============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 4 0.840 -33.254 30.264 -26.194 -99.200 -91.000 TYR 7 0.840 -36.952 34.151 -22.063 -99.200 -91.000 TYR 9 0.840 -45.588 38.383 -28.460 -99.200 -91.000 HIS 16 0.900 -40.827 45.539 -37.074 -99.200 -91.000 PHE 32 1.000 -31.151 33.364 -35.737 -99.200 -91.000 PHE 37 1.000 -26.333 28.088 -25.719 -99.200 -91.000 HIS 49 0.900 -11.420 21.161 -24.504 -99.200 -91.000 TYR 50 0.840 -8.742 24.714 -31.270 -99.200 -91.000 HIS 76 0.900 -23.724 46.920 -36.029 -99.200 -91.000 TYR 88 0.840 -23.949 40.212 -14.349 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p3gH1 LYS 1431 HA -0.02 -0.07 0.21 -0.75 4.32 3.70 1p3gH1 LYS 1431 HB2 -0.01 -0.02 0.07 -0.04 1.87 1.87 1p3gH1 LYS 1431 HB3 -0.01 -0.04 0.14 -0.04 1.79 1.84 1p3gH1 LYS 1431 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.43 1p3gH1 LYS 1431 HG3 -0.00 -0.03 0.01 -0.04 1.46 1.40 1p3gH1 LYS 1431 HD2 -0.00 -0.07 -0.08 -0.04 1.69 1.50 1p3gH1 LYS 1431 HD3 -0.01 0.17 -0.16 -0.04 1.68 1.64 1p3gH1 LYS 1431 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.90 1p3gH1 LYS 1431 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 1p3gH1 GLU 1432 H -0.04 0.06 0.09 -0.55 8.60 8.16 1p3gH1 GLU 1432 HA -0.04 0.06 0.45 -0.75 4.29 4.01 1p3gH1 GLU 1432 HB2 -0.09 -0.01 0.08 -0.04 2.09 2.04 1p3gH1 GLU 1432 HB3 -0.14 -0.03 0.01 -0.04 1.99 1.78 1p3gH1 GLU 1432 HG2 -0.05 0.01 0.06 -0.04 2.34 2.31 1p3gH1 GLU 1432 HG3 -0.05 0.03 0.06 -0.04 2.34 2.34 1p3gH1 SER 1433 H -0.07 0.30 0.26 -0.55 8.46 8.40 1p3gH1 SER 1433 HA -0.05 0.13 0.57 -0.75 4.49 4.39 1p3gH1 SER 1433 HB2 0.02 0.21 0.01 -0.04 3.95 4.15 1p3gH1 SER 1433 HB3 0.01 0.08 -0.09 -0.04 3.93 3.88 1p3gH1 TYR 1434 H 0.23 0.23 0.16 -0.55 8.29 8.36 1p3gH1 TYR 1434 HA 0.20 0.18 0.65 -0.75 4.56 4.85 1p3gH1 TYR 1434 HB2 0.05 0.03 0.08 -0.04 3.06 3.18 1p3gH1 TYR 1434 HB3 0.08 -0.01 0.12 -0.04 2.98 3.13 1p3gH1 TYR 1434 HD2 -0.12 -0.01 0.03 -0.04 7.15 7.01 1p3gH1 TYR 1434 HE2 -0.22 0.04 -0.06 -0.04 6.85 6.57 1p3gH1 ALA 1435 H 0.13 0.08 -0.39 -0.55 8.40 7.68 1p3gH1 ALA 1435 HA 0.14 0.06 0.29 -0.75 4.34 4.07 1p3gH1 ALA 1435 HB3 0.04 0.04 0.02 -0.04 1.41 1.47 1p3gH1 ILE 1436 H 0.01 0.18 -0.17 -0.55 8.25 7.72 1p3gH1 ILE 1436 HA -0.01 0.11 0.44 -0.75 4.18 3.97 1p3gH1 ILE 1436 HB -0.24 0.05 0.00 -0.04 1.89 1.66 1p3gH1 ILE 1436 HG12 -0.30 -0.00 0.07 -0.04 1.49 1.22 1p3gH1 ILE 1436 HG13 -1.35 -0.05 0.03 -0.04 1.21 -0.20 1p3gH1 ILE 1436 HG23 -0.12 0.02 0.02 -0.04 0.93 0.81 1p3gH1 ILE 1436 HD13 -0.45 0.03 0.00 -0.04 0.88 0.41 1p3gH1 TYR 1437 H 0.06 0.16 -0.06 -0.55 8.29 7.90 1p3gH1 TYR 1437 HA 0.07 0.06 0.44 -0.75 4.56 4.38 1p3gH1 TYR 1437 HB2 0.14 0.06 0.04 -0.04 3.06 3.26 1p3gH1 TYR 1437 HB3 0.08 0.03 0.09 -0.04 2.98 3.14 1p3gH1 TYR 1437 HD2 0.06 0.02 0.06 -0.04 7.15 7.25 1p3gH1 TYR 1437 HE2 -0.04 0.06 0.04 -0.04 6.85 6.87 1p3gH1 VAL 1438 H 0.25 0.52 -0.29 -0.55 8.24 8.17 1p3gH1 VAL 1438 HA 0.14 0.04 0.41 -0.75 4.13 3.96 1p3gH1 VAL 1438 HB 0.17 0.14 0.09 -0.04 2.12 2.47 1p3gH1 VAL 1438 HG13 0.12 -0.01 -0.18 -0.04 0.97 0.86 1p3gH1 VAL 1438 HG23 0.17 0.02 -0.14 -0.04 0.95 0.96 1p3gH1 TYR 1439 H 0.22 0.51 -0.09 -0.55 8.29 8.37 1p3gH1 TYR 1439 HA 0.03 0.01 0.36 -0.75 4.56 4.21 1p3gH1 TYR 1439 HB2 0.01 0.03 0.17 -0.04 3.06 3.23 1p3gH1 TYR 1439 HB3 -0.01 0.10 0.15 -0.04 2.98 3.18 1p3gH1 TYR 1439 HD2 0.00 -0.01 -0.04 -0.04 7.15 7.05 1p3gH1 TYR 1439 HE2 0.00 -0.03 0.00 -0.04 6.85 6.78 1p3gH1 LYS 1440 H 0.11 0.53 -0.10 -0.55 8.42 8.41 1p3gH1 LYS 1440 HA -0.01 0.03 0.41 -0.75 4.32 4.00 1p3gH1 LYS 1440 HB2 0.08 0.06 0.16 -0.04 1.87 2.13 1p3gH1 LYS 1440 HB3 0.04 -0.01 -0.00 -0.04 1.79 1.77 1p3gH1 LYS 1440 HG2 0.04 -0.01 0.02 -0.04 1.46 1.47 1p3gH1 LYS 1440 HG3 0.03 0.16 0.04 -0.04 1.46 1.65 1p3gH1 LYS 1440 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 1p3gH1 LYS 1440 HD3 0.03 0.02 -0.01 -0.04 1.68 1.67 1p3gH1 LYS 1440 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 1p3gH1 LYS 1440 HE3 -0.11 -0.03 -0.09 -0.04 2.99 2.72 1p3gH1 VAL 1441 H 0.06 0.53 -0.14 -0.55 8.24 8.15 1p3gH1 VAL 1441 HA 0.01 -0.00 0.38 -0.75 4.13 3.76 1p3gH1 VAL 1441 HB 0.05 0.13 0.15 -0.04 2.12 2.41 1p3gH1 VAL 1441 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.88 1p3gH1 VAL 1441 HG23 0.07 0.04 0.07 -0.04 0.95 1.10 1p3gH1 LEU 1442 H -0.04 0.48 -0.30 -0.55 8.37 7.97 1p3gH1 LEU 1442 HA -0.02 -0.04 0.42 -0.75 4.35 3.96 1p3gH1 LEU 1442 HB2 -0.03 -0.07 0.05 -0.04 1.64 1.55 1p3gH1 LEU 1442 HB3 -0.24 0.21 0.19 -0.04 1.64 1.76 1p3gH1 LEU 1442 HG -0.15 0.15 -0.32 -0.04 1.64 1.28 1p3gH1 LEU 1442 HD13 0.04 -0.05 0.02 -0.04 0.93 0.89 1p3gH1 LEU 1442 HD23 -0.06 -0.02 -0.15 -0.04 0.89 0.63 1p3gH1 LYS 1443 H -0.21 0.53 -0.11 -0.55 8.42 8.08 1p3gH1 LYS 1443 HA -0.12 0.10 0.22 -0.75 4.32 3.77 1p3gH1 LYS 1443 HB2 -0.14 0.09 0.13 -0.04 1.87 1.91 1p3gH1 LYS 1443 HB3 -0.09 -0.05 0.05 -0.04 1.79 1.66 1p3gH1 LYS 1443 HG2 -0.69 0.09 0.05 -0.04 1.46 0.87 1p3gH1 LYS 1443 HG3 -0.20 -0.08 0.02 -0.04 1.46 1.16 1p3gH1 LYS 1443 HD2 -0.11 0.12 0.10 -0.04 1.69 1.76 1p3gH1 LYS 1443 HD3 -0.20 0.03 -0.14 -0.04 1.68 1.33 1p3gH1 LYS 1443 HE2 -0.67 -0.08 -0.02 -0.04 2.99 2.18 1p3gH1 LYS 1443 HE3 -0.14 -0.11 -0.02 -0.04 2.99 2.68 1p3gH1 GLN 1444 H -0.06 0.31 -0.40 -0.55 8.47 7.77 1p3gH1 GLN 1444 HA -0.04 0.05 0.56 -0.75 4.36 4.18 1p3gH1 GLN 1444 HB2 -0.03 0.12 0.13 -0.04 2.15 2.33 1p3gH1 GLN 1444 HB3 -0.03 -0.05 -0.01 -0.04 2.02 1.90 1p3gH1 GLN 1444 HG2 -0.01 -0.03 0.00 -0.04 2.40 2.32 1p3gH1 GLN 1444 HG3 -0.01 0.11 -0.03 -0.04 2.39 2.41 1p3gH1 GLN 1444 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 1p3gH1 GLN 1444 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 1p3gH1 VAL 1445 H -0.07 0.33 -0.16 -0.55 8.24 7.79 1p3gH1 VAL 1445 HA -0.16 0.07 0.65 -0.75 4.13 3.94 1p3gH1 VAL 1445 HB -0.08 0.09 0.20 -0.04 2.12 2.28 1p3gH1 VAL 1445 HG13 -0.39 -0.03 -0.09 -0.04 0.97 0.41 1p3gH1 VAL 1445 HG23 -0.06 -0.01 0.01 -0.04 0.95 0.84 1p3gH1 HIS 1446 H -0.02 0.92 0.08 -0.55 8.41 8.84 1p3gH1 HIS 1446 HA -0.02 0.15 0.80 -0.75 4.63 4.80 1p3gH1 HIS 1446 HB2 -0.04 0.06 0.17 -0.04 3.26 3.41 1p3gH1 HIS 1446 HB3 -0.03 -0.13 0.12 -0.04 3.20 3.12 1p3gH1 HIS 1446 HD2 -0.02 -0.01 0.06 -0.04 6.97 6.95 1p3gH1 HIS 1446 HE1 -0.02 -0.04 -0.03 -0.04 7.75 7.61 1p3gH1 PRO 1447 HA -0.03 0.12 0.45 -0.51 4.44 4.47 1p3gH1 PRO 1447 HB2 0.00 -0.07 0.00 -0.04 2.28 2.17 1p3gH1 PRO 1447 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 1p3gH1 PRO 1447 HG2 -0.01 -0.03 0.03 -0.04 2.03 1.97 1p3gH1 PRO 1447 HG3 -0.02 0.27 0.03 -0.04 2.03 2.27 1p3gH1 PRO 1447 HD2 0.03 -0.01 0.06 -0.04 3.68 3.72 1p3gH1 PRO 1447 HD3 -0.03 0.31 -0.39 -0.04 3.65 3.49 1p3gH1 ASP 1448 H 0.04 0.05 -0.39 -0.55 8.40 7.55 1p3gH1 ASP 1448 HA 0.01 0.25 0.94 -0.75 4.63 5.07 1p3gH1 ASP 1448 HB2 0.02 -0.01 0.01 -0.04 2.71 2.68 1p3gH1 ASP 1448 HB3 0.01 -0.03 0.15 -0.04 2.70 2.79 1p3gH1 THR 1449 H 0.02 0.69 -0.15 -0.55 8.28 8.29 1p3gH1 THR 1449 HA -0.01 0.08 0.91 -0.75 4.39 4.62 1p3gH1 THR 1449 HB 0.02 0.11 0.14 -0.04 4.32 4.55 1p3gH1 THR 1449 HG23 -0.08 0.03 -0.03 -0.04 1.22 1.10 1p3gH1 GLY 1450 H 0.01 0.06 0.11 -0.55 8.43 8.08 1p3gH1 GLY 1450 HA2 0.10 0.22 0.73 -0.51 4.01 4.56 1p3gH1 GLY 1450 HA3 0.07 -0.03 0.30 -0.51 4.01 3.85 1p3gH1 ILE 1451 H 0.12 0.23 0.12 -0.55 8.25 8.17 1p3gH1 ILE 1451 HA 0.04 0.07 0.68 -0.75 4.18 4.22 1p3gH1 ILE 1451 HB 0.07 0.16 -0.21 -0.04 1.89 1.87 