============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 2 1.000 -1.096 2.560 29.811 -99.200 -91.000 TYR 53 0.840 8.774 9.014 16.651 -99.200 -91.000 HIS 61 0.900 20.791 8.586 12.511 -99.200 -91.000 HIS 62 0.900 17.790 10.900 5.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ormE1 PRO 1 HA 0.07 -0.06 0.19 -0.51 4.44 4.13 2ormE1 PRO 1 HB2 0.03 -0.00 -0.04 -0.04 2.28 2.23 2ormE1 PRO 1 HB3 0.03 -0.01 0.04 -0.04 2.02 2.05 2ormE1 PRO 1 HG2 0.02 -0.04 -0.10 -0.04 2.03 1.87 2ormE1 PRO 1 HG3 0.02 -0.02 -0.05 -0.04 2.03 1.93 2ormE1 PRO 1 HD2 0.02 -0.01 -0.12 -0.04 3.68 3.53 2ormE1 PRO 1 HD3 0.02 -0.02 -0.02 -0.04 3.65 3.59 2ormE1 PHE 2 H 0.15 0.18 0.14 -0.55 8.34 8.26 2ormE1 PHE 2 HA 0.00 0.33 1.01 -0.75 4.62 5.21 2ormE1 PHE 2 HB2 0.00 0.04 -0.04 -0.04 3.15 3.12 2ormE1 PHE 2 HB3 0.00 -0.05 0.10 -0.04 3.06 3.07 2ormE1 PHE 2 HD2 0.00 0.02 -0.08 -0.04 7.28 7.18 2ormE1 PHE 2 HE2 0.00 -0.02 -0.12 -0.04 7.38 7.20 2ormE1 PHE 2 HZ 0.00 -0.03 -0.11 -0.04 7.32 7.14 2ormE1 ILE 3 H -0.47 0.65 0.34 -0.55 8.25 8.22 2ormE1 ILE 3 HA -0.36 0.16 1.02 -0.75 4.18 4.25 2ormE1 ILE 3 HB -0.17 -0.02 0.09 -0.04 1.89 1.75 2ormE1 ILE 3 HG12 -0.07 -0.00 -0.11 -0.04 1.49 1.26 2ormE1 ILE 3 HG13 -0.10 0.11 -0.23 -0.04 1.21 0.95 2ormE1 ILE 3 HG23 -0.13 -0.01 -0.18 -0.04 0.93 0.57 2ormE1 ILE 3 HD13 -0.05 -0.03 -0.32 -0.04 0.88 0.45 2ormE1 ASN 4 H -0.34 0.24 0.15 -0.55 8.53 8.03 2ormE1 ASN 4 HA -0.24 0.26 0.99 -0.75 4.76 5.01 2ormE1 ASN 4 HB2 -0.20 -0.00 -0.04 -0.04 2.88 2.60 2ormE1 ASN 4 HB3 -0.06 -0.01 0.14 -0.04 2.79 2.83 2ormE1 ASN 4 HD21 0.08 -0.02 -0.10 -0.04 7.03 6.95 2ormE1 ASN 4 HD22 0.12 -0.00 -0.05 -0.04 7.74 7.76 2ormE1 ILE 5 H -0.07 0.65 0.34 -0.55 8.25 8.61 2ormE1 ILE 5 HA -0.02 0.18 1.01 -0.75 4.18 4.59 2ormE1 ILE 5 HB -0.03 -0.04 0.12 -0.04 1.89 1.90 2ormE1 ILE 5 HG12 -0.04 0.06 -0.12 -0.04 1.49 1.34 2ormE1 ILE 5 HG13 -0.08 -0.04 -0.28 -0.04 1.21 0.78 2ormE1 ILE 5 HG23 -0.01 -0.00 -0.20 -0.04 0.93 0.68 2ormE1 ILE 5 HD13 -0.03 -0.00 -0.10 -0.04 0.88 0.70 2ormE1 LYS 6 H 0.03 0.23 0.17 -0.55 8.42 8.30 2ormE1 LYS 6 HA 0.05 0.30 1.12 -0.75 4.32 5.03 2ormE1 LYS 6 HB2 0.09 -0.01 0.13 -0.04 1.87 2.03 2ormE1 LYS 6 HB3 0.11 0.01 -0.02 -0.04 1.79 1.84 2ormE1 LYS 6 HG2 0.04 0.01 -0.09 -0.04 1.46 1.38 2ormE1 LYS 6 HG3 0.03 -0.05 -0.29 -0.04 1.46 1.11 2ormE1 LYS 6 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 2ormE1 LYS 6 HD3 0.02 -0.00 -0.05 -0.04 1.68 1.61 2ormE1 LYS 6 HE2 0.04 0.01 -0.08 -0.04 2.99 2.91 2ormE1 LYS 6 HE3 0.02 0.01 -0.04 -0.04 2.99 2.93 2ormE1 LEU 7 H 0.05 0.65 0.37 -0.55 8.37 8.90 2ormE1 LEU 7 HA 0.00 0.15 0.82 -0.75 4.35 4.57 2ormE1 LEU 7 HB2 -0.03 0.02 0.02 -0.04 1.64 1.60 2ormE1 LEU 7 HB3 -0.00 0.05 -0.21 -0.04 1.64 1.43 2ormE1 LEU 7 HG 0.01 0.09 -0.07 -0.04 1.64 1.63 2ormE1 LEU 7 HD13 -0.01 -0.01 -0.36 -0.04 0.93 0.51 2ormE1 LEU 7 HD23 -0.01 -0.01 -0.17 -0.04 0.89 0.66 2ormE1 VAL 8 H -0.11 0.18 0.13 -0.55 8.24 7.89 2ormE1 VAL 8 HA -0.01 0.38 1.00 -0.75 4.13 4.75 2ormE1 VAL 8 HB -0.16 -0.06 0.12 -0.04 2.12 1.98 2ormE1 VAL 8 HG13 -0.03 0.06 -0.04 -0.04 0.97 0.92 2ormE1 VAL 8 HG23 -0.21 0.01 -0.11 -0.04 0.95 0.60 2ormE1 PRO 9 HA -0.02 0.11 0.47 -0.51 4.44 4.49 2ormE1 PRO 9 HB2 -0.00 -0.09 0.04 -0.04 2.28 2.19 2ormE1 PRO 9 HB3 -0.00 0.18 0.12 -0.04 2.02 2.28 2ormE1 PRO 9 HG2 0.01 -0.00 -0.01 -0.04 2.03 1.99 2ormE1 PRO 9 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 2ormE1 PRO 9 HD2 0.01 0.03 0.13 -0.04 3.68 3.81 2ormE1 PRO 9 HD3 0.01 0.15 0.22 -0.04 3.65 3.99 2ormE1 GLU 10 H -0.02 0.32 0.14 -0.55 8.60 8.50 2ormE1 GLU 10 HA -0.03 0.08 0.78 -0.75 4.29 4.37 2ormE1 ASN 11 H -0.02 0.16 0.10 -0.55 8.53 8.22 2ormE1 ASN 11 HA -0.02 0.00 0.35 -0.75 4.76 4.35 2ormE1 GLY 12 H -0.01 0.05 -0.11 -0.55 8.43 7.82 2ormE1 GLY 12 HA2 -0.01 -0.02 0.25 -0.51 4.01 3.72 2ormE1 GLY 12 HA3 -0.01 0.05 0.37 -0.51 4.01 3.91 2ormE1 GLY 13 H -0.01 0.18 -0.22 -0.55 8.43 7.83 2ormE1 GLY 13 HA2 -0.01 0.02 0.52 -0.51 4.01 4.03 2ormE1 GLY 13 HA3 -0.01 0.08 0.24 -0.51 4.01 3.82 2ormE1 PRO 14 HA -0.01 0.04 0.41 -0.51 4.44 4.37 2ormE1 PRO 14 HB2 -0.01 0.03 -0.06 -0.04 2.28 2.20 2ormE1 PRO 14 HB3 -0.01 0.06 0.02 -0.04 2.02 2.05 2ormE1 PRO 14 HG2 -0.00 0.02 0.00 -0.04 2.03 2.01 2ormE1 PRO 14 HG3 -0.01 0.05 -0.04 -0.04 2.03 2.00 2ormE1 PRO 14 HD2 -0.00 0.10 0.38 -0.04 3.68 4.12 2ormE1 PRO 14 HD3 -0.01 0.10 0.00 -0.04 3.65 3.70 2ormE1 THR 15 H -0.01 0.09 0.18 -0.55 8.28 7.99 2ormE1 THR 15 HA -0.00 0.25 0.64 -0.75 4.39 4.52 2ormE1 THR 15 HB -0.00 -0.02 0.20 -0.04 4.32 4.45 2ormE1 THR 15 HG23 -0.00 0.06 0.10 -0.04 1.22 1.34 2ormE1 ASN 16 H -0.00 0.23 0.18 -0.55 8.53 8.40 2ormE1 ASN 16 HA -0.00 0.14 0.43 -0.75 4.76 4.57 2ormE1 ASN 16 HB2 0.00 -0.02 0.13 -0.04 2.88 2.95 2ormE1 ASN 16 HB3 0.00 0.06 0.02 -0.04 2.79 2.83 2ormE1 ASN 16 HD21 0.00 0.05 0.03 -0.04 7.03 7.07 2ormE1 ASN 16 HD22 0.00 0.01 0.03 -0.04 7.74 7.75 2ormE1 GLU 17 H -0.00 0.10 -0.10 -0.55 8.60 8.05 2ormE1 GLU 17 HA -0.00 0.14 0.47 -0.75 4.29 4.14 2ormE1 GLU 17 HB2 -0.00 -0.04 0.08 -0.04 2.09 