56 4.31 2j5pA1 TYR 1295 HB2 0.01 0.08 0.14 -0.04 3.06 3.25 2j5pA1 TYR 1295 HB3 0.01 -0.03 0.14 -0.04 2.98 3.06 2j5pA1 TYR 1295 HD2 0.00 0.01 -0.10 -0.04 7.15 7.02 2j5pA1 TYR 1295 HE2 -0.00 0.01 -0.04 -0.04 6.85 6.77 2j5pA1 ASN 1296 H 0.14 0.11 -0.18 -0.55 8.53 8.05 2j5pA1 ASN 1296 HA -0.07 0.08 0.32 -0.75 4.76 4.33 2j5pA1 ASN 1296 HB2 0.02 0.08 0.01 -0.04 2.88 2.95 2j5pA1 ASN 1296 HB3 0.08 0.03 0.08 -0.04 2.79 2.93 2j5pA1 ASN 1296 HD21 0.08 -0.04 0.00 -0.04 7.03 7.03 2j5pA1 ASN 1296 HD22 0.04 0.06 0.00 -0.04 7.74 7.80 2j5pA1 ARG 1297 H -0.01 0.16 -0.43 -0.55 8.46 7.63 2j5pA1 ARG 1297 HA -0.02 0.07 0.41 -0.75 4.34 4.05 2j5pA1 ARG 1297 HB2 0.01 -0.07 0.08 -0.04 1.90 1.89 2j5pA1 ARG 1297 HB3 0.00 0.07 -0.07 -0.04 1.80 1.76 2j5pA1 ARG 1297 HG2 0.02 -0.03 0.05 -0.04 1.67 1.67 2j5pA1 ARG 1297 HG3 0.03 0.03 0.03 -0.04 1.67 1.71 2j5pA1 ARG 1297 HD2 0.05 0.04 -0.10 -0.04 3.22 3.17 2j5pA1 ARG 1297 HD3 0.05 -0.09 -0.06 -0.04 3.22 3.08 2j5pA1 ALA 1298 H -0.09 0.54 -0.14 -0.55 8.40 8.17 2j5pA1 ALA 1298 HA -0.13 0.01 0.32 -0.75 4.34 3.78 2j5pA1 ALA 1298 HB3 -0.13 0.00 0.11 -0.04 1.41 1.35 2j5pA1 ALA 1299 H -0.38 0.73 -0.10 -0.55 8.40 8.10 2j5pA1 ALA 1299 HA -0.20 -0.01 0.37 -0.75 4.34 3.75 2j5pA1 ALA 1299 HB3 -0.39 0.03 0.03 -0.04 1.41 1.04 2j5pA1 ARG 1300 H -0.11 0.34 -0.51 -0.55 8.46 7.63 2j5pA1 ARG 1300 HA -0.02 0.05 0.50 -0.75 4.34 4.11 2j5pA1 ARG 1300 HB2 -0.03 0.21 0.30 -0.04 1.90 2.34 2j5pA1 ARG 1300 HB3 0.01 -0.04 0.09 -0.04 1.80 1.81 2j5pA1 ARG 1300 HG2 0.00 -0.03 0.07 -0.04 1.67 1.67 2j5pA1 ARG 1300 HG3 -0.01 0.00 0.02 -0.04 1.67 1.64 2j5pA1 ARG 1300 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 2j5pA1 ARG 1300 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.15 2j5pA1 ILE 1301 H -0.04 0.78 0.06 -0.55 8.25 8.51 2j5pA1 ILE 1301 HA 0.21 -0.03 0.43 -0.75 4.18 4.04 2j5pA1 ILE 1301 HB -0.14 0.11 0.09 -0.04 1.89 1.91 2j5pA1 ILE 1301 HG12 0.08 -0.13 0.01 -0.04 1.49 1.41 2j5pA1 ILE 1301 HG13 -0.02 0.35 0.03 -0.04 1.21 1.53 2j5pA1 ILE 1301 HG23 -0.20 -0.02 -0.10 -0.04 0.93 0.57 2j5pA1 ILE 1301 HD13 -0.04 -0.03 -0.18 -0.04 0.88 0.59 2j5pA1 ILE 1302 H -0.09 0.63 -0.20 -0.55 