1p3gH1 ILE 1451 HG12 0.06 0.16 -0.23 -0.04 1.49 1.44 1p3gH1 ILE 1451 HG13 0.04 -0.07 0.03 -0.04 1.21 1.17 1p3gH1 ILE 1451 HG23 0.20 -0.01 -0.06 -0.04 0.93 1.03 1p3gH1 ILE 1451 HD13 0.07 -0.00 -0.23 -0.04 0.88 0.68 1p3gH1 SER 1452 H 0.02 0.14 0.13 -0.55 8.46 8.20 1p3gH1 SER 1452 HA 0.02 0.19 0.57 -0.75 4.49 4.51 1p3gH1 SER 1452 HB2 0.01 -0.01 0.16 -0.04 3.95 4.07 1p3gH1 SER 1452 HB3 0.01 0.12 0.12 -0.04 3.93 4.14 1p3gH1 SER 1453 H 0.01 0.22 0.20 -0.55 8.46 8.34 1p3gH1 SER 1453 HA 0.01 0.14 0.43 -0.75 4.49 4.32 1p3gH1 SER 1453 HB2 0.01 -0.05 0.20 -0.04 3.95 4.06 1p3gH1 SER 1453 HB3 0.01 0.07 0.02 -0.04 3.93 3.98 1p3gH1 LYS 1454 H 0.01 0.15 0.00 -0.55 8.42 8.03 1p3gH1 LYS 1454 HA 0.02 0.10 0.37 -0.75 4.32 4.06 1p3gH1 LYS 1454 HB2 0.01 -0.02 0.06 -0.04 1.87 1.87 1p3gH1 LYS 1454 HB3 0.01 0.08 0.04 -0.04 1.79 1.88 1p3gH1 LYS 1454 HG2 0.01 0.06 0.05 -0.04 1.46 1.54 1p3gH1 LYS 1454 HG3 0.01 -0.08 0.09 -0.04 1.46 1.44 1p3gH1 LYS 1454 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1p3gH1 LYS 1454 HD3 0.01 0.05 0.02 -0.04 1.68 1.71 1p3gH1 LYS 1454 HE2 0.01 0.03 0.02 -0.04 2.99 3.00 1p3gH1 LYS 1454 HE3 0.00 -0.03 0.03 -0.04 2.99 2.95 1p3gH1 ALA 1455 H 0.02 0.05 -0.67 -0.55 8.40 7.25 1p3gH1 ALA 1455 HA 0.02 0.10 0.46 -0.75 4.34 4.16 1p3gH1 ALA 1455 HB3 0.02 0.06 0.06 -0.04 1.41 1.50 1p3gH1 MET 1456 H 0.04 0.53 -0.00 -0.55 8.47 8.48 1p3gH1 MET 1456 HA 0.07 0.02 0.40 -0.75 4.52 4.26 1p3gH1 MET 1456 HB2 0.06 0.08 0.06 -0.04 2.15 2.30 1p3gH1 MET 1456 HB3 0.04 0.09 0.15 -0.04 2.03 2.27 1p3gH1 MET 1456 HG2 0.05 0.02 -0.01 -0.04 2.63 2.65 1p3gH1 MET 1456 HG3 0.07 -0.07 -0.11 -0.04 2.56 2.40 1p3gH1 MET 1456 HE3 0.15 0.01 -0.01 -0.04 2.10 2.22 1p3gH1 SER 1457 H 0.04 0.57 -0.24 -0.55 8.46 8.28 1p3gH1 SER 1457 HA 0.05 0.00 0.41 -0.75 4.49 4.20 1p3gH1 SER 1457 HB2 0.03 0.04 0.07 -0.04 3.95 4.06 1p3gH1 SER 1457 HB3 0.03 0.09 0.00 -0.04 3.93 4.01 1p3gH1 ILE 1458 H 0.04 0.40 -0.24 -0.55 8.25 7.90 1p3gH1 ILE 1458 HA 0.05 0.03 0.46 -0.75 4.18 3.97 1p3gH1 ILE 1458 HB 0.02 0.12 0.22 -0.04 1.89 2.20 1p3gH1 ILE 1458 HG12 0.03 -0.04 0.05 -0.04 1.49 1.48 1p3gH1 ILE 1458 HG13 0.02 0.21 0.14 -0.04 1.21 1.54 1p3gH1 ILE 1458 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 1p3gH1 ILE 1458 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 1p3gH1 MET 1459 H 0.06 0.52 -0.15 -0.55 8.47 8.35 1p3gH1 MET 1459 HA 0.12 0.03 0.40 -0.75 4.52 4.33 1p3gH1 MET 1459 HB2 0.09 0.10 0.18 -0.04 2.15 2.48 1p3gH1 MET 1459 HB3 0.12 -0.05 -0.02 -0.04 2.03 2.04 1p3gH1 MET 1459 HG2 0.04 0.12 0.03 -0.04 2.63 2.78 1p3gH1 MET 1459 HG3 0.06 -0.00 -0.02 -0.04 2.56 2.55 1p3gH1 MET 1459 HE3 0.09 -0.00 -0.01 -0.04 2.10 2.13 1p3gH1 ASN 1460 H 0.10 0.63 -0.13 -0.55 8.53 8.58 1p3gH1 ASN 1460 HA 0.14 -0.08 0.38 -0.75 4.76 4.44 1p3gH1 ASN 1460 HB2 0.11 0.11 0.18 -0.04 2.88 3.24 1p3gH1 ASN 1460 HB3 0.09 0.16 0.14 -0.04 2.79 3.14 1p3gH1 ASN 1460 HD21 0.09 0.05 0.07 -0.04 7.03 7.19 1p3gH1 ASN 1460 HD22 0.08 0.10 -0.01 -0.04 7.74 7.87 1p3gH1 SER 1461 H 0.09 0.56 -0.19 -0.55 8.46 8.37 1p3gH1 SER 1461 HA 0.06 -0.01 0.43 -0.75 4.49 4.22 1p3gH1 SER 1461 HB2 0.09 0.14 0.16 -0.04 3.95 4.29 1p3gH1 SER 1461 HB3 0.07 -0.05 0.06 -0.04 3.93 3.96 1p3gH1 PHE 1462 H 0.21 0.52 -0.18 -0.55 8.34 8.34 1p3gH1 PHE 1462 HA -0.00 -0.01 0.43 -0.75 4.62 4.28 1p3gH1 PHE 1462 HB2 0.00 0.01 0.14 -0.04 3.15 3.26 1p3gH1 PHE 1462 HB3 -0.01 0.21 0.28 -0.04 3.06 3.51 1p3gH1 PHE 1462 HD2 -0.02 0.00 0.01 -0.04 7.28 7.24 1p3gH1 PHE 1462 HE2 -0.02 0.01 -0.03 -0.04 7.38 7.30 1p3gH1 PHE 1462 HZ -0.02 0.01 -0.03 -0.04 7.32 7.24 1p3gH1 VAL 1463 H 0.01 0.60 -0.01 -0.55 8.24 8.29 1p3gH1 VAL 1463 HA -0.51 0.01 0.40 -0.75 4.13 3.27 1p3gH1 VAL 