============================================================================= 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 24.808 -13.044 5.146 -99.200 -91.000 HIS 6 0.900 16.602 -16.502 9.419 -99.200 -91.000 HIS 45 0.900 12.876 -14.666 12.451 -99.200 -91.000 HIS 57 0.900 4.993 -21.568 19.990 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ej3H1 PRO 1 HA 0.07 -0.09 0.20 -0.51 4.44 4.11 3ej3H1 PRO 1 HB2 0.03 -0.03 -0.17 -0.04 2.28 2.07 3ej3H1 PRO 1 HB3 0.03 -0.03 0.03 -0.04 2.02 2.01 3ej3H1 PRO 1 HG2 0.03 -0.04 -0.03 -0.04 2.03 1.94 3ej3H1 PRO 1 HG3 0.02 -0.02 -0.03 -0.04 2.03 1.96 3ej3H1 PRO 1 HD2 0.02 -0.01 -0.04 -0.04 3.68 3.62 3ej3H1 PRO 1 HD3 0.02 -0.04 0.03 -0.04 3.65 3.62 3ej3H1 PHE 2 H 0.15 0.19 0.08 -0.55 8.34 8.20 3ej3H1 PHE 2 HA -0.01 0.26 0.89 -0.75 4.62 5.02 3ej3H1 PHE 2 HB2 -0.00 0.04 -0.05 -0.04 3.15 3.09 3ej3H1 PHE 2 HB3 0.00 -0.04 0.14 -0.04 3.06 3.12 3ej3H1 PHE 2 HD2 -0.00 0.05 -0.12 -0.04 7.28 7.17 3ej3H1 PHE 2 HE2 -0.00 -0.02 -0.17 -0.04 7.38 7.14 3ej3H1 PHE 2 HZ -0.00 -0.03 -0.12 -0.04 7.32 7.13 3ej3H1 ILE 3 H 0.04 0.74 0.29 -0.55 8.25 8.77 3ej3H1 ILE 3 HA -0.22 0.15 0.95 -0.75 4.18 4.31 3ej3H1 ILE 3 HB -0.04 -0.01 0.11 -0.04 1.89 1.91 3ej3H1 ILE 3 HG12 -0.04 0.01 -0.08 -0.04 1.49 1.34 3ej3H1 ILE 3 HG13 -0.03 -0.06 -0.43 -0.04 1.21 0.65 3ej3H1 ILE 3 HG23 -0.08 -0.01 -0.18 -0.04 0.93 0.62 3ej3H1 ILE 3 HD13 -0.00 0.02 -0.12 -0.04 0.88 0.73 3ej3H1 GLU 4 H -0.34 0.25 0.15 -0.55 8.60 8.12 3ej3H1 GLU 4 HA -0.28 0.18 0.95 -0.75 4.29 4.39 3ej3H1 GLU 4 HB2 -0.27 -0.00 0.09 -0.04 2.09 1.87 3ej3H1 GLU 4 HB3 -0.32 -0.00 -0.02 -0.04 1.99 1.60 3ej3H1 GLU 4 HG2 -0.82 0.00 -0.17 -0.04 2.34 1.31 3ej3H1 GLU 4 HG3 -1.10 0.02 -0.17 -0.04 2.34 1.05 3ej3H1 CYS 5 H -0.20 0.71 0.37 -0.55 8.50 8.83 3ej3H1 CYS 5 HA -0.11 0.20 0.98 -0.75 4.58 4.89 3ej3H1 CYS 5 HB2 -0.08 -0.11 0.18 -0.04 2.97 2.92 3ej3H1 CYS 5 HB3 -0.05 0.02 -0.05 -0.04 2.97 2.85 3ej3H1 HIS 6 H 0.03 0.23 0.13 -0.55 8.41 8.25 3ej3H1 HIS 6 HA 0.14 0.28 0.94 -0.75 4.63 5.24 3ej3H1 HIS 6 HB2 0.00 -0.01 0.15 -0.04 3.26 3.36 3ej3H1 HIS 6 HB3 0.04 0.03 -0.04 -0.04 3.20 3.19 3ej3H1 HIS 6 HD2 -0.02 0.04 -0.04 -0.04 6.97 6.91 3ej3H1 HIS 6 HE1 0.09 0.00 -0.09 -0.04 7.75 7.70 3ej3H1 ILE 7 H 0.16 0.68 0.36 -0.55 8.25 8.91 3ej3H1 ILE 7 HA 0.07 0.17 0.88 -0.75 4.18 4.55 3ej3H1 ILE 7 HB 0.03 -0.02 0.08 -0.04 1.89 1.93 3ej3H1 ILE 7 HG12 0.00 0.01 -0.14 -0.04 1.49 1.33 3ej3H1 ILE 7 HG13 0.02 -0.01 -0.29 -0.04 1.21 0.89 3ej3H1 ILE 7 HG23 0.02 -0.01 -0.27 -0.04 0.93 0.62 3ej3H1 ILE 7 HD13 -0.00 -0.01 -0.11 -0.04 0.88 0.72 3ej3H1 ALA 8 H 0.03 0.11 0.14 -0.55 8.40 8.13 3ej3H1 ALA 8 HA 0.04 0.26 0.65 -0.75 4.34 4.54 3ej3H1 ALA 8 HB3 -0.00 -0.00 0.13 -0.04 1.41 1.49 3ej3H1 THR 9 H 0.00 0.37 0.20 -0.55 