2.08 2ormE1 GLU 17 HB3 -0.00 0.08 -0.01 -0.04 1.99 2.01 2ormE1 GLU 17 HG2 -0.00 0.07 0.03 -0.04 2.34 2.40 2ormE1 GLU 17 HG3 -0.00 0.05 0.04 -0.04 2.34 2.38 2ormE1 GLN 18 H -0.00 0.04 -0.32 -0.55 8.47 7.64 2ormE1 GLN 18 HA -0.01 0.10 0.46 -0.75 4.36 4.16 2ormE1 GLN 18 HB2 -0.01 0.05 0.15 -0.04 2.15 2.30 2ormE1 GLN 18 HB3 -0.01 0.06 -0.00 -0.04 2.02 2.03 2ormE1 GLN 18 HG2 -0.01 0.08 0.04 -0.04 2.40 2.47 2ormE1 GLN 18 HG3 -0.01 -0.06 0.06 -0.04 2.39 2.34 2ormE1 GLN 18 HE21 -0.01 0.08 0.02 -0.04 6.97 7.02 2ormE1 GLN 18 HE22 -0.01 0.03 0.01 -0.04 7.69 7.68 2ormE1 LYS 19 H -0.00 0.47 -0.19 -0.55 8.42 8.14 2ormE1 LYS 19 HA -0.01 0.03 0.39 -0.75 4.32 3.99 2ormE1 LYS 19 HB2 -0.00 0.12 0.14 -0.04 1.87 2.08 2ormE1 LYS 19 HB3 -0.00 -0.01 0.02 -0.04 1.79 1.75 2ormE1 LYS 19 HG2 -0.00 -0.03 -0.07 -0.04 1.46 1.32 2ormE1 LYS 19 HG3 -0.00 0.22 -0.12 -0.04 1.46 1.52 2ormE1 LYS 19 HD2 0.00 -0.07 -0.07 -0.04 1.69 1.51 2ormE1 LYS 19 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 2ormE1 LYS 19 HE2 0.00 -0.01 -0.11 -0.04 2.99 2.83 2ormE1 LYS 19 HE3 0.00 0.11 -0.27 -0.04 2.99 2.79 2ormE1 GLN 20 H -0.00 0.45 -0.29 -0.55 8.47 8.08 2ormE1 GLN 20 HA -0.00 0.04 0.44 -0.75 4.36 4.08 2ormE1 GLN 20 HB2 -0.00 0.09 0.23 -0.04 2.15 2.43 2ormE1 GLN 20 HB3 -0.00 0.02 -0.02 -0.04 2.02 1.98 2ormE1 GLN 20 HG2 0.00 0.01 0.04 -0.04 2.40 2.40 2ormE1 GLN 20 HG3 -0.00 -0.01 0.02 -0.04 2.39 2.36 2ormE1 GLN 20 HE21 0.00 0.02 0.02 -0.04 6.97 6.96 2ormE1 GLN 20 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 2ormE1 GLN 21 H -0.00 0.38 -0.21 -0.55 8.47 8.09 2ormE1 GLN 21 HA -0.01 0.03 0.43 -0.75 4.36 4.06 2ormE1 GLN 21 HB2 -0.01 0.15 0.15 -0.04 2.15 2.41 2ormE1 GLN 21 HB3 -0.01 -0.03 -0.01 -0.04 2.02 1.94 2ormE1 GLN 21 HG2 -0.00 -0.02 0.03 -0.04 2.40 2.36 2ormE1 GLN 21 HG3 -0.00 0.23 0.09 -0.04 2.39 2.66 2ormE1 GLN 21 HE21 -0.01 0.00 -0.04 -0.04 6.97 6.89 2ormE1 GLN 21 HE22 -0.01 -0.06 -0.17 -0.04 7.69 7.41 2ormE1 LEU 22 H -0.01 0.50 -0.20 -0.55 8.37 8.11 2ormE1 LEU 22 HA -0.01 0.02 0.44 -0.75 4.35 4.05 2ormE1 LEU 22 HB2 -0.01 0.13 0.18 -0.04 1.64 1.89 2ormE1 LEU 22 HB3 -0.01 0.03 -0.03 -0.04 1.64 1.58 2ormE1 LEU 22 HG -0.02 -0.02 -0.04 -0.04 1.64 1.53 2ormE1 LEU 22 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.85 2ormE1 LEU 22 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.75 2ormE1 ILE 23 H -0.01 0.59 -0.15 -0.55 8.25 8.13 2ormE1 ILE 23 HA -0.02 0.01 0.37 -0.75 4.18 3.79 2ormE1 ILE 23 HB -0.00 0.07 0.20 -0.04 1.89 2.12 2ormE1 ILE 23 