============================================================================= 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 -1.258 -1.312 30.211 -99.200 -91.000 TYR 53 0.840 -6.399 -10.044 15.369 -99.200 -91.000 HIS 61 0.900 -16.279 -10.979 6.935 -99.200 -91.000 HIS 62 0.900 -11.454 -14.450 2.112 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ormB1 PRO 1 HD2 0.02 -0.01 -0.13 -0.04 3.68 3.53 2ormB1 PRO 1 HD3 0.02 -0.02 -0.02 -0.04 3.65 3.60 2ormB1 PHE 2 H 0.16 0.16 0.14 -0.55 8.34 8.25 2ormB1 PHE 2 HA 0.00 0.36 1.01 -0.75 4.62 5.24 2ormB1 PHE 2 HB2 0.00 0.04 -0.04 -0.04 3.15 3.11 2ormB1 PHE 2 HB3 0.00 -0.05 0.10 -0.04 3.06 3.06 2ormB1 PHE 2 HD2 0.00 0.01 -0.09 -0.04 7.28 7.17 2ormB1 PHE 2 HE2 0.00 -0.02 -0.13 -0.04 7.38 7.19 2ormB1 PHE 2 HZ 0.01 -0.03 -0.12 -0.04 7.32 7.14 2ormB1 ILE 3 H -0.48 0.65 0.37 -0.55 8.25 8.24 2ormB1 ILE 3 HA -0.37 0.17 1.01 -0.75 4.18 4.24 2ormB1 ILE 3 HB -0.17 -0.03 0.08 -0.04 1.89 1.73 2ormB1 ILE 3 HG12 -0.07 -0.01 -0.11 -0.04 1.49 1.26 2ormB1 ILE 3 HG13 -0.10 0.13 -0.26 -0.04 1.21 0.94 2ormB1 ILE 3 HG23 -0.13 -0.01 -0.16 -0.04 0.93 0.59 2ormB1 ILE 3 HD13 -0.05 -0.02 -0.33 -0.04 0.88 0.45 2ormB1 ASN 4 H -0.34 0.23 0.16 -0.55 8.53 8.04 2ormB1 ASN 4 HA -0.24 0.24 1.08 -0.75 4.76 5.09 2ormB1 ASN 4 HB2 -0.18 -0.01 -0.05 -0.04 2.88 2.60 2ormB1 ASN 4 HB3 -0.06 -0.01 0.11 -0.04 2.79 2.79 2ormB1 ASN 4 HD21 0.04 -0.06 -0.20 -0.04 7.03 6.77 2ormB1 ASN 4 HD22 -0.03 0.32 0.15 -0.04 7.74 8.14 2ormB1 ILE 5 H -0.06 0.80 0.39 -0.55 8.25 8.83 2ormB1 ILE 5 HA -0.02 0.17 1.01 -0.75 4.18 4.59 2ormB1 ILE 5 HB -0.03 -0.03 0.12 -0.04 1.89 1.91 2ormB1 ILE 5 HG12 -0.04 0.05 -0.12 -0.04 1.49 1.34 2ormB1 ILE 5 HG13 -0.08 -0.08 -0.45 -0.04 1.21 0.55 2ormB1 ILE 5 HG23 -0.01 -0.00 -0.21 -0.04 0.93 0.67 2ormB1 ILE 5 HD13 -0.04 -0.00 -0.13 -0.04 0.88 0.67 2ormB1 LYS 6 H 0.03 0.23 0.17 -0.55 8.42 8.29 2ormB1 LYS 6 HA 0.05 0.26 1.04 -0.75 4.32 4.91 2ormB1 LYS 6 HB2 0.08 -0.01 0.15 -0.04 1.87 2.05 2ormB1 LYS 6 HB3 0.10 0.02 -0.02 -0.04 1.79 1.85 2ormB1 LYS 6 HG2 0.04 0.01 -0.10 -0.04 1.46 1.38 2ormB1 LYS 6 HG3 0.03 -0.05 -0.22 -0.04 1.46 1.18 2ormB1 LYS 6 HD2 0.03 0.01 -0.05 -0.04 1.69 1.64 2ormB1 LYS 6 HD3 0.03 0.00 -0.03 -0.04 1.68 1.64 2ormB1 LYS 6 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 2ormB1 LYS 6 HE3 0.03 0.01 -0.07 -0.04 2.99 2.92 2ormB1 LEU 7 H 0.04 0.78 0.39 -0.55 8.37 9.04 2ormB1 LEU 7 HA 0.01 0.16 0.88 -0.75 4.35 4.65 2ormB1 LEU 7 HB2 -0.04 0.01 0.03 -0.04 1.64 1.60 2ormB1 LEU 7 HB3 -0.00 0.00 -0.28 -0.04 1.64 1.32 2ormB1 LEU 7 HG -0.02 0.03 -0.32 -0.04 1.64 1.29 2ormB1 LEU 7 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.71 2ormB1 LEU 7 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 2ormB1 VAL 8 H -0.15 0.17 0.13 -0.55 8.24 7.84 2ormB1 VAL 8 HA -0.03 0.26 0.96 -0.75 4.13 4.57 2ormB1 VAL 8 HB -0.21 -0.04 0.12 -0.04 2.12 1.96 2ormB1 VAL 8 HG13 -0.05 0.11 -0.05 -0.04 0.97 0.94 2ormB1 VAL 8 HG23 -0.45 -0.01 -0.08 -0.04 0.95 0.37 2ormB1 PRO 9 HA -0.02 0.08 0.42 -0.51 4.44 4.41 2ormB1 PRO 9 HB2 -0.00 -0.10 -0.00 -0.04 2.28 2.14 2ormB1 PRO 9 HB3 -0.00 0.23 0.12 -0.04 2.02 2.32 2ormB1 PRO 9 HG2 0.01 -0.02 -0.01 -0.04 2.03 1.97 2ormB1 PRO 9 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 2ormB1 PRO 9 HD2 0.01 0.11 0.17 -0.04 3.68 3.92 2ormB1 PRO 9 HD3 0.01 0.10 0.36 -0.04 3.65 4.08 2ormB1 GLU 10 H -0.02 0.40 0.11 -0.55 8.60 8.55 2ormB1 GLU 10 HA -0.02 0.05 0.62 -0.75 4.29 4.18 2ormB1 ASN 11 H -0.02 0.18 0.12 -0.55 8.53 8.26 2ormB1 ASN 11 HA -0.01 0.04 0.37 -0.75 4.76 4.40 2ormB1 GLY 12 H -0.01 0.07 -0.18 -0.55 8.43 7.77 2ormB1 GLY 12 HA2 -0.00 -0.01 0.29 -0.51 4.01 3.78 2ormB1 GLY 12 HA3 -0.01 0.07 0.41 -0.51 4.01 3.98 2ormB1 GLY 13 H -0.01 0.64 -0.51 -0.55 8.43 8.00 2ormB1 GLY 13 HA2 -0.01 0.03 0.56 -0.51 4.01 4.09 2ormB1 GLY 13 HA3 -0.01 0.01 0.32 -0.51 4.01 3.82 2ormB1 PRO 14 HA -0.01 -0.01 0.42 -0.51 4.44 4.33 2ormB1 PRO 14 HB2 -0.01 0.02 -0.05 -0.04 2.28 2.20 2ormB1 PRO 14 HB3 -0.01 0.05 0.02 -0.04 2.02 2.03 2ormB1 PRO 14 HG2 -0.00 0.03 0.03 -0.04 2.03 2.04 2ormB1 PRO 14 HG3 -0.01 0.04 -0.04 -0.04 2.03 1.99 2ormB1 PRO 14 HD2 -0.00 0.11 0.37 -0.04 3.68 4.11 2ormB1 PRO 14 HD3 -0.01 0.09 -0.04 -0.04 3.65 3.64 2ormB1 THR 15 H -0.01 0.06 0.16 -0.55 8.28 7.95 2ormB1 THR 15 HA -0.00 0.28 0.63 -0.75 4.39 4.55 2ormB1 THR 15 HB -0.00 -0.03 0.21 -0.04 4.32 4.45 2ormB1 THR 15 HG23 -0.00 0.06 0.05 -0.04 1.22 1.28 2ormB1 ASN 16 H -0.00 0.22 0.19 -0.55 8.53 8.39 2ormB1 ASN 16 HA -0.00 0.15 0.46 -0.75 4.76 4.61 2ormB1 ASN 16 HB2 0.00 -0.01 0.13 -0.04 2.88 2.96 2ormB1 ASN 16 HB3 0.00 0.06 0.04 -0.04 2.79 2.85 2ormB1 ASN 16 HD21 0.00 0.06 0.02 -0.04 7.03 7.07 2ormB1 ASN 16 HD22 0.00 -0.01 0.05 -0.04 7.74 7.74 2ormB1 GLU 17 H -0.00 0.10 -0.09 -0.55 8.60 8.06 2ormB1 GLU 17 HA -0.00 0.14 0.46 -0.75 4.29 4.13 2ormB1 GLN 18 H -0.00 0.03 -0.35 -0.55 8.47 7.60 2ormB1 GLN 18 HA -0.01 0.09 0.41 -0.75 4.36 4.10 2ormB1 GLN 18 HB2 -0.01 0.11 