8.25 8.04 2j5pA1 ILE 1302 HA -0.12 0.04 0.35 -0.75 4.18 3.69 2j5pA1 ILE 1302 HB -0.11 0.08 0.06 -0.04 1.89 1.88 2j5pA1 ILE 1302 HG12 -0.14 -0.02 -0.18 -0.04 1.49 1.10 2j5pA1 ILE 1302 HG13 -0.17 -0.00 -0.11 -0.04 1.21 0.89 2j5pA1 ILE 1302 HG23 -0.06 -0.01 -0.17 -0.04 0.93 0.64 2j5pA1 ILE 1302 HD13 -0.12 0.01 -0.48 -0.04 0.88 0.25 2j5pA1 GLU 1303 H -0.02 0.37 -0.46 -0.55 8.60 7.95 2j5pA1 GLU 1303 HA 0.00 0.02 0.41 -0.75 4.29 3.97 2j5pA1 GLU 1303 HB2 -0.01 0.11 0.40 -0.04 2.09 2.56 2j5pA1 GLU 1303 HB3 0.01 -0.03 0.03 -0.04 1.99 1.95 2j5pA1 GLU 1303 HG2 -0.02 -0.07 0.05 -0.04 2.34 2.26 2j5pA1 GLU 1303 HG3 -0.02 -0.03 -0.03 -0.04 2.34 2.21 2j5pA1 GLN 1304 H 0.10 0.72 -0.02 -0.55 8.47 8.72 2j5pA1 GLN 1304 HA 0.05 0.06 0.39 -0.75 4.36 4.10 2j5pA1 GLN 1304 HB2 0.37 0.08 0.18 -0.04 2.15 2.74 2j5pA1 GLN 1304 HB3 -0.12 -0.04 0.00 -0.04 2.02 1.83 2j5pA1 GLN 1304 HG2 -0.09 0.01 -0.03 -0.04 2.40 2.26 2j5pA1 GLN 1304 HG3 0.01 -0.01 0.04 -0.04 2.39 2.39 2j5pA1 GLN 1304 HE21 -0.03 0.14 0.04 -0.04 6.97 7.08 2j5pA1 GLN 1304 HE22 0.01 -0.09 -0.02 -0.04 7.69 7.55 2j5pA1 MET 1305 H 0.23 0.40 -0.49 -0.55 8.47 8.06 2j5pA1 MET 1305 HA 0.36 0.01 0.38 -0.75 4.52 4.52 2j5pA1 MET 1305 HB2 -0.04 0.20 0.17 -0.04 2.15 2.44 2j5pA1 MET 1305 HB3 -0.05 -0.10 -0.07 -0.04 2.03 1.77 2j5pA1 MET 1305 HG2 -0.46 -0.04 -0.02 -0.04 2.63 2.07 2j5pA1 MET 1305 HG3 -0.52 0.23 -0.03 -0.04 2.56 2.20 2j5pA1 MET 1305 HE3 -0.30 -0.02 -0.31 -0.04 2.10 1.43 2j5pA1 GLU 1306 H 0.05 0.47 -0.36 -0.55 8.60 8.22 2j5pA1 GLU 1306 HA 0.02 0.22 0.55 -0.75 4.29 4.32 2j5pA1 GLU 1306 HB2 0.00 -0.02 0.08 -0.04 2.09 2.11 2j5pA1 GLU 1306 HB3 0.02 0.13 0.11 -0.04 1.99 2.21 2j5pA1 GLU 1306 HG2 0.01 -0.00 -0.03 -0.04 2.34 2.27 2j5pA1 GLU 1306 HG3 0.00 0.05 -0.17 -0.04 2.34 2.18 2j5pA1 ALA 1307 H 0.05 0.30 -0.28 -0.55 8.40 7.93 2j5pA1 ALA 1307 HA 0.01 0.05 0.47 -0.75 4.34 4.12 2j5pA1 ALA 1307 HB3 -0.00 -0.00 0.09 -0.04 1.41 1.45 2j5pA1 GLN 1308 H 0.08 0.36 -0.18 -0.55 8.47 8.18 2j5pA1 GLN 1308 HA 0.02 0.12 0.65 -0.75 4.36 4.40 2j5pA1 GLN 1308 HB2 0.18 -0.07 0.03 -0.04 2.15 2.24 2j5pA1 GLN 1308 HB3 0.07 -0.01 0.06 -0.04 2.02 2.10 2j5pA1 GLN 1308 HG2 -0.01 0.00 -0.07 -0.04 2.40 2.28 2j5pA1 GLN 1308 HG3 0.30 -0.08 -0.22 -0.04 2.39 2.36 2j5pA1 GLN 1308 HE21 -0.16 -0.03 -0.05 -0.04 6.97 6.69 2j5pA1 GLN 1308 HE22 0.12 0.03 -0.05 -0.04 7.69 7.75 2j5pA1 GLY 1309 H 0.05 0.25 -0.21 -0.55 8.43 7.98 2j5pA1 GLY 1309 HA2 0.02 0.16 0.75 -0.51 4.01 4.44 2j5pA1 GLY 1309 HA3 0.02 0.08 0.25 -0.51 4.01 3.85 2j5pA1 ILE 1310 H 0.06 0.47 0.18 -0.55 8.25 8.41 2j5pA1 ILE 1310 HA 0.01 0.11 0.56 -0.75 4.18 4.10 2j5pA1 ILE 1310 HB -0.00 -0.10 0.08 -0.04 1.89 1.82 2j5pA1 ILE 1310 HG12 0.07 0.09 -0.13 -0.04 1.49 1.47 2j5pA1 ILE 1310 HG13 0.14 0.01 -0.01 -0.04 1.21 1.31 2j5pA1 ILE 1310 HG23 -0.07 -0.02 -0.01 -0.04 0.93 0.79 2j5pA1 ILE 1310 HD13 0.20 -0.02 -0.05 -0.04 0.88 0.98 2j5pA1 VAL 1311 H 0.01 0.31 -0.23 -0.55 8.24 7.77 2j5pA1 VAL 1311 HA -0.03 0.40 1.06 -0.75 4.13 4.80 2j5pA1 VAL 1311 HB -0.04 -0.01 -0.03 -0.04 2.12 2.00 2j5pA1 VAL 1311 HG13 -0.09 -0.02 -0.31 -0.04 0.97 0.52 2j5pA1 VAL 1311 HG23 -0.01 -0.07 -0.22 -0.04 0.95 0.61 2j5pA1 SER 1312 H -0.02 0.49 0.24 -0.55 8.46 8.63 2j5pA1 SER 1312 HA -0.00 0.22 0.79 -0.75 4.49 4.74 2j5pA1 SER 1312 HB2 -0.01 0.07 -0.04 -0.04 3.95 3.92 2j5pA1 SER 1312 HB3 -0.01 0.01 0.03 -0.04 3.93 3.92 2j5pA1 GLU 1313 H -0.00 0.13 0.13 -0.55 8.60 8.31 2j5pA1 GLU 1313 HA 0.00 0.04 0.47 -0.75 4.29 4.04 2j5pA1 GLU 1313 HB2 -0.00 -0.02 0.12 -0.04 2.09 2.15 2j5pA1 GLU 1313 HB3 0.00 0.09 0.01 -0.04 1.99 2.05 2j5pA1 GLU 1313 HG2 0.00 0.02 0.04 -0.04 2.34 2.35 2j5pA1 GLU 1313 HG3 -0.00 0.01 0.07 -0.04 2.34 2.38 2j5pA1 GLN 1314 H 0.01 0.09 0.19 -0.55 8.47 8.20 2j5pA1 GLN 1314 HA 0.01 0.12 0.55 -0.75 4.36 4.29 2j5pA1 GLN 1314 HB2 0.02 -0.02 0.14 -0.04 2.15 2.25 2j5pA1 GLN 1314 HB3 0.03 0.02 -0.06 -0.04 2.02 1.97 2j5pA1 GLN 1314 HG2 0.01 0.15 -0.31 -0.04 2.40 2.21 2j5pA1 GLN 1314 HG3 0.00 0.04 -0.04 -0.04 2.39 2.35 2j5pA1 GLN 1314 HE21 -0.00 0.06 -0.11 -0.04 6.97 6.88 2j5pA1 GLN 1314 HE22 0.03 -0.05 -0.06 -0.04 7.69 7.56 2j5pA1 GLY 1315 H 0.03 0.10 0.29 -0.55 8.43 8.30 2j5pA1 GLY 1315 HA2 0.00 0.02 0.32 -0.51 4.01 3.84 2j5pA1 GLY 1315 HA3 0.01 0.22 0.96 -0.51 4.01 4.69 2j5pA1 HIS 1316 H 0.10 0.01 0.18 -0.55 8.41 8.16 2j5pA1 