HG12 -0.01 -0.04 -0.02 -0.04 1.49 1.38 2ormE1 ILE 23 HG13 -0.01 0.12 0.06 -0.04 1.21 1.34 2ormE1 ILE 23 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.76 2ormE1 ILE 23 HD13 -0.00 -0.03 -0.06 -0.04 0.88 0.75 2ormE1 GLU 24 H -0.01 0.68 -0.05 -0.55 8.60 8.68 2ormE1 GLU 24 HA -0.00 0.03 0.43 -0.75 4.29 3.99 2ormE1 GLU 24 HB2 -0.00 0.08 0.14 -0.04 2.09 2.27 2ormE1 GLU 24 HB3 -0.00 0.03 0.10 -0.04 1.99 2.08 2ormE1 GLU 24 HG2 -0.00 -0.03 -0.04 -0.04 2.34 2.22 2ormE1 GLU 24 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.33 2ormE1 GLY 25 H -0.01 0.66 -0.23 -0.55 8.43 8.31 2ormE1 GLY 25 HA2 -0.01 -0.01 0.39 -0.51 4.01 3.87 2ormE1 GLY 25 HA3 -0.01 0.09 0.32 -0.51 4.01 3.90 2ormE1 VAL 26 H -0.02 0.66 -0.09 -0.55 8.24 8.24 2ormE1 VAL 26 HA -0.02 0.01 0.42 -0.75 4.13 3.79 2ormE1 VAL 26 HB -0.03 0.12 0.09 -0.04 2.12 2.26 2ormE1 VAL 26 HG13 -0.04 -0.02 -0.16 -0.04 0.97 0.71 2ormE1 VAL 26 HG23 -0.03 0.01 0.02 -0.04 0.95 0.90 2ormE1 SER 27 H -0.01 0.47 -0.27 -0.55 8.46 8.11 2ormE1 SER 27 HA -0.01 0.02 0.38 -0.75 4.49 4.13 2ormE1 SER 27 HB2 -0.00 0.08 0.16 -0.04 3.95 4.14 2ormE1 SER 27 HB3 -0.00 -0.07 -0.01 -0.04 3.93 3.81 2ormE1 ASP 28 H -0.01 0.65 -0.09 -0.55 8.40 8.41 2ormE1 ASP 28 HA -0.00 -0.00 0.45 -0.75 4.63 4.32 2ormE1 ASP 28 HB2 -0.00 0.14 0.16 -0.04 2.71 2.96 2ormE1 ASP 28 HB3 -0.00 -0.06 0.01 -0.04 2.70 2.61 2ormE1 LEU 29 H -0.01 0.46 -0.33 -0.55 8.37 7.95 2ormE1 LEU 29 HA -0.00 -0.00 0.41 -0.75 4.35 4.00 2ormE1 LEU 29 HB2 -0.01 0.07 0.12 -0.04 1.64 1.78 2ormE1 LEU 29 HB3 -0.01 0.18 0.14 -0.04 1.64 1.91 2ormE1 LEU 29 HG -0.01 -0.03 -0.14 -0.04 1.64 1.42 2ormE1 LEU 29 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.91 2ormE1 LEU 29 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.81 2ormE1 MET 30 H -0.01 0.44 -0.20 -0.55 8.47 8.16 2ormE1 MET 30 HA -0.00 0.01 0.42 -0.75 4.52 4.20 2ormE1 MET 30 HB2 -0.00 0.15 0.07 -0.04 2.15 2.32 2ormE1 MET 30 HB3 0.00 -0.06 -0.02 -0.04 2.03 1.91 2ormE1 MET 30 HG2 -0.01 0.24 0.06 -0.04 2.63 2.88 2ormE1 MET 30 HG3 -0.01 -0.02 -0.06 -0.04 2.56 2.43 2ormE1 MET 30 HE3 -0.01 -0.02 -0.08 -0.04 2.10 1.95 2ormE1 VAL 31 H -0.00 0.44 -0.23 -0.55 8.24 7.89 2ormE1 VAL 31 HA 0.00 0.01 0.40 -0.75 4.13 3.79 2ormE1 VAL 31 HB -0.00 0.13 0.21 -0.04 2.12 2.42 2ormE1 VAL 31 HG13 0.00 0.01 -0.10 -0.04 0.97 0.84 2ormE1 VAL 31 HG23 0.00 0.08 -0.00 -0.04 0.95 0.99 2ormE1 LYS 32 H -0.00 0.64 -0.01 -0.55 8.42 8.50 2ormE1 LYS 32 HA 0.00 0.04 0.42 -0.75 4.32 4.03 2ormE1 LYS 32 HB2 -0.00 0.08 