0.12 -0.04 2.15 2.34 2ormB1 GLN 18 HB3 -0.01 0.06 -0.02 -0.04 2.02 2.01 2ormB1 GLN 18 HG2 -0.01 0.07 0.02 -0.04 2.40 2.45 2ormB1 GLN 18 HG3 -0.01 -0.07 0.05 -0.04 2.39 2.32 2ormB1 GLN 18 HE21 -0.01 0.06 0.02 -0.04 6.97 7.00 2ormB1 GLN 18 HE22 -0.01 0.03 0.01 -0.04 7.69 7.68 2ormB1 LYS 19 H -0.00 0.47 -0.16 -0.55 8.42 8.17 2ormB1 LYS 19 HA -0.01 0.04 0.39 -0.75 4.32 3.98 2ormB1 LYS 19 HB2 -0.00 0.08 0.12 -0.04 1.87 2.03 2ormB1 LYS 19 HB3 -0.00 -0.01 0.02 -0.04 1.79 1.76 2ormB1 LYS 19 HG2 -0.00 -0.03 -0.04 -0.04 1.46 1.35 2ormB1 LYS 19 HG3 -0.00 0.10 -0.10 -0.04 1.46 1.41 2ormB1 LYS 19 HD2 0.00 -0.06 -0.10 -0.04 1.69 1.49 2ormB1 LYS 19 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.61 2ormB1 LYS 19 HE2 0.00 -0.03 -0.07 -0.04 2.99 2.85 2ormB1 LYS 19 HE3 0.00 0.18 -0.13 -0.04 2.99 3.00 2ormB1 GLN 20 H -0.00 0.39 -0.38 -0.55 8.47 7.93 2ormB1 GLN 20 HA -0.00 0.04 0.47 -0.75 4.36 4.12 2ormB1 GLN 20 HB2 -0.00 0.02 0.12 -0.04 2.15 2.25 2ormB1 GLN 20 HB3 -0.00 0.15 0.19 -0.04 2.02 2.32 2ormB1 GLN 20 HG2 -0.00 -0.01 -0.01 -0.04 2.40 2.35 2ormB1 GLN 20 HG3 -0.00 -0.01 -0.26 -0.04 2.39 2.08 2ormB1 GLN 20 HE21 0.00 0.03 0.02 -0.04 6.97 6.98 2ormB1 GLN 20 HE22 -0.00 0.00 -0.00 -0.04 7.69 7.65 2ormB1 GLN 21 H -0.01 0.41 -0.18 -0.55 8.47 8.14 2ormB1 GLN 21 HA -0.01 0.02 0.45 -0.75 4.36 4.08 2ormB1 GLN 21 HB2 -0.01 0.13 0.14 -0.04 2.15 2.37 2ormB1 GLN 21 HB3 -0.01 -0.03 0.03 -0.04 2.02 1.98 2ormB1 GLN 21 HG2 -0.00 -0.03 0.02 -0.04 2.40 2.35 2ormB1 GLN 21 HG3 -0.00 0.24 0.10 -0.04 2.39 2.68 2ormB1 GLN 21 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.88 2ormB1 GLN 21 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.64 2ormB1 LEU 22 H -0.01 0.38 -0.31 -0.55 8.37 7.89 2ormB1 LEU 22 HA -0.01 0.04 0.47 -0.75 4.35 4.10 2ormB1 LEU 22 HB2 -0.01 0.11 0.15 -0.04 1.64 1.84 2ormB1 LEU 22 HB3 -0.02 -0.01 -0.07 -0.04 1.64 1.50 2ormB1 LEU 22 HG -0.02 -0.02 -0.01 -0.04 1.64 1.55 2ormB1 LEU 22 HD13 -0.01 0.04 -0.08 -0.04 0.93 0.84 2ormB1 LEU 22 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 2ormB1 ILE 23 H -0.01 0.45 -0.14 -0.55 8.25 8.00 2ormB1 ILE 23 HA -0.02 0.01 0.32 -0.75 4.18 3.74 2ormB1 ILE 23 HB -0.01 0.08 0.22 -0.04 1.89 2.14 2ormB1 ILE 23 HG12 -0.01 -0.03 -0.01 -0.04 1.49 1.40 2ormB1 ILE 23 HG13 -0.01 0.16 0.09 -0.04 1.21 1.41 2ormB1 ILE 23 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.76 2ormB1 ILE 23 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.80 2ormB1 GLU 24 