1463 HB -0.37 0.04 0.13 -0.04 2.12 1.89 1p3gH1 VAL 1463 HG13 -1.10 -0.01 -0.08 -0.04 0.97 -0.26 1p3gH1 VAL 1463 HG23 -0.11 0.02 0.01 -0.04 0.95 0.83 1p3gH1 ASN 1464 H -0.05 0.57 -0.12 -0.55 8.53 8.38 1p3gH1 ASN 1464 HA 0.02 -0.00 0.45 -0.75 4.76 4.48 1p3gH1 ASN 1464 HB2 0.04 0.10 0.17 -0.04 2.88 3.16 1p3gH1 ASN 1464 HB3 0.07 -0.03 0.01 -0.04 2.79 2.79 1p3gH1 ASN 1464 HD21 0.14 -0.10 -0.02 -0.04 7.03 7.01 1p3gH1 ASN 1464 HD22 0.09 0.02 -0.10 -0.04 7.74 7.71 1p3gH1 ASP 1465 H -0.04 0.74 -0.05 -0.55 8.40 8.50 1p3gH1 ASP 1465 HA 0.00 -0.01 0.41 -0.75 4.63 4.27 1p3gH1 ASP 1465 HB2 0.02 0.02 0.13 -0.04 2.71 2.84 1p3gH1 ASP 1465 HB3 -0.04 0.09 0.23 -0.04 2.70 2.95 1p3gH1 VAL 1466 H -0.30 0.67 0.04 -0.55 8.24 8.10 1p3gH1 VAL 1466 HA -0.13 -0.01 0.30 -0.75 4.13 3.54 1p3gH1 VAL 1466 HB -0.37 0.06 0.11 -0.04 2.12 1.87 1p3gH1 VAL 1466 HG13 -0.14 -0.02 -0.07 -0.04 0.97 0.71 1p3gH1 VAL 1466 HG23 -0.63 0.06 0.06 -0.04 0.95 0.39 1p3gH1 PHE 1467 H -0.02 0.63 -0.21 -0.55 8.34 8.19 1p3gH1 PHE 1467 HA -0.11 -0.04 0.38 -0.75 4.62 4.10 1p3gH1 PHE 1467 HB2 -0.14 0.05 0.15 -0.04 3.15 3.16 1p3gH1 PHE 1467 HB3 -0.07 0.12 0.20 -0.04 3.06 3.28 1p3gH1 PHE 1467 HD2 -0.03 0.02 -0.05 -0.04 7.28 7.18 1p3gH1 PHE 1467 HE2 -0.01 -0.00 -0.03 -0.04 7.38 7.30 1p3gH1 PHE 1467 HZ -0.01 0.00 -0.03 -0.04 7.32 7.25 1p3gH1 GLU 1468 H 0.09 0.72 -0.06 -0.55 8.60 8.80 1p3gH1 GLU 1468 HA -0.10 -0.05 0.42 -0.75 4.29 3.82 1p3gH1 GLU 1468 HB2 0.03 0.19 0.24 -0.04 2.09 2.50 1p3gH1 GLU 1468 HB3 -0.00 -0.06 0.01 -0.04 1.99 1.89 1p3gH1 GLU 1468 HG2 0.06 -0.05 0.04 -0.04 2.34 2.35 1p3gH1 GLU 1468 HG3 0.18 -0.03 0.06 -0.04 2.34 2.51 1p3gH1 ARG 1469 H -0.06 0.65 -0.05 -0.55 8.46 8.45 1p3gH1 ARG 1469 HA -0.05 -0.00 0.40 -0.75 4.34 3.93 1p3gH1 ARG 1469 HB2 -0.06 0.06 0.13 -0.04 1.90 1.99 1p3gH1 ARG 1469 HB3 -0.04 -0.02 0.01 -0.04 1.80 1.71 1p3gH1 ARG 1469 HG2 -0.02 -0.06 0.01 -0.04 1.67 1.55 1p3gH1 ARG 1469 HG3 -0.03 0.20 -0.07 -0.04 1.67 1.72 1p3gH1 ARG 1469 HD2 -0.02 0.02 -0.03 -0.04 3.22 3.15 1p3gH1 ARG 1469 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1p3gH1 ILE 1470 H -0.12 0.72 -0.06 -0.55 8.25 8.24 1p3gH1 ILE 1470 HA -0.09 0.03 0.45 -0.75 4.18 3.83 1p3gH1 ILE 1470 HB -0.15 0.10 0.15 -0.04 1.89 1.95 1p3gH1 ILE 1470 HG12 -0.06 -0.02 -0.08 -0.04 1.49 1.30 1p3gH1 ILE 1470 HG13 -0.08 0.03 0.02 -0.04 1.21 1.14 1p3gH1 ILE 1470 HG23 -0.10 -0.02 -0.11 -0.04 0.93 0.66 1p3gH1 ILE 1470 HD13 -0.06 -0.02 -0.06 -0.04 0.88 0.70 1p3gH1 ALA 1471 H -0.34 0.77 0.02 -0.55 8.40 8.30 1p3gH1 ALA 1471 HA -0.24 -0.04 0.34 -0.75 4.34 3.65 1p3gH1 ALA 1471 HB3 -0.53 0.00 0.10 -0.04 1.41 0.94 1p3gH1 GLY 1472 H -0.14 0.69 -0.15 -0.55 8.43 8.28 1p3gH1 GLY 1472 HA2 -0.08 -0.04 0.38 -0.51 4.01 3.77 1p3gH1 GLY 1472 HA3 -0.07 0.11 0.32 -0.51 4.01 3.86 1p3gH1 GLU 1473 H -0.08 0.57 -0.11 -0.55 8.60 8.43 1p3gH1 GLU 1473 HA -0.05 -0.01 0.48 -0.75 4.29 3.95 1p3gH1 GLU 1473 HB2 -0.04 0.09 0.17 -0.04 2.09 2.27 1p3gH1 GLU 1473 HB3 -0.05 0.08 0.17 -0.04 1.99 2.15 1p3gH1 GLU 1473 HG2 -0.01 0.07 0.04 -0.04 2.34 2.40 1p3gH1 GLU 1473 HG3 -0.02 -0.07 -0.12 -0.04 2.34 2.09 1p3gH1 ALA 1474 H -0.09 0.59 -0.12 -0.55 8.40 8.23 1p3gH1 ALA 1474 HA -0.06 -0.02 0.38 -0.75 4.34 3.89 1p3gH1 ALA 1474 HB3 -0.08 0.02 -0.00 -0.04 1.41 1.31 1p3gH1 SER 1475 H -0.08 0.57 -0.24 -0.55 8.46 8.16 1p3gH1 SER 1475 HA -0.05 -0.03 0.39 -0.75 4.49 4.05 1p3gH1 SER 1475 HB2 -0.05 0.04 0.12 -0.04 3.95 4.02 1p3gH1 SER 1475 HB3 -0.04 0.14 0.21 -0.04 3.93 4.20 1p3gH1 ARG 1476 H -0.12 0.57 0.04 -0.55 8.46 8.40 1p3gH1 ARG 1476 HA -0.36 -0.04 0.38 -0.75 4.34 3.56 1p3gH1 ARG 1476 HB2 -0.21 0.12 0.22 -0.04 1.90 1.99 1p3gH1 ARG 1476 HB3 -0.80 -0.05 0.01 -0.04 1.80 0.92 