0.17 -0.04 1.87 2.08 2ormE1 LYS 32 HB3 -0.00 -0.02 -0.05 -0.04 1.79 1.68 2ormE1 LYS 32 HG2 -0.00 -0.05 0.01 -0.04 1.46 1.38 2ormE1 LYS 32 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.43 2ormE1 LYS 32 HD2 -0.00 -0.08 0.02 -0.04 1.69 1.59 2ormE1 LYS 32 HD3 -0.00 0.26 0.03 -0.04 1.68 1.93 2ormE1 LYS 32 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2ormE1 LYS 32 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.91 2ormE1 VAL 33 H -0.00 0.60 -0.02 -0.55 8.24 8.27 2ormE1 VAL 33 HA 0.00 0.09 0.62 -0.75 4.13 4.09 2ormE1 VAL 33 HB -0.00 0.03 0.10 -0.04 2.12 2.21 2ormE1 VAL 33 HG13 0.00 -0.02 -0.03 -0.04 0.97 0.88 2ormE1 VAL 33 HG23 -0.00 0.00 0.05 -0.04 0.95 0.96 2ormE1 LEU 34 H 0.00 0.44 -0.02 -0.55 8.37 8.24 2ormE1 LEU 34 HA 0.00 0.21 0.96 -0.75 4.35 4.77 2ormE1 LEU 34 HB2 0.00 0.05 0.05 -0.04 1.64 1.70 2ormE1 LEU 34 HB3 0.01 -0.04 0.11 -0.04 1.64 1.67 2ormE1 LEU 34 HG 0.00 -0.06 -0.11 -0.04 1.64 1.43 2ormE1 LEU 34 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 2ormE1 LEU 34 HD23 0.00 0.03 -0.10 -0.04 0.89 0.79 2ormE1 ASN 35 H 0.00 0.36 -0.10 -0.55 8.53 8.24 2ormE1 ASN 35 HA 0.00 0.18 0.41 -0.75 4.76 4.60 2ormE1 ASN 35 HB2 0.00 -0.02 -0.30 -0.04 2.88 2.52 2ormE1 ASN 35 HB3 0.00 0.11 0.18 -0.04 2.79 3.04 2ormE1 ASN 35 HD21 0.00 -0.07 0.03 -0.04 7.03 6.96 2ormE1 ASN 35 HD22 0.00 0.01 0.06 -0.04 7.74 7.77 2ormE1 LYS 36 H 0.00 0.16 -0.16 -0.55 8.42 7.88 2ormE1 LYS 36 HA 0.01 0.11 0.44 -0.75 4.32 4.12 2ormE1 LYS 36 HB2 0.01 -0.07 -0.29 -0.04 1.87 1.47 2ormE1 LYS 36 HB3 0.01 0.03 -0.10 -0.04 1.79 1.69 2ormE1 LYS 36 HG2 0.01 0.03 -0.16 -0.04 1.46 1.29 2ormE1 LYS 36 HG3 0.01 -0.03 -0.09 -0.04 1.46 1.31 2ormE1 LYS 36 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2ormE1 LYS 36 HD3 0.01 0.08 -0.11 -0.04 1.68 1.61 2ormE1 LYS 36 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 2ormE1 LYS 36 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 2ormE1 ASN 37 H 0.01 0.16 0.11 -0.55 8.53 8.26 2ormE1 ASN 37 HA 0.01 0.11 0.64 -0.75 4.76 4.76 2ormE1 ASN 37 HB2 0.01 0.09 0.10 -0.04 2.88 3.03 2ormE1 ASN 37 HB3 0.01 -0.02 0.13 -0.04 2.79 2.87 2ormE1 ASN 37 HD21 0.00 0.00 0.00 -0.04 7.03 7.00 2ormE1 ASN 37 HD22 0.01 0.05 0.01 -0.04 7.74 7.77 2ormE1 LYS 38 H 0.00 0.19 0.13 -0.55 8.42 8.19 2ormE1 LYS 38 HA 0.01 0.11 0.27 -0.75 4.32 3.95 2ormE1 LYS 38 HB2 0.00 0.02 0.15 -0.04 1.87 2.00 2ormE1 LYS 38 HB3 0.00 0.00 0.02 -0.04 1.79 1.77 2ormE1 LYS 38 HG2 0.00 0.02 -0.04 -0.04 1.46 1.40 2ormE1 LYS 38 HG3 0.00 