H -0.01 0.64 -0.01 -0.55 8.60 8.68 2ormB1 GLU 24 HA -0.00 0.03 0.40 -0.75 4.29 3.96 2ormB1 GLU 24 HB2 -0.00 0.03 0.12 -0.04 2.09 2.20 2ormB1 GLU 24 HB3 -0.00 0.04 0.10 -0.04 1.99 2.08 2ormB1 GLU 24 HG2 -0.00 -0.02 -0.11 -0.04 2.34 2.17 2ormB1 GLU 24 HG3 -0.00 -0.02 0.06 -0.04 2.34 2.34 2ormB1 GLY 25 H -0.01 0.45 -0.41 -0.55 8.43 7.92 2ormB1 GLY 25 HA2 -0.01 -0.03 0.38 -0.51 4.01 3.84 2ormB1 GLY 25 HA3 -0.01 0.12 0.33 -0.51 4.01 3.94 2ormB1 VAL 26 H -0.02 0.71 0.02 -0.55 8.24 8.41 2ormB1 VAL 26 HA -0.02 0.02 0.45 -0.75 4.13 3.83 2ormB1 VAL 26 HB -0.03 -0.05 0.02 -0.04 2.12 2.02 2ormB1 VAL 26 HG13 -0.03 0.04 0.02 -0.04 0.97 0.96 2ormB1 VAL 26 HG23 -0.04 0.05 -0.10 -0.04 0.95 0.82 2ormB1 SER 27 H -0.01 0.45 -0.40 -0.55 8.46 7.95 2ormB1 SER 27 HA -0.01 0.03 0.37 -0.75 4.49 4.13 2ormB1 SER 27 HB2 -0.00 0.09 0.17 -0.04 3.95 4.17 2ormB1 SER 27 HB3 -0.00 -0.06 -0.01 -0.04 3.93 3.82 2ormB1 ASP 28 H -0.01 0.64 0.01 -0.55 8.40 8.50 2ormB1 ASP 28 HA -0.00 -0.00 0.43 -0.75 4.63 4.30 2ormB1 ASP 28 HB2 -0.00 0.14 0.15 -0.04 2.71 2.95 2ormB1 ASP 28 HB3 -0.00 -0.06 0.01 -0.04 2.70 2.61 2ormB1 LEU 29 H -0.01 0.44 -0.32 -0.55 8.37 7.94 2ormB1 LEU 29 HA -0.00 -0.00 0.39 -0.75 4.35 3.98 2ormB1 LEU 29 HB2 -0.01 0.09 0.13 -0.04 1.64 1.81 2ormB1 LEU 29 HB3 -0.01 0.18 0.11 -0.04 1.64 1.89 2ormB1 LEU 29 HG -0.01 -0.02 -0.13 -0.04 1.64 1.44 2ormB1 LEU 29 HD13 -0.00 -0.02 0.04 -0.04 0.93 0.91 2ormB1 LEU 29 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82 2ormB1 MET 30 H -0.01 0.47 -0.27 -0.55 8.47 8.12 2ormB1 MET 30 HA -0.00 0.00 0.38 -0.75 4.52 4.14 2ormB1 MET 30 HB2 -0.00 0.19 0.09 -0.04 2.15 2.39 2ormB1 MET 30 HB3 0.00 -0.07 -0.02 -0.04 2.03 1.90 2ormB1 MET 30 HG2 -0.01 0.32 0.10 -0.04 2.63 3.01 2ormB1 MET 30 HG3 -0.01 -0.03 -0.05 -0.04 2.56 2.44 2ormB1 MET 30 HE3 -0.02 -0.01 -0.05 -0.04 2.10 1.98 2ormB1 VAL 31 H -0.00 0.38 -0.22 -0.55 8.24 7.85 2ormB1 VAL 31 HA 0.00 -0.12 0.48 -0.75 4.13 3.74 2ormB1 VAL 31 HB 0.00 0.10 0.16 -0.04 2.12 2.34 2ormB1 VAL 31 HG13 0.00 0.01 -0.05 -0.04 0.97 0.89 2ormB1 VAL 31 HG23 0.00 0.09 0.04 -0.04 0.95 1.04 2ormB1 LYS 32 H -0.00 0.62 -0.02 -0.55 8.42 8.46 2ormB1 LYS 32 HA 0.00 0.01 0.40 -0.75 4.32 3.97 2ormB1 LYS 32 HB2 -0.00 0.08 0.13 -0.04 1.87 2.04 2ormB1 LYS 32 HB3 -0.00 0.05 0.15 -0.04 1.79 1.95 2ormB1 LYS 32 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.44 2ormB1 LYS 32 HG3 -0.00 -0.05 0.00 -0.04 1.46 1.37 2ormB1 LYS 32 HD2 -0.00 -0.01 -0.09 -0.04 1.69 