1p3gH1 ARG 1476 HG2 -0.17 -0.05 0.04 -0.04 1.67 1.46 1p3gH1 ARG 1476 HG3 -0.13 0.04 0.10 -0.04 1.67 1.63 1p3gH1 ARG 1476 HD2 -0.02 0.01 0.02 -0.04 3.22 3.18 1p3gH1 ARG 1476 HD3 0.04 -0.03 -0.00 -0.04 3.22 3.18 1p3gH1 LEU 1477 H -0.17 0.85 -0.09 -0.55 8.37 8.42 1p3gH1 LEU 1477 HA -0.02 -0.04 0.33 -0.75 4.35 3.86 1p3gH1 LEU 1477 HB2 -0.06 0.12 0.21 -0.04 1.64 1.87 1p3gH1 LEU 1477 HB3 -0.02 -0.09 -0.02 -0.04 1.64 1.47 1p3gH1 LEU 1477 HG 0.00 0.07 -0.02 -0.04 1.64 1.65 1p3gH1 LEU 1477 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1p3gH1 LEU 1477 HD23 0.08 -0.02 -0.01 -0.04 0.89 0.91 1p3gH1 ALA 1478 H -0.11 0.60 -0.16 -0.55 8.40 8.20 1p3gH1 ALA 1478 HA -0.06 -0.05 0.36 -0.75 4.34 3.84 1p3gH1 ALA 1478 HB3 -0.14 0.01 -0.01 -0.04 1.41 1.23 1p3gH1 HIS 1479 H -0.10 0.57 0.02 -0.55 8.41 8.35 1p3gH1 HIS 1479 HA -0.03 -0.01 0.42 -0.75 4.63 4.26 1p3gH1 HIS 1479 HB2 -0.21 0.08 0.15 -0.04 3.26 3.25 1p3gH1 HIS 1479 HB3 -0.04 -0.05 -0.01 -0.04 3.20 3.05 1p3gH1 HIS 1479 HD2 -0.11 0.04 -0.15 -0.04 6.97 6.71 1p3gH1 HIS 1479 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.64 1p3gH1 TYR 1480 H -0.14 0.80 -0.10 -0.55 8.29 8.31 1p3gH1 TYR 1480 HA 0.04 -0.04 0.39 -0.75 4.56 4.20 1p3gH1 TYR 1480 HB2 0.02 0.15 0.12 -0.04 3.06 3.30 1p3gH1 TYR 1480 HB3 0.01 -0.08 0.03 -0.04 2.98 2.90 1p3gH1 TYR 1480 HD2 0.02 -0.02 -0.05 -0.04 7.15 7.05 1p3gH1 TYR 1480 HE2 0.00 -0.03 -0.04 -0.04 6.85 6.74 1p3gH1 ASN 1481 H 0.09 0.44 -0.28 -0.55 8.53 8.23 1p3gH1 ASN 1481 HA 0.06 0.10 0.71 -0.75 4.76 4.88 1p3gH1 ASN 1481 HB2 0.02 0.06 0.12 -0.04 2.88 3.03 1p3gH1 ASN 1481 HB3 0.02 -0.08 0.17 -0.04 2.79 2.86 1p3gH1 ASN 1481 HD21 0.09 -0.12 0.01 -0.04 7.03 6.96 1p3gH1 ASN 1481 HD22 0.06 0.44 0.10 -0.04 7.74 8.30 1p3gH1 LYS 1482 H 0.06 0.58 -0.47 -0.55 8.42 8.05 1p3gH1 LYS 1482 HA 0.02 0.02 0.34 -0.75 4.32 3.94 1p3gH1 LYS 1482 HB2 0.02 0.04 -0.25 -0.04 1.87 1.64 1p3gH1 LYS 1482 HB3 0.01 -0.09 0.20 -0.04 1.79 1.88 1p3gH1 LYS 1482 HG2 0.04 -0.06 0.05 -0.04 1.46 1.44 1p3gH1 LYS 1482 HG3 0.05 0.16 0.04 -0.04 1.46 1.68 1p3gH1 LYS 1482 HD2 0.02 -0.06 0.00 -0.04 1.69 1.61 1p3gH1 LYS 1482 HD3 0.03 -0.04 0.01 -0.04 1.68 1.64 1p3gH1 LYS 1482 HE2 0.04 0.13 0.01 -0.04 2.99 3.13 1p3gH1 LYS 1482 HE3 0.03 0.02 -0.15 -0.04 2.99 2.84 1p3gH1 ARG 1483 H -0.06 0.51 -0.19 -0.55 8.46 8.17 1p3gH1 ARG 1483 HA -0.04 0.15 0.95 -0.75 4.34 4.65 1p3gH1 ARG 1483 HB2 -0.06 0.00 0.04 -0.04 1.90 1.84 1p3gH1 ARG 1483 HB3 -0.05 -0.18 0.09 -0.04 1.80 1.62 1p3gH1 ARG 1483 HG2 -0.01 0.23 -0.16 -0.04 1.67 1.69 1p3gH1 ARG 1483 HG3 -0.02 -0.11 0.01 -0.04 1.67 1.51 1p3gH1 ARG 1483 HD2 -0.02 -0.14 0.06 -0.04 3.22 3.08 1p3gH1 ARG 1483 HD3 -0.02 0.17 0.04 -0.04 3.22 3.37 1p3gH1 SER 1484 H -0.05 0.13 0.14 -0.55 8.46 8.14 1p3gH1 SER 1484 HA -0.11 0.18 0.62 -0.75 4.49 4.43 1p3gH1 SER 1484 HB2 -0.03 -0.02 0.02 -0.04 3.95 3.87 1p3gH1 SER 1484 HB3 -0.04 0.00 0.10 -0.04 3.93 3.95 1p3gH1 THR 1485 H -0.06 0.07 -0.09 -0.55 8.28 7.66 1p3gH1 THR 1485 HA -0.05 0.26 1.08 -0.75 4.39 4.93 1p3gH1 THR 1485 HB -0.03 -0.04 0.01 -0.04 4.32 4.22 1p3gH1 THR 1485 HG23 -0.02 -0.00 -0.25 -0.04 1.22 0.91 1p3gH1 ILE 1486 H -0.04 0.22 0.11 -0.55 8.25 8.00 1p3gH1 ILE 1486 HA -0.05 0.12 0.80 -0.75 4.18 4.29 1p3gH1 ILE 1486 HB -0.04 -0.00 0.14 -0.04 1.89 1.95 1p3gH1 ILE 1486 HG12 -0.07 0.10 -0.15 -0.04 1.49 1.32 1p3gH1 ILE 1486 HG13 -0.07 -0.00 -0.18 -0.04 1.21 0.92 1p3gH1 ILE 1486 HG23 -0.05 -0.01 -0.17 -0.04 0.93 0.65 1p3gH1 ILE 1486 HD13 -0.06 -0.01 -0.13 -0.04 0.88 0.64 1p3gH1 THR 1487 H -0.03 0.09 0.12 -0.55 8.28 7.91 1p3gH1 THR 1487 HA -0.01 0.35 0.93 -0.75 4.39 4.90 1p3gH1 THR 1487 HB -0.00 -0.04 0.20 -0.04 4.32 4.43 1p3gH1 THR 1487 HG23 -0.01 