HIS 1316 HA 0.00 0.24 0.68 -0.75 4.63 4.79 2j5pA1 HIS 1316 HB2 -0.00 0.05 0.12 -0.04 3.26 3.39 2j5pA1 HIS 1316 HB3 0.00 -0.06 0.10 -0.04 3.20 3.19 2j5pA1 HIS 1316 HD2 0.00 0.07 0.08 -0.04 6.97 7.08 2j5pA1 HIS 1316 HE1 -0.00 0.03 0.02 -0.04 7.75 7.75 2j5pA1 ASN 1317 H -0.19 0.19 0.10 -0.55 8.53 8.09 2j5pA1 ASN 1317 HA 0.01 0.20 0.75 -0.75 4.76 4.97 2j5pA1 ASN 1317 HB2 -0.05 0.03 0.08 -0.04 2.88 2.89 2j5pA1 ASN 1317 HB3 -0.06 0.06 0.08 -0.04 2.79 2.83 2j5pA1 ASN 1317 HD21 -0.45 0.01 0.11 -0.04 7.03 6.66 2j5pA1 ASN 1317 HD22 -0.55 0.04 0.08 -0.04 7.74 7.27 2j5pA1 GLY 1318 H 0.03 0.38 0.06 -0.55 8.43 8.36 2j5pA1 GLY 1318 HA2 0.05 0.07 0.52 -0.51 4.01 4.13 2j5pA1 GLY 1318 HA3 0.06 0.05 0.29 -0.51 4.01 3.89 2j5pA1 ASN 1319 H 0.04 0.03 -0.59 -0.55 8.53 7.47 2j5pA1 ASN 1319 HA 0.01 0.15 0.85 -0.75 4.76 5.01 2j5pA1 ASN 1319 HB2 0.12 -0.18 0.04 -0.04 2.88 2.81 2j5pA1 ASN 1319 HB3 0.05 0.13 -0.07 -0.04 2.79 2.86 2j5pA1 ASN 1319 HD21 -0.05 -0.22 -0.24 -0.04 7.03 6.48 2j5pA1 ASN 1319 HD22 -0.10 0.07 -0.05 -0.04 7.74 7.61 2j5pA1 ARG 1320 H -0.02 0.51 0.34 -0.55 8.46 8.73 2j5pA1 ARG 1320 HA -0.01 0.13 0.82 -0.75 4.34 4.53 2j5pA1 ARG 1320 HB2 -0.05 0.04 0.02 -0.04 1.90 1.87 2j5pA1 ARG 1320 HB3 -0.05 0.02 -0.11 -0.04 1.80 1.62 2j5pA1 ARG 1320 HG2 -0.01 0.00 -0.11 -0.04 1.67 1.51 2j5pA1 ARG 1320 HG3 -0.03 -0.11 -0.16 -0.04 1.67 1.33 2j5pA1 ARG 1320 HD2 -0.04 -0.06 -0.11 -0.04 3.22 2.97 2j5pA1 ARG 1320 HD3 -0.02 0.35 -0.04 -0.04 3.22 3.47 2j5pA1 GLU 1321 H -0.02 0.20 0.05 -0.55 8.60 8.29 2j5pA1 GLU 1321 HA -0.03 0.14 0.69 -0.75 4.29 4.33 2j5pA1 GLU 1321 HB2 -0.01 0.01 0.03 -0.04 2.09 2.08 2j5pA1 GLU 1321 HB3 -0.02 -0.09 0.06 -0.04 1.99 1.90 2j5pA1 GLU 1321 HG2 -0.02 0.06 -0.26 -0.04 2.34 2.08 2j5pA1 GLU 1321 HG3 -0.02 0.06 0.02 -0.04 2.34 2.36 2j5pA1 VAL 1322 H -0.04 0.24 0.15 -0.55 8.24 8.04 2j5pA1 VAL 1322 HA -0.05 0.21 0.81 -0.75 4.13 4.34 2j5pA1 VAL 1322 HB -0.05 0.13 -0.11 -0.04 2.12 2.05 2j5pA1 VAL 1322 HG13 -0.06 -0.04 -0.22 -0.04 0.97 0.61 2j5pA1 VAL 1322 HG23 -0.11 -0.01 -0.33 -0.04 0.95 0.47 2j5pA1 LEU 1323 H -0.02 0.73 0.23 -0.55 8.37 8.77 2j5pA1 LEU 1323 HA -0.01 0.14 0.78 -0.75 