1.55 2ormB1 LYS 32 HD3 -0.00 0.05 -0.21 -0.04 1.68 1.47 2ormB1 LYS 32 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2ormB1 LYS 32 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 2ormB1 VAL 33 H -0.00 0.67 -0.02 -0.55 8.24 8.34 2ormB1 VAL 33 HA 0.00 0.07 0.52 -0.75 4.13 3.96 2ormB1 VAL 33 HB -0.00 0.05 0.12 -0.04 2.12 2.25 2ormB1 VAL 33 HG13 0.00 -0.02 -0.15 -0.04 0.97 0.77 2ormB1 VAL 33 HG23 -0.00 -0.02 0.03 -0.04 0.95 0.92 2ormB1 LEU 34 H 0.00 0.53 -0.01 -0.55 8.37 8.34 2ormB1 LEU 34 HA 0.00 0.20 0.93 -0.75 4.35 4.72 2ormB1 LEU 34 HB2 0.00 0.05 0.05 -0.04 1.64 1.70 2ormB1 LEU 34 HB3 0.01 -0.04 0.11 -0.04 1.64 1.67 2ormB1 LEU 34 HG 0.00 -0.08 -0.18 -0.04 1.64 1.34 2ormB1 LEU 34 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.86 2ormB1 LEU 34 HD23 0.00 0.04 -0.09 -0.04 0.89 0.81 2ormB1 ASN 35 H 0.00 0.41 -0.13 -0.55 8.53 8.26 2ormB1 ASN 35 HA 0.00 0.19 0.44 -0.75 4.76 4.64 2ormB1 ASN 35 HB2 0.00 0.01 -0.08 -0.04 2.88 2.78 2ormB1 ASN 35 HB3 0.00 0.08 0.11 -0.04 2.79 2.94 2ormB1 ASN 35 HD21 0.00 -0.07 0.02 -0.04 7.03 6.95 2ormB1 ASN 35 HD22 0.00 -0.00 0.03 -0.04 7.74 7.73 2ormB1 LYS 36 H 0.00 0.13 -0.16 -0.55 8.42 7.83 2ormB1 LYS 36 HA 0.01 0.14 0.56 -0.75 4.32 4.27 2ormB1 LYS 36 HB2 0.01 -0.06 -0.25 -0.04 1.87 1.52 2ormB1 LYS 36 HB3 0.01 0.03 -0.12 -0.04 1.79 1.67 2ormB1 LYS 36 HG2 0.01 0.04 -0.22 -0.04 1.46 1.24 2ormB1 LYS 36 HG3 0.01 -0.03 -0.09 -0.04 1.46 1.30 2ormB1 LYS 36 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 2ormB1 LYS 36 HD3 0.01 0.07 -0.06 -0.04 1.68 1.66 2ormB1 LYS 36 HE2 0.01 0.05 -0.03 -0.04 2.99 2.98 2ormB1 LYS 36 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.90 2ormB1 ASN 37 H 0.01 0.15 0.11 -0.55 8.53 8.25 2ormB1 ASN 37 HA 0.01 0.08 0.54 -0.75 4.76 4.63 2ormB1 ASN 37 HB2 0.01 0.09 0.12 -0.04 2.88 3.06 2ormB1 ASN 37 HB3 0.01 0.01 0.18 -0.04 2.79 2.95 2ormB1 ASN 37 HD21 0.01 0.02 0.02 -0.04 7.03 7.03 2ormB1 ASN 37 HD22 0.01 0.08 0.09 -0.04 7.74 7.87 2ormB1 LYS 38 H 0.01 0.19 0.18 -0.55 8.42 8.25 2ormB1 LYS 38 HA 0.01 0.11 0.26 -0.75 4.32 3.94 2ormB1 LYS 38 HB2 0.00 0.05 0.11 -0.04 1.87 1.99 2ormB1 LYS 38 HB3 0.00 -0.03 0.05 -0.04 1.79 1.78 2ormB1 LYS 38 HG2 0.00 0.03 -0.03 -0.04 1.46 1.42 2ormB1 LYS 38 HG3 0.00 0.02 -0.02 -0.04 1.46 1.42 2ormB1 LYS 38 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 2ormB1 LYS 38 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 2ormB1 LYS 38 HE2 0.00 -0.00 -0.06 -0.04 2.99 2.88 2ormB1 LYS 