0.08 -0.18 -0.04 1.22 1.07 1p3gH1 SER 1488 H -0.00 0.24 0.16 -0.55 8.46 8.31 1p3gH1 SER 1488 HA -0.02 0.13 0.40 -0.75 4.49 4.25 1p3gH1 SER 1488 HB2 0.00 0.03 0.16 -0.04 3.95 4.10 1p3gH1 SER 1488 HB3 0.00 0.05 -0.02 -0.04 3.93 3.92 1p3gH1 ARG 1489 H -0.01 0.06 -0.17 -0.55 8.46 7.79 1p3gH1 ARG 1489 HA -0.00 0.12 0.38 -0.75 4.34 4.08 1p3gH1 ARG 1489 HB2 -0.00 0.04 0.10 -0.04 1.90 2.00 1p3gH1 ARG 1489 HB3 -0.01 -0.10 0.09 -0.04 1.80 1.75 1p3gH1 ARG 1489 HG2 -0.00 0.06 -0.03 -0.04 1.67 1.66 1p3gH1 ARG 1489 HG3 -0.00 0.00 -0.14 -0.04 1.67 1.49 1p3gH1 ARG 1489 HD2 0.00 -0.02 0.03 -0.04 3.22 3.19 1p3gH1 ARG 1489 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 1p3gH1 GLU 1490 H -0.02 0.02 -0.20 -0.55 8.60 7.86 1p3gH1 GLU 1490 HA -0.02 0.06 0.35 -0.75 4.29 3.92 1p3gH1 GLU 1490 HB2 -0.04 0.05 0.14 -0.04 2.09 2.20 1p3gH1 GLU 1490 HB3 -0.05 0.04 0.04 -0.04 1.99 1.98 1p3gH1 GLU 1490 HG2 -0.05 0.13 0.10 -0.04 2.34 2.49 1p3gH1 GLU 1490 HG3 -0.03 0.04 0.03 -0.04 2.34 2.34 1p3gH1 ILE 1491 H -0.03 0.28 -0.36 -0.55 8.25 7.60 1p3gH1 ILE 1491 HA -0.05 0.07 0.42 -0.75 4.18 3.87 1p3gH1 ILE 1491 HB -0.03 0.05 0.11 -0.04 1.89 1.98 1p3gH1 ILE 1491 HG12 -0.04 0.16 -0.07 -0.04 1.49 1.50 1p3gH1 ILE 1491 HG13 -0.03 -0.02 -0.09 -0.04 1.21 1.03 1p3gH1 ILE 1491 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.74 1p3gH1 ILE 1491 HD13 -0.08 -0.00 -0.10 -0.04 0.88 0.66 1p3gH1 GLN 1492 H -0.01 0.58 -0.12 -0.55 8.47 8.37 1p3gH1 GLN 1492 HA -0.01 0.04 0.42 -0.75 4.36 4.06 1p3gH1 GLN 1492 HB2 -0.00 0.04 0.14 -0.04 2.15 2.29 1p3gH1 GLN 1492 HB3 -0.00 0.09 0.21 -0.04 2.02 2.27 1p3gH1 GLN 1492 HG2 0.00 -0.02 -0.17 -0.04 2.40 2.17 1p3gH1 GLN 1492 HG3 0.00 -0.02 0.05 -0.04 2.39 2.38 1p3gH1 GLN 1492 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1p3gH1 GLN 1492 HE22 0.00 0.01 -0.01 -0.04 7.69 7.64 1p3gH1 THR 1493 H -0.01 0.52 0.00 -0.55 8.28 8.25 1p3gH1 THR 1493 HA 0.00 0.03 0.41 -0.75 4.39 4.07 1p3gH1 THR 1493 HB -0.00 0.05 0.07 -0.04 4.32 4.40 1p3gH1 THR 1493 HG23 0.01 0.00 -0.09 -0.04 1.22 1.11 1p3gH1 ALA 1494 H -0.02 0.51 -0.27 -0.55 8.40 8.07 1p3gH1 ALA 1494 HA -0.02 -0.02 0.33 -0.75 4.34 3.88 1p3gH1 ALA 1494 HB3 -0.05 0.05 0.14 -0.04 1.41 1.52 1p3gH1 VAL 1495 H -0.02 0.48 -0.32 -0.55 8.24 7.83 1p3gH1 VAL 1495 HA -0.02 -0.06 0.38 -0.75 4.13 3.68 1p3gH1 VAL 1495 HB -0.01 0.18 0.18 -0.04 2.12 2.44 1p3gH1 VAL 1495 HG13 0.01 -0.04 -0.12 -0.04 0.97 0.77 1p3gH1 VAL 1495 HG23 -0.02 0.06 0.02 -0.04 0.95 0.97 1p3gH1 ARG 1496 H -0.00 0.44 -0.11 -0.55 8.46 8.24 1p3gH1 ARG 1496 HA 0.01 -0.03 0.37 -0.75 4.34 3.94 1p3gH1 ARG 1496 HB2 0.01 0.06 0.20 -0.04 1.90 2.13 1p3gH1 ARG 1496 HB3 0.01 -0.05 0.01 -0.04 1.80 1.72 1p3gH1 ARG 1496 HG2 0.01 -0.03 -0.02 -0.04 1.67 1.59 1p3gH1 ARG 1496 HG3 0.00 0.04 -0.05 -0.04 1.67 1.63 1p3gH1 ARG 1496 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 1p3gH1 ARG 1496 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.15 1p3gH1 LEU 1497 H 0.00 0.62 -0.08 -0.55 8.37 8.36 1p3gH1 LEU 1497 HA 0.01 -0.02 0.39 -0.75 4.35 3.98 1p3gH1 LEU 1497 HB2 0.00 0.11 0.12 -0.04 1.64 1.84 1p3gH1 LEU 1497 HB3 0.01 -0.07 0.02 -0.04 1.64 1.56 1p3gH1 LEU 1497 HG 0.01 0.12 0.01 -0.04 1.64 1.74 1p3gH1 LEU 1497 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.83 1p3gH1 LEU 1497 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 1p3gH1 LEU 1498 H -0.00 0.45 -0.14 -0.55 8.37 8.12 1p3gH1 LEU 1498 HA 0.00 0.09 0.67 -0.75 4.35 4.36 1p3gH1 LEU 1498 HB2 -0.02 0.01 0.09 -0.04 1.64 1.69 1p3gH1 LEU 1498 HB3 -0.01 -0.11 -0.07 -0.04 1.64 1.41 1p3gH1 LEU 1498 HG -0.02 0.10 0.00 -0.04 1.64 1.69 1p3gH1 LEU 1498 HD13 -0.04 0.03 -0.28 -0.04 0.93 0.59 1p3gH1 LEU 1498 