0.04 -0.04 -0.04 1.46 1.43 2ormE1 LYS 38 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 2ormE1 LYS 38 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 2ormE1 LYS 38 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 2ormE1 LYS 38 HE3 -0.00 0.00 -0.10 -0.04 2.99 2.85 2ormE1 ALA 39 H 0.01 0.05 -0.15 -0.55 8.40 7.75 2ormE1 ALA 39 HA 0.01 0.07 0.30 -0.75 4.34 3.97 2ormE1 ALA 39 HB3 0.01 -0.00 0.04 -0.04 1.41 1.42 2ormE1 SER 40 H 0.01 0.28 -0.49 -0.55 8.46 7.72 2ormE1 SER 40 HA 0.02 0.16 0.76 -0.75 4.49 4.67 2ormE1 SER 40 HB2 0.02 -0.01 0.15 -0.04 3.95 4.07 2ormE1 SER 40 HB3 0.01 -0.10 0.01 -0.04 3.93 3.82 2ormE1 ILE 41 H 0.02 0.52 -0.12 -0.55 8.25 8.11 2ormE1 ILE 41 HA 0.03 0.26 0.75 -0.75 4.18 4.47 2ormE1 ILE 41 HB 0.01 0.01 0.13 -0.04 1.89 1.99 2ormE1 ILE 41 HG12 0.01 0.01 -0.09 -0.04 1.49 1.38 2ormE1 ILE 41 HG13 0.01 0.06 -0.02 -0.04 1.21 1.21 2ormE1 ILE 41 HG23 0.00 -0.04 -0.24 -0.04 0.93 0.61 2ormE1 ILE 41 HD13 0.00 -0.05 -0.04 -0.04 0.88 0.75 2ormE1 VAL 42 H 0.07 0.58 0.33 -0.55 8.24 8.67 2ormE1 VAL 42 HA 0.05 0.13 0.93 -0.75 4.13 4.50 2ormE1 VAL 42 HB 0.24 -0.00 0.20 -0.04 2.12 2.51 2ormE1 VAL 42 HG13 0.17 -0.03 -0.13 -0.04 0.97 0.94 2ormE1 VAL 42 HG23 0.07 0.04 -0.13 -0.04 0.95 0.89 2ormE1 VAL 43 H 0.02 0.25 0.17 -0.55 8.24 8.13 2ormE1 VAL 43 HA -0.14 0.28 1.09 -0.75 4.13 4.61 2ormE1 VAL 43 HB -0.02 -0.03 0.08 -0.04 2.12 2.11 2ormE1 VAL 43 HG13 -0.06 -0.01 -0.20 -0.04 0.97 0.66 2ormE1 VAL 43 HG23 -0.04 0.01 -0.23 -0.04 0.95 0.65 2ormE1 ILE 44 H -0.16 0.69 0.38 -0.55 8.25 8.61 2ormE1 ILE 44 HA 0.02 0.16 0.98 -0.75 4.18 4.58 2ormE1 ILE 44 HB 0.07 -0.01 0.10 -0.04 1.89 2.00 2ormE1 ILE 44 HG12 0.10 0.05 -0.04 -0.04 1.49 1.56 2ormE1 ILE 44 HG13 0.19 -0.04 -0.39 -0.04 1.21 0.93 2ormE1 ILE 44 HG23 0.07 -0.01 -0.21 -0.04 0.93 0.73 2ormE1 ILE 44 HD13 0.25 -0.00 -0.07 -0.04 0.88 1.01 2ormE1 ILE 45 H 0.01 0.20 0.14 -0.55 8.25 8.05 2ormE1 ILE 45 HA -0.01 0.24 1.09 -0.75 4.18 4.75 2ormE1 ILE 45 HB 0.00 -0.02 0.12 -0.04 1.89 1.95 2ormE1 ILE 45 HG12 -0.02 0.03 -0.12 -0.04 1.49 1.34 2ormE1 ILE 45 HG13 -0.02 -0.07 -0.30 -0.04 1.21 0.78 2ormE1 ILE 45 HG23 0.00 -0.00 -0.20 -0.04 0.93 0.68 2ormE1 ILE 45 HD13 -0.01 -0.00 -0.05 -0.04 0.88 0.78 2ormE1 ASP 46 H 0.02 0.78 0.37 -0.55 8.40 9.02 2ormE1 ASP 46 HA 0.03 0.14 0.95 -0.75 4.63 4.99 2ormE1 ASP 46 HB2 0.04 -0.02 0.11 -0.04 2.71 2.80 2ormE1 ASP 46 HB3 0.04 0.02 -0.05 -0.04 2.70 2.67 2ormE1 GLU 47 H 0.02 0.18 0.16 -0.55 8.60 8.42 2ormE1 GLU 47 HA 0.03 0.24 0.87 -0.75 4.29 4.68 2ormE1 GLU 47 HB2 0.02 -0.03 0.17 -0.04 2.09 2.21 2ormE1 GLU 47 HB3 0.02 0.01 0.02 -0.04 1.99 2.00 2ormE1 GLU 47 HG2 0.01 0.03 -0.06 -0.04 2.34 2.27 2ormE1 GLU 47 HG3 0.01 -0.04 -0.20 -0.04 2.34 2.07 2ormE1 VAL 48 H 0.05 1.02 0.43 -0.55 8.24 9.19 2ormE1 VAL 48 HA 0.06 0.12 0.95 -0.75 4.13 4.51 2ormE1 VAL 48 HB 0.20 -0.02 -0.11 -0.04 2.12 2.15 2ormE1 VAL 48 HG13 0.14 0.04 -0.22 -0.04 0.97 0.89 2ormE1 VAL 48 HG23 0.09 0.01 -0.19 -0.04 0.95 0.83 2ormE1 ASP 49 H 0.05 0.16 0.15 -0.55 8.40 8.22 2ormE1 ASP 49 HA 0.05 0.10 0.47 -0.75 4.63 4.49 2ormE1 ASP 49 HB2 0.04 0.11 0.15 -0.04 2.71 2.97 2ormE1 ASP 49 HB3 0.05 -0.03 0.11 -0.04 2.70 2.79 2ormE1 SER 50 H 0.07 0.22 0.22 -0.55 8.46 8.42 2ormE1 SER 50 HA 0.08 0.12 0.39 -0.75 4.49 4.33 2ormE1 SER 50 HB2 0.06 -0.08 -0.00 -0.04 3.95 3.90 2ormE1 SER 50 HB3 0.03 0.14 0.15 -0.04 3.93 4.21 2ormE1 ASN 51 H 0.09 0.11 -0.30 -0.55 8.53 7.88 2ormE1 ASN 51 HA 0.08 0.03 0.60 -0.75 4.76 4.72 2ormE1 ASN 51 HB2 0.00 0.01 0.01 -0.04 2.88 2.86 2ormE1 ASN 51 HB3 -0.04 0.07 0.10 -0.04 2.79 2.89 2ormE1 ASN 51 HD21 -0.09 0.06 0.00 -0.04 7.03 6.96 2ormE1 ASN 51 HD22 0.03 -0.03 0.02 -0.04 7.74 7.72 2ormE1 ASN 52 H 0.09 0.48 -0.37 -0.55 8.53 8.18 2ormE1 ASN 52 HA 0.03 0.21 0.83 -0.75 4.76 5.08 2ormE1 ASN 52 HB2 0.07 0.08 0.05 -0.04 2.88 3.04 2ormE1 ASN 52 HB3 0.04 0.01 0.09 -0.04 2.79 2.89 2ormE1 ASN 52 HD21 0.02 0.01 -0.01 -0.04 7.03 7.01 2ormE1 ASN 52 HD22 0.02 0.02 0.02 -0.04 7.74 7.76 2ormE1 TYR 53 H 0.18 0.16 -0.17 -0.55 8.29 7.91 2ormE1 TYR 53 HA 0.02 0.19 0.83 -0.75 4.56 4.84 2ormE1 TYR 53 HB2 0.02 0.06 -0.08 -0.04 3.06 3.01 2ormE1 TYR 53 HB3 0.03 -0.12 0.13 -0.04 2.98 2.98 2ormE1 TYR 53 HD2 0.02 -0.03 -0.29 -0.04 7.15 6.81 2ormE1 TYR 53 HE2 0.01 0.04 -0.10 -0.04 6.85 6.76 2ormE1 GLY 54 H -0.12 0.23 0.12 -0.55 8.43 8.12 2ormE1 GLY 54 HA2 0.10 0.22 1.01 -0.51 4.01 4.83 2ormE1 GLY 54 HA3 0.02 0.01 0.17 -0.51 4.01 3.70 2ormE1 LEU 55 H 0.10 0.96 0.27 -0.55 8.37 9.15 2ormE1 LEU 55 HA 0.07 0.11 0.91 -0.75 4.35 4.69 2ormE1 LEU 55 HB2 0.19 -0.00 -0.20 -0.04 1.64 1.59 2ormE1 LEU 55 HB3 0.10 0.02 0.03 -0.04 1.64 1.75 2ormE1 LEU 55 HG 0.06 0.03 -0.19 -0.04 1.64 1.50 2ormE1 LEU 55 HD13 0.08 -0.01 0.03 -0.04 0.93 0.98 2ormE1 LEU 55 HD23 0.06 0.00 -0.05 -0.04 0.89 0.86 2ormE1 GLY 56 H 0.03 0.18 0.11 -0.55 8.43 8.21 2ormE1 GLY 56 HA2 0.02 0.05 0.33 -0.51 4.01 3.90 2ormE1 GLY 56 HA3 0.03 0.13 0.44 -0.51 4.01 4.11 2ormE1 GLY 57 H 0.02 0.04 -0.26 -0.55 8.43 7.68 2ormE1 GLY 57 HA2 0.01 -0.01 