38 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 2ormB1 ALA 39 H 0.01 0.00 -0.34 -0.55 8.40 7.52 2ormB1 ALA 39 HA 0.01 0.08 0.36 -0.75 4.34 4.03 2ormB1 ALA 39 HB3 0.01 -0.00 0.03 -0.04 1.41 1.40 2ormB1 SER 40 H 0.01 0.27 -0.27 -0.55 8.46 7.93 2ormB1 SER 40 HA 0.02 0.18 0.75 -0.75 4.49 4.68 2ormB1 SER 40 HB2 0.02 0.00 0.15 -0.04 3.95 4.08 2ormB1 SER 40 HB3 0.01 -0.08 0.02 -0.04 3.93 3.84 2ormB1 ILE 41 H 0.02 0.31 -0.32 -0.55 8.25 7.71 2ormB1 ILE 41 HA 0.04 0.27 0.69 -0.75 4.18 4.43 2ormB1 ILE 41 HB 0.01 0.03 0.09 -0.04 1.89 1.98 2ormB1 ILE 41 HG12 0.02 0.02 -0.11 -0.04 1.49 1.38 2ormB1 ILE 41 HG13 0.01 0.02 -0.08 -0.04 1.21 1.12 2ormB1 ILE 41 HG23 0.00 -0.03 -0.22 -0.04 0.93 0.64 2ormB1 ILE 41 HD13 0.00 -0.04 -0.08 -0.04 0.88 0.73 2ormB1 VAL 42 H 0.07 0.63 0.37 -0.55 8.24 8.76 2ormB1 VAL 42 HA 0.05 0.16 0.99 -0.75 4.13 4.57 2ormB1 VAL 42 HB 0.24 -0.01 0.17 -0.04 2.12 2.48 2ormB1 VAL 42 HG13 0.18 -0.03 -0.15 -0.04 0.97 0.93 2ormB1 VAL 42 HG23 0.07 0.04 -0.14 -0.04 0.95 0.88 2ormB1 VAL 43 H 0.02 0.23 0.18 -0.55 8.24 8.13 2ormB1 VAL 43 HA -0.16 0.28 1.11 -0.75 4.13 4.61 2ormB1 VAL 43 HB -0.02 -0.04 0.05 -0.04 2.12 2.07 2ormB1 VAL 43 HG13 -0.07 -0.01 -0.18 -0.04 0.97 0.66 2ormB1 VAL 43 HG23 -0.05 0.01 -0.22 -0.04 0.95 0.65 2ormB1 ILE 44 H -0.16 0.70 0.42 -0.55 8.25 8.65 2ormB1 ILE 44 HA 0.02 0.17 1.00 -0.75 4.18 4.61 2ormB1 ILE 44 HB 0.05 -0.05 0.11 -0.04 1.89 1.95 2ormB1 ILE 44 HG12 0.30 -0.02 -0.28 -0.04 1.49 1.45 2ormB1 ILE 44 HG13 0.30 -0.00 -0.10 -0.04 1.21 1.37 2ormB1 ILE 44 HG23 0.07 -0.00 -0.16 -0.04 0.93 0.80 2ormB1 ILE 44 HD13 0.10 0.10 -0.12 -0.04 0.88 0.91 2ormB1 ILE 45 H 0.01 0.20 0.17 -0.55 8.25 8.08 2ormB1 ILE 45 HA -0.01 0.28 1.20 -0.75 4.18 4.90 2ormB1 ILE 45 HB 0.00 -0.03 0.11 -0.04 1.89 1.94 2ormB1 ILE 45 HG12 -0.02 0.03 -0.09 -0.04 1.49 1.36 2ormB1 ILE 45 HG13 -0.02 -0.10 -0.40 -0.04 1.21 0.65 2ormB1 ILE 45 HG23 0.00 -0.00 -0.16 -0.04 0.93 0.73 2ormB1 ILE 45 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.79 2ormB1 ASP 46 H 0.02 0.91 0.44 -0.55 8.40 9.22 2ormB1 ASP 46 HA 0.03 0.15 1.03 -0.75 4.63 5.08 2ormB1 ASP 46 HB2 0.04 -0.04 0.09 -0.04 2.71 2.76 2ormB1 ASP 46 HB3 0.04 0.03 -0.05 -0.04 2.70 2.67 2ormB1 GLU 47 H 0.03 0.17 0.19 -0.55 8.60 8.43 2ormB1 GLU 47 HA 0.03 0.38 0.98 -0.75 4.29 4.93 2ormB1 GLU 47 HB2 0.02 -0.04 0.15 -0.04 2.09 2.18 2ormB1 GLU 47 HB3 0.02 0.03 0.04 -0.04 1.99 2.03 2ormB1 GLU 47 HG2 0.01 0.04 -0.09 -0.04 2.34 2.26 2ormB1 GLU 47 