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 1p3gH1 LEU 1499 H 0.00 0.57 0.06 -0.55 8.37 8.46 1p3gH1 LEU 1499 HA 0.01 0.14 0.72 -0.75 4.35 4.47 1p3gH1 LEU 1499 HB2 0.02 -0.00 -0.01 -0.04 1.64 1.60 1p3gH1 LEU 1499 HB3 0.02 -0.08 -0.01 -0.04 1.64 1.53 1p3gH1 LEU 1499 HG 0.00 0.08 0.05 -0.04 1.64 1.73 1p3gH1 LEU 1499 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 1p3gH1 LEU 1499 HD23 0.01 -0.03 -0.22 -0.04 0.89 0.62 1p3gH1 PRO 1500 HA 0.01 0.13 0.62 -0.51 4.44 4.69 1p3gH1 PRO 1500 HB2 0.00 -0.10 0.12 -0.04 2.28 2.26 1p3gH1 PRO 1500 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1p3gH1 PRO 1500 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 1p3gH1 PRO 1500 HG3 0.01 0.13 0.06 -0.04 2.03 2.18 1p3gH1 PRO 1500 HD2 0.02 0.02 0.22 -0.04 3.68 3.90 1p3gH1 PRO 1500 HD3 0.02 0.37 0.24 -0.04 3.65 4.24 1p3gH1 GLY 1501 H 0.01 0.21 0.17 -0.55 8.43 8.27 1p3gH1 GLY 1501 HA2 0.02 0.13 0.37 -0.51 4.01 4.02 1p3gH1 GLY 1501 HA3 0.01 0.00 0.40 -0.51 4.01 3.91 1p3gH1 GLU 1502 H 0.01 0.12 0.06 -0.55 8.60 8.24 1p3gH1 GLU 1502 HA 0.08 0.05 0.42 -0.75 4.29 4.09 1p3gH1 GLU 1502 HB2 0.01 0.00 0.15 -0.04 2.09 2.21 1p3gH1 GLU 1502 HB3 -0.05 0.03 0.05 -0.04 1.99 1.98 1p3gH1 GLU 1502 HG2 0.00 0.04 0.02 -0.04 2.34 2.35 1p3gH1 GLU 1502 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 1p3gH1 LEU 1503 H -0.02 0.25 -0.08 -0.55 8.37 7.98 1p3gH1 LEU 1503 HA -0.09 0.01 0.43 -0.75 4.35 3.95 1p3gH1 LEU 1503 HB2 -0.02 -0.04 0.15 -0.04 1.64 1.70 1p3gH1 LEU 1503 HB3 0.01 0.08 0.03 -0.04 1.64 1.72 1p3gH1 LEU 1503 HG 0.02 -0.00 -0.00 -0.04 1.64 1.61 1p3gH1 LEU 1503 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.87 1p3gH1 LEU 1503 HD23 0.02 0.00 0.04 -0.04 0.89 0.91 1p3gH1 ALA 1504 H 0.02 0.55 -0.40 -0.55 8.40 8.03 1p3gH1 ALA 1504 HA 0.03 -0.01 0.28 -0.75 4.34 3.89 1p3gH1 ALA 1504 HB3 0.02 0.08 -0.15 -0.04 1.41 1.32 1p3gH1 LYS 1505 H 0.08 0.48 -0.15 -0.55 8.42 8.28 1p3gH1 LYS 1505 HA 0.05 0.02 0.38 -0.75 4.32 4.01 1p3gH1 LYS 1505 HB2 0.08 0.01 0.09 -0.04 1.87 2.00 1p3gH1 LYS 1505 HB3 0.23 0.16 0.23 -0.04 1.79 2.38 1p3gH1 LYS 1505 HG2 -0.04 -0.02 -0.26 -0.04 1.46 1.10 1p3gH1 LYS 1505 HG3 0.01 -0.02 -0.00 -0.04 1.46 1.41 1p3gH1 LYS 1505 HD2 0.05 -0.02 -0.00 -0.04 1.69 1.68 1p3gH1 LYS 1505 HD3 0.21 0.01 0.05 -0.04 1.68 1.91 1p3gH1 LYS 1505 HE2 -0.38 -0.01 -0.06 -0.04 2.99 2.50 1p3gH1 LYS 1505 HE3 -0.08 -0.00 -0.03 -0.04 2.99 2.84 1p3gH1 HIS 1506 H 0.37 0.49 -0.10 -0.55 8.41 8.62 1p3gH1 HIS 1506 HA 0.01 -0.00 0.42 -0.75 4.63 4.30 1p3gH1 HIS 1506 HB2 0.01 0.12 0.13 -0.04 3.26 3.49 1p3gH1 HIS 1506 HB3 0.01 -0.05 0.04 -0.04 3.20 3.16 1p3gH1 HIS 1506 HD2 0.00 -0.00 0.01 -0.04 6.97 6.94 1p3gH1 HIS 1506 HE1 0.00 -0.04 0.02 -0.04 7.75 7.69 1p3gH1 ALA 1507 H 0.10 0.64 -0.09 -0.55 8.40 8.50 1p3gH1 ALA 1507 HA 0.05 -0.02 0.43 -0.75 4.34 4.04 1p3gH1 ALA 1507 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 1p3gH1 VAL 1508 H 0.04 0.64 -0.31 -0.55 8.24 8.06 1p3gH1 VAL 1508 HA 0.01 -0.01 0.43 -0.75 4.13 3.81 1p3gH1 VAL 1508 HB 0.02 0.26 0.19 -0.04 2.12 2.54 1p3gH1 VAL 1508 HG13 0.00 -0.04 -0.12 -0.04 0.97 0.78 1p3gH1 VAL 1508 HG23 0.01 0.00 0.00 -0.04 0.95 0.93 1p3gH1 SER 1509 H 0.01 0.37 -0.12 -0.55 8.46 8.17 1p3gH1 SER 1509 HA -0.01 0.03 0.49 -0.75 4.49 4.25 1p3gH1 SER 1509 HB2 -0.04 -0.04 0.06 -0.04 3.95 3.89 1p3gH1 SER 1509 HB3 -0.05 0.07 0.13 -0.04 3.93 4.04 1p3gH1 GLU 1510 H 0.02 0.71 0.09 -0.55 8.60 8.87 1p3gH1 GLU 1510 HA 0.01 -0.02 0.37 -0.75 4.29 3.90 1p3gH1 GLU 1510 HB2 0.03 0.10 0.14 -0.04 2.09 2.31 1p3gH1 GLU 1510 HB3 0.02 -0.04 0.01 -0.04 1.99 1.94 1p3gH1 GLU 1510 HG2 0.05 0.21 0.10 -0.04 2.34 2.65 1p3gH1 GLU 1510 HG3 0.05 -0.04 -0.01 -0.04 2.34 2.30 