0.25 -0.51 4.01 3.74 2ormE1 GLY 57 HA3 0.01 0.21 0.68 -0.51 4.01 4.40 2ormE1 GLU 58 H 0.04 0.28 -0.42 -0.55 8.60 7.96 2ormE1 GLU 58 HA 0.01 0.19 0.84 -0.75 4.29 4.57 2ormE1 SER 59 H 0.07 0.14 0.16 -0.55 8.46 8.28 2ormE1 SER 59 HA 0.11 0.29 0.86 -0.75 4.49 5.00 2ormE1 SER 59 HB2 0.11 0.10 0.15 -0.04 3.95 4.26 2ormE1 SER 59 HB3 0.05 0.10 0.05 -0.04 3.93 4.09 2ormE1 VAL 60 H 0.15 0.78 0.39 -0.55 8.24 9.01 2ormE1 VAL 60 HA 0.06 0.13 0.33 -0.75 4.13 3.90 2ormE1 VAL 60 HB 0.08 0.16 0.29 -0.04 2.12 2.61 2ormE1 VAL 60 HG13 -0.05 -0.04 0.00 -0.04 0.97 0.84 2ormE1 VAL 60 HG23 -0.05 0.03 0.00 -0.04 0.95 0.89 2ormE1 HIS 61 H 0.19 0.31 -0.26 -0.55 8.41 8.12 2ormE1 HIS 61 HA 0.02 0.03 0.45 -0.75 4.63 4.37 2ormE1 HIS 61 HB2 0.04 -0.10 -0.32 -0.04 3.26 2.84 2ormE1 HIS 61 HB3 0.06 0.02 -0.03 -0.04 3.20 3.21 2ormE1 HIS 61 HD2 0.02 -0.10 -0.01 -0.04 6.97 6.83 2ormE1 HIS 61 HE1 0.03 0.04 -0.03 -0.04 7.75 7.75 2ormE1 HIS 62 H 0.26 0.16 -0.19 -0.55 8.41 8.09 2ormE1 HIS 62 HA 0.11 0.09 0.46 -0.75 4.63 4.54 2ormE1 HIS 62 HB2 0.07 -0.10 0.13 -0.04 3.26 3.32 2ormE1 HIS 62 HB3 0.06 0.08 0.10 -0.04 3.20 3.40 2ormE1 HIS 62 HD2 0.03 0.02 -0.10 -0.04 6.97 6.87 2ormE1 HIS 62 HE1 0.02 -0.00 0.02 -0.04 7.75 7.75 2ormE1 LEU 63 H 0.09 0.23 -0.34 -0.55 8.37 7.80 2ormE1 LEU 63 HA -0.04 0.08 0.52 -0.75 4.35 4.16 2ormE1 LEU 63 HB2 0.03 -0.09 -0.06 -0.04 1.64 1.48 2ormE1 LEU 63 HB3 0.00 0.17 -0.10 -0.04 1.64 1.67 2ormE1 LEU 63 HG 0.04 0.01 -0.07 -0.04 1.64 1.57 2ormE1 LEU 63 HD13 0.13 0.07 -0.27 -0.04 0.93 0.82 2ormE1 LEU 63 HD23 0.06 -0.00 -0.17 -0.04 0.89 0.74 2ormE1 ARG 64 H -0.04 0.05 -0.63 -0.55 8.46 7.29 2ormE1 ARG 64 HA -0.12 -0.03 0.32 -0.75 4.34 3.75 2ormE1 ARG 64 HB2 -0.06 0.26 0.40 -0.04 1.90 2.46 2ormE1 ARG 64 HB3 -0.07 -0.11 0.17 -0.04 1.80 1.74 2ormE1 ARG 64 HG2 -0.10 0.05 -0.67 -0.04 1.67 0.91 2ormE1 ARG 64 HG3 -0.07 -0.06 -0.09 -0.04 1.67 1.40 2ormE1 ARG 64 HD2 -0.09 -0.09 0.00 -0.04 3.22 3.01 2ormE1 ARG 64 HD3 -0.11 0.15 0.00 -0.04 3.22 3.22 2ormE1 GLN 65 H -0.06 0.29 0.08 -0.55 8.47 8.23 2ormE1 GLN 65 HA -0.06 -0.20 0.34 -0.75 4.36 3.68 2ormE1 GLN 65 HB2 -0.07 -0.11 -0.15 -0.04 2.15 1.78 2ormE1 GLN 65 HB3 -0.06 0.27 0.20 -0.04 2.02 2.39 2ormE1 GLN 65 HG2 -0.05 -0.09 -0.01 -0.04 2.40 2.21 2ormE1 GLN 65 HG3 -0.06 0.03 -0.20 -0.04 2.39 2.11 2ormE1 GLN 65 HE21 -0.04 -0.02 0.00 -0.04 6.97 6.87 2ormE1 GLN 65 HE22 -0.05 -0.05 0.03 -0.04 7.69 7.57 2ormE1 LYS 66 H -0.08 -0.07 0.01 -0.55 8.42 7.72 2ormE1 LYS 66 HA -0.12 -0.01 0.16 -0.75 4.32 3.60