HG3 0.01 -0.07 -0.18 -0.04 2.34 2.06 2ormB1 VAL 48 H 0.05 0.67 0.36 -0.55 8.24 8.78 2ormB1 VAL 48 HA 0.06 0.14 0.97 -0.75 4.13 4.54 2ormB1 VAL 48 HB 0.21 -0.03 -0.13 -0.04 2.12 2.14 2ormB1 VAL 48 HG13 0.13 0.04 -0.19 -0.04 0.97 0.91 2ormB1 VAL 48 HG23 0.11 0.03 -0.23 -0.04 0.95 0.81 2ormB1 ASP 49 H 0.05 0.15 0.13 -0.55 8.40 8.18 2ormB1 ASP 49 HA 0.04 0.13 0.48 -0.75 4.63 4.53 2ormB1 ASP 49 HB2 0.03 0.11 0.12 -0.04 2.71 2.93 2ormB1 ASP 49 HB3 0.04 -0.00 0.10 -0.04 2.70 2.80 2ormB1 SER 50 H 0.06 0.22 0.20 -0.55 8.46 8.40 2ormB1 SER 50 HA 0.07 0.13 0.40 -0.75 4.49 4.34 2ormB1 SER 50 HB2 0.10 -0.01 -0.04 -0.04 3.95 3.96 2ormB1 SER 50 HB3 0.06 0.14 0.13 -0.04 3.93 4.22 2ormB1 ASN 51 H 0.07 0.10 -0.25 -0.55 8.53 7.90 2ormB1 ASN 51 HA 0.07 0.04 0.58 -0.75 4.76 4.69 2ormB1 ASN 51 HB2 -0.01 0.01 0.00 -0.04 2.88 2.84 2ormB1 ASN 51 HB3 -0.03 0.06 0.10 -0.04 2.79 2.88 2ormB1 ASN 51 HD21 -0.78 0.06 -0.03 -0.04 7.03 6.25 2ormB1 ASN 51 HD22 -0.15 -0.00 0.03 -0.04 7.74 7.58 2ormB1 ASN 52 H 0.08 0.53 -0.46 -0.55 8.53 8.14 2ormB1 ASN 52 HA 0.04 0.20 0.85 -0.75 4.76 5.09 2ormB1 ASN 52 HB2 0.07 0.04 0.06 -0.04 2.88 3.01 2ormB1 ASN 52 HB3 0.04 0.01 0.13 -0.04 2.79 2.92 2ormB1 ASN 52 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 2ormB1 ASN 52 HD22 0.02 0.02 0.03 -0.04 7.74 7.77 2ormB1 TYR 53 H 0.17 0.21 -0.15 -0.55 8.29 7.97 2ormB1 TYR 53 HA 0.02 0.19 0.92 -0.75 4.56 4.94 2ormB1 TYR 53 HB2 0.02 0.05 -0.13 -0.04 3.06 2.96 2ormB1 TYR 53 HB3 0.03 -0.09 0.11 -0.04 2.98 2.98 2ormB1 TYR 53 HD2 0.01 -0.03 -0.29 -0.04 7.15 6.80 2ormB1 TYR 53 HE2 0.01 0.02 -0.11 -0.04 6.85 6.73 2ormB1 GLY 54 H -0.12 0.24 0.11 -0.55 8.43 8.11 2ormB1 GLY 54 HA2 0.10 0.28 0.94 -0.51 4.01 4.83 2ormB1 GLY 54 HA3 0.02 -0.01 0.16 -0.51 4.01 3.67 2ormB1 LEU 55 H 0.09 0.69 0.19 -0.55 8.37 8.80 2ormB1 LEU 55 HA 0.07 0.11 0.77 -0.75 4.35 4.55 2ormB1 LEU 55 HB2 0.21 0.03 -0.16 -0.04 1.64 1.68 2ormB1 LEU 55 HB3 0.10 0.03 0.08 -0.04 1.64 1.81 2ormB1 LEU 55 HG 0.06 0.01 -0.16 -0.04 1.64 1.50 2ormB1 LEU 55 HD13 0.09 -0.01 0.05 -0.04 0.93 1.02 2ormB1 LEU 55 HD23 0.06 0.00 -0.03 -0.04 0.89 0.88 2ormB1 GLY 56 H 0.03 0.19 0.10 -0.55 8.43 8.20 2ormB1 GLY 56 HA2 0.02 0.05 0.34 -0.51 4.01 3.91 2ormB1 GLY 56 HA3 0.03 0.14 0.47 -0.51 4.01 4.15 2ormB1 GLY 57 H 0.02 0.01 -0.32 -0.55 8.43 7.59 2ormB1 GLY 57 HA2 0.01 -0.01 0.22 -0.51 4.01 3.72 2ormB1 GLY 57 HA3 0.01 0.20 0.62 -0.51 4.01 4.33 2ormB1 GLU 58 H 0.05 0.25 -0.28 -0.55 8.60 8.07 2ormB1 GLU 58 