1p3gH1 GLY 1511 H 0.01 0.50 -0.41 -0.55 8.43 7.99 1p3gH1 GLY 1511 HA2 0.00 -0.03 0.35 -0.51 4.01 3.83 1p3gH1 GLY 1511 HA3 0.00 0.08 0.28 -0.51 4.01 3.87 1p3gH1 THR 1512 H 0.00 0.68 0.02 -0.55 8.28 8.44 1p3gH1 THR 1512 HA 0.01 -0.06 0.39 -0.75 4.39 3.97 1p3gH1 THR 1512 HB 0.00 0.07 0.21 -0.04 4.32 4.56 1p3gH1 THR 1512 HG23 0.01 -0.03 -0.05 -0.04 1.22 1.11 1p3gH1 LYS 1513 H 0.01 0.85 -0.15 -0.55 8.42 8.57 1p3gH1 LYS 1513 HA 0.01 -0.04 0.39 -0.75 4.32 3.93 1p3gH1 LYS 1513 HB2 0.01 -0.02 0.06 -0.04 1.87 1.87 1p3gH1 LYS 1513 HB3 0.01 0.17 0.18 -0.04 1.79 2.11 1p3gH1 LYS 1513 HG2 0.02 0.01 -0.19 -0.04 1.46 1.26 1p3gH1 LYS 1513 HG3 0.02 -0.07 -0.03 -0.04 1.46 1.33 1p3gH1 LYS 1513 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 1p3gH1 LYS 1513 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.61 1p3gH1 LYS 1513 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1p3gH1 LYS 1513 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1p3gH1 ALA 1514 H 0.01 0.64 0.02 -0.55 8.40 8.53 1p3gH1 ALA 1514 HA 0.03 -0.03 0.39 -0.75 4.34 3.98 1p3gH1 ALA 1514 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1p3gH1 VAL 1515 H 0.02 0.52 -0.18 -0.55 8.24 8.05 1p3gH1 VAL 1515 HA 0.07 0.01 0.47 -0.75 4.13 3.93 1p3gH1 VAL 1515 HB 0.03 0.12 0.14 -0.04 2.12 2.37 1p3gH1 VAL 1515 HG13 0.07 -0.02 -0.10 -0.04 0.97 0.87 1p3gH1 VAL 1515 HG23 -0.01 -0.02 0.02 -0.04 0.95 0.90 1p3gH1 THR 1516 H 0.04 0.58 -0.07 -0.55 8.28 8.28 1p3gH1 THR 1516 HA 0.04 -0.02 0.41 -0.75 4.39 4.07 1p3gH1 THR 1516 HB 0.03 0.17 0.27 -0.04 4.32 4.74 1p3gH1 THR 1516 HG23 0.02 -0.02 -0.14 -0.04 1.22 1.04 1p3gH1 LYS 1517 H 0.05 0.65 0.07 -0.55 8.42 8.63 1p3gH1 LYS 1517 HA 0.03 -0.00 0.29 -0.75 4.32 3.89 1p3gH1 LYS 1517 HB2 0.04 0.02 0.08 -0.04 1.87 1.97 1p3gH1 LYS 1517 HB3 0.07 0.04 0.05 -0.04 1.79 1.90 1p3gH1 LYS 1517 HG2 0.05 0.01 -0.11 -0.04 1.46 1.37 1p3gH1 LYS 1517 HG3 0.03 -0.01 0.04 -0.04 1.46 1.47 1p3gH1 LYS 1517 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.63 1p3gH1 LYS 1517 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.63 1p3gH1 LYS 1517 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 1p3gH1 LYS 1517 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.93 1p3gH1 TYR 1518 H 0.18 0.47 -0.38 -0.55 8.29 8.01 1p3gH1 TYR 1518 HA 0.01 -0.03 0.37 -0.75 4.56 4.16 1p3gH1 TYR 1518 HB2 0.01 -0.02 0.13 -0.04 3.06 3.14 1p3gH1 TYR 1518 HB3 0.01 0.14 0.21 -0.04 2.98 3.29 1p3gH1 TYR 1518 HD2 0.01 0.01 -0.00 -0.04 7.15 7.12 1p3gH1 TYR 1518 HE2 0.01 -0.04 -0.01 -0.04 6.85 6.76 1p3gH1 THR 1519 H 0.11 0.63 -0.00 -0.55 8.28 8.47 1p3gH1 THR 1519 HA -0.17 -0.02 0.48 -0.75 4.39 3.92 1p3gH1 THR 1519 HB 0.02 0.08 0.13 -0.04 4.32 4.51 1p3gH1 THR 1519 HG23 -0.01 -0.04 0.08 -0.04 1.22 1.20 1p3gH1 SER 1520 H -0.01 0.44 -0.64 -0.55 8.46 7.70 1p3gH1 SER 1520 HA -0.03 0.08 0.83 -0.75 4.49 4.62 1p3gH1 SER 1520 HB2 0.00 0.06 0.12 -0.04 3.95 4.09 1p3gH1 SER 1520 HB3 -0.01 -0.10 0.14 -0.04 3.93 3.93 1p3gH1 ALA 1521 H -0.10 0.31 -0.34 -0.55 8.40 7.72 1p3gH1 ALA 1521 HA -0.03 -0.02 0.60 -0.75 4.34 4.13 1p3gH1 ALA 1521 HB3 -0.04 0.07 -0.01 -0.04 1.41 1.39 1p3gH1 LYS 1522 H -0.03 0.15 0.02 -0.55 8.42 8.00 1p3gH1 LYS 1522 HA -0.05 0.13 0.26 -0.75 4.32 3.91 1p3gH1 LYS 1522 HB2 -0.02 0.01 0.07 -0.04 1.87 1.89 1p3gH1 LYS 1522 HB3 -0.02 0.02 0.06 -0.04 1.79 1.80 1p3gH1 LYS 1522 HG2 -0.02 0.00 0.08 -0.04 1.46 1.48 1p3gH1 LYS 1522 HG3 -0.02 0.02 0.04 -0.04 1.46 1.46 1p3gH1 LYS 1522 HD2 -0.01 0.00 0.03 -0.04 1.69 1.66 1p3gH1 LYS 1522 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 1p3gH1 LYS 1522 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 1p3gH1 LYS 1522 HE3 -0.01 0.00 0.01 -0.04 2.99 2.96