4.35 4.50 2j5pA1 LEU 1323 HB2 -0.00 0.27 -0.12 -0.04 1.64 1.74 2j5pA1 LEU 1323 HB3 -0.01 -0.06 0.03 -0.04 1.64 1.57 2j5pA1 LEU 1323 HG -0.02 -0.05 -0.46 -0.04 1.64 1.07 2j5pA1 LEU 1323 HD13 -0.00 -0.01 -0.53 -0.04 0.93 0.34 2j5pA1 LEU 1323 HD23 -0.01 -0.03 -0.17 -0.04 0.89 0.65 2j5pA1 ALA 1324 H -0.02 0.13 0.12 -0.55 8.40 8.09 2j5pA1 ALA 1324 HA 0.00 0.21 0.83 -0.75 4.34 4.63 2j5pA1 ALA 1324 HB3 0.01 -0.01 0.03 -0.04 1.41 1.39 2j5pA1 PRO 1325 HA 0.00 0.13 0.46 -0.51 4.44 4.52 2j5pA1 PRO 1325 HB2 0.01 0.09 -0.02 -0.04 2.28 2.32 2j5pA1 PRO 1325 HB3 0.01 -0.01 0.05 -0.04 2.02 2.03 2j5pA1 PRO 1325 HG2 0.01 0.06 -0.00 -0.04 2.03 2.05 2j5pA1 PRO 1325 HG3 0.00 -0.01 0.04 -0.04 2.03 2.03 2j5pA1 PRO 1325 HD2 0.01 0.03 0.19 -0.04 3.68 3.87 2j5pA1 PRO 1325 HD3 0.00 0.23 0.22 -0.04 3.65 4.06 2j5pA1 PRO 1326 HA 0.05 0.02 0.26 -0.51 4.44 4.26 2j5pA1 PRO 1326 HB2 0.07 -0.31 -0.05 -0.04 2.28 1.95 2j5pA1 PRO 1326 HB3 0.07 -0.00 0.07 -0.04 2.02 2.12 2j5pA1 PRO 1326 HG2 0.04 0.15 0.03 -0.04 2.03 2.21 2j5pA1 PRO 1326 HG3 0.03 0.18 -0.51 -0.04 2.03 1.69 2j5pA1 PRO 1326 HD2 0.02 0.18 0.12 -0.04 3.68 3.96 2j5pA1 PRO 1326 HD3 0.01 0.25 0.17 -0.04 3.65 4.04 2j5pA1 PRO 1327 HA -0.00 0.17 0.41 -0.51 4.44 4.51 2j5pA1 PRO 1327 HB2 0.03 0.03 -0.03 -0.04 2.28 2.27 2j5pA1 PRO 1327 HB3 0.05 0.03 0.09 -0.04 2.02 2.15 2j5pA1 PRO 1327 HG2 0.24 -0.04 0.11 -0.04 2.03 2.29 2j5pA1 PRO 1327 HG3 0.12 0.04 0.09 -0.04 2.03 2.25 2j5pA1 PRO 1327 HD2 0.11 0.05 0.24 -0.04 3.68 4.04 2j5pA1 PRO 1327 HD3 0.08 0.15 0.18 -0.04 3.65 4.02 2j5pA1 PHE 1328 H 0.22 -0.01 -0.10 -0.55 8.34 7.89 2j5pA1 PHE 1328 HA 0.01 0.23 0.80 -0.75 4.62 4.90 2j5pA1 PHE 1328 HB2 0.02 -0.07 0.09 -0.04 3.15 3.15 2j5pA1 PHE 1328 HB3 0.01 0.03 -0.08 -0.04 3.06 2.98 2j5pA1 PHE 1328 HD2 0.01 -0.02 -0.04 -0.04 7.28 7.20 2j5pA1 PHE 1328 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 2j5pA1 PHE 1328 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 2j5pA1 ASP 1329 H 0.16 -0.07 -0.10 -0.55 8.40 7.85 2j5pA1 ASP 1329 HA 0.06 0.18 0.10 -0.75 4.63 4.21 2j5pA1 ASP 1329 HB2 0.12 -0.05 -0.51 -0.04 2.71 2.23 2j5pA1 ASP 1329 HB3 0.06 -0.01 0.00 -0.04 2.70 2.71