HA 0.02 0.16 0.83 -0.75 4.29 4.56 2ormB1 GLU 58 HB2 0.09 0.07 -0.04 -0.04 2.09 2.17 2ormB1 GLU 58 HB3 0.13 -0.03 0.03 -0.04 1.99 2.08 2ormB1 GLU 58 HG2 0.01 0.10 -0.17 -0.04 2.34 2.25 2ormB1 GLU 58 HG3 0.04 0.05 -0.38 -0.04 2.34 2.01 2ormB1 SER 59 H 0.07 0.13 0.15 -0.55 8.46 8.25 2ormB1 SER 59 HA 0.10 0.27 0.59 -0.75 4.49 4.70 2ormB1 SER 59 HB2 0.11 0.12 0.18 -0.04 3.95 4.32 2ormB1 SER 59 HB3 0.06 0.08 0.12 -0.04 3.93 4.15 2ormB1 VAL 60 H 0.15 0.72 0.43 -0.55 8.24 8.98 2ormB1 VAL 60 HA 0.06 0.06 0.42 -0.75 4.13 3.92 2ormB1 VAL 60 HB 0.07 0.05 0.26 -0.04 2.12 2.46 2ormB1 VAL 60 HG13 -0.04 -0.00 -0.06 -0.04 0.97 0.82 2ormB1 VAL 60 HG23 0.00 0.04 -0.01 -0.04 0.95 0.94 2ormB1 HIS 61 H 0.19 0.29 -0.25 -0.55 8.41 8.10 2ormB1 HIS 61 HA 0.02 0.08 0.34 -0.75 4.63 4.31 2ormB1 HIS 61 HB2 0.04 -0.14 -0.27 -0.04 3.26 2.85 2ormB1 HIS 61 HB3 0.06 -0.02 -0.05 -0.04 3.20 3.15 2ormB1 HIS 61 HD2 0.02 -0.08 -0.03 -0.04 6.97 6.83 2ormB1 HIS 61 HE1 0.03 0.06 -0.08 -0.04 7.75 7.72 2ormB1 HIS 62 H 0.27 0.09 -0.21 -0.55 8.41 8.02 2ormB1 HIS 62 HA 0.09 0.16 0.42 -0.75 4.63 4.54 2ormB1 HIS 62 HB2 0.09 -0.06 0.11 -0.04 3.26 3.36 2ormB1 HIS 62 HB3 0.06 0.07 0.08 -0.04 3.20 3.36 2ormB1 HIS 62 HD2 0.03 0.01 -0.13 -0.04 6.97 6.84 2ormB1 HIS 62 HE1 0.03 0.00 0.01 -0.04 7.75 7.74 2ormB1 LEU 63 H 0.09 0.42 -0.21 -0.55 8.37 8.13 2ormB1 LEU 63 HA -0.03 0.05 0.40 -0.75 4.35 4.01 2ormB1 LEU 63 HB2 0.02 0.08 0.10 -0.04 1.64 1.80 2ormB1 LEU 63 HB3 0.00 -0.02 0.01 -0.04 1.64 1.59 2ormB1 LEU 63 HG 0.09 0.10 -0.13 -0.04 1.64 1.67 2ormB1 LEU 63 HD13 0.05 0.01 -0.04 -0.04 0.93 0.91 2ormB1 LEU 63 HD23 0.06 -0.00 -0.03 -0.04 0.89 0.88 2ormB1 ARG 64 H -0.07 0.39 -0.41 -0.55 8.46 7.82 2ormB1 ARG 64 HA -0.08 0.05 0.54 -0.75 4.34 4.09 2ormB1 ARG 64 HB2 -0.17 0.14 0.11 -0.04 1.90 1.93 2ormB1 ARG 64 HB3 -0.12 -0.09 0.14 -0.04 1.80 1.69 2ormB1 ARG 64 HG2 -0.06 -0.04 0.03 -0.04 1.67 1.55 2ormB1 ARG 64 HG3 -0.05 0.18 0.05 -0.04 1.67 1.80 2ormB1 ARG 64 HD2 -0.07 -0.06 -0.04 -0.04 3.22 3.01 2ormB1 ARG 64 HD3 -0.07 -0.06 0.03 -0.04 3.22 3.08 2ormB1 GLN 65 H -0.16 0.27 -1.08 -0.55 8.47 6.96 2ormB1 GLN 65 HA -0.24 0.10 0.21 -0.75 4.36 3.68 2ormB1 GLN 65 HB2 -0.10 0.14 -0.20 -0.04 2.15 1.95 2ormB1 GLN 65 HB3 -0.10 -0.08 0.06 -0.04 2.02 1.85 2ormB1 GLN 65 HG2 -0.19 -0.05 0.01 -0.04 2.40 2.12 2ormB1 GLN 65 HG3 -0.15 0.16 -0.16 -0.04 2.39 2.19 2ormB1 GLN 65 HE21 -0.05 -0.07 -0.02 -0.04 6.97 6.80 2ormB1 GLN 65 HE22 -0.07 0.12 -0.02 -0.04 7.69 7.68