8.28 8.30 3ej3H1 THR 9 HA -0.01 0.03 0.44 -0.75 4.39 4.09 3ej3H1 THR 9 HB -0.01 -0.00 0.03 -0.04 4.32 4.29 3ej3H1 THR 9 HG23 -0.02 0.01 -0.21 -0.04 1.22 0.95 3ej3H1 GLY 10 H -0.01 0.13 0.11 -0.55 8.43 8.12 3ej3H1 GLY 10 HA2 -0.00 0.00 0.28 -0.51 4.01 3.78 3ej3H1 GLY 10 HA3 -0.00 0.25 0.89 -0.51 4.01 4.64 3ej3H1 LEU 11 H -0.00 0.12 -0.01 -0.55 8.37 7.92 3ej3H1 LEU 11 HA -0.00 0.08 0.48 -0.75 4.35 4.15 3ej3H1 LEU 11 HB2 -0.01 -0.01 0.04 -0.04 1.64 1.63 3ej3H1 LEU 11 HB3 -0.00 0.06 -0.07 -0.04 1.64 1.58 3ej3H1 LEU 11 HG -0.00 -0.02 -0.00 -0.04 1.64 1.57 3ej3H1 LEU 11 HD13 0.00 0.03 -0.09 -0.04 0.93 0.83 3ej3H1 LEU 11 HD23 -0.00 0.00 -0.15 -0.04 0.89 0.70 3ej3H1 SER 12 H -0.00 0.10 0.18 -0.55 8.46 8.19 3ej3H1 SER 12 HA -0.00 0.20 0.65 -0.75 4.49 4.58 3ej3H1 SER 12 HB2 -0.00 0.02 0.16 -0.04 3.95 4.09 3ej3H1 SER 12 HB3 -0.00 0.15 0.16 -0.04 3.93 4.20 3ej3H1 VAL 13 H -0.00 0.21 0.17 -0.55 8.24 8.07 3ej3H1 VAL 13 HA -0.01 0.13 0.37 -0.75 4.13 3.87 3ej3H1 VAL 13 HB -0.00 -0.02 0.16 -0.04 2.12 2.22 3ej3H1 VAL 13 HG13 -0.00 0.02 -0.10 -0.04 0.97 0.85 3ej3H1 VAL 13 HG23 -0.01 0.03 0.07 -0.04 0.95 1.01 3ej3H1 ALA 14 H -0.00 0.10 -0.08 -0.55 8.40 7.87 3ej3H1 ALA 14 HA -0.00 0.12 0.36 -0.75 4.34 4.06 3ej3H1 ALA 14 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46 3ej3H1 ARG 15 H -0.00 0.05 -0.40 -0.55 8.46 7.56 3ej3H1 ARG 15 HA -0.00 0.09 0.41 -0.75 4.34 4.08 3ej3H1 ARG 15 HB2 -0.00 -0.04 0.09 -0.04 1.90 1.91 3ej3H1 ARG 15 HB3 -0.00 0.05 0.07 -0.04 1.80 1.88 3ej3H1 ARG 15 HG2 -0.00 0.02 0.01 -0.04 1.67 1.66 3ej3H1 ARG 15 HG3 -0.00 0.01 -0.04 -0.04 1.67 1.60 3ej3H1 ARG 15 HD2 -0.00 -0.03 0.05 -0.04 3.22 3.21 3ej3H1 ARG 15 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 3ej3H1 LYS 16 H -0.00 0.50 -0.18 -0.55 8.42 8.19 3ej3H1 LYS 16 HA -0.01 0.02 0.43 -0.75 4.32 4.01 3ej3H1 LYS 16 HB2 -0.01 0.17 0.17 -0.04 1.87 2.15 3ej3H1 LYS 16 HB3 -0.01 -0.02 -0.04 -0.04 1.79 1.68 3ej3H1 LYS 16 HG2 -0.01 -0.04 -0.05 -0.04 1.46 1.32 3ej3H1 LYS 16 HG3 -0.01 0.12 -0.13 -0.04 1.46 1.40 3ej3H1 LYS 16 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.61 3ej3H1 LYS 16 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.56 3ej3H1 LYS 16 HE2 -0.01 -0.04 -0.12 -0.04 2.99 2.78 3ej3H1 LYS 16 HE3 -0.01 -0.03 -0.37 -0.04 2.99 2.53 3ej3H1 GLN 17 H -0.00 0.54 -0.07 -0.55 8.47 8.39 3ej3H1 GLN 17 HA -0.00 0.03 0.53 -0.75 4.36 4.16 3ej3H1 GLN 17 HB2 -0.00 0.09 0.14 -0.04 2.15 2.34 3ej3H1 GLN 17 HB3 -0.00 -0.01 0.06 -0.04 2.02 2.03 3ej3H1 GLN 17 HG2 -0.00 -0.02 0.04 -0.04 2.40 2.38 3ej3H1 GLN 17 HG3 -0.00 0.20 0.09 -0.04 2.39 2.63 3ej3H1 GLN 17 HE21 -0.00 0.00 -0.02 -0.04 6.97 6.91 3ej3H1 GLN 17 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 3ej3H1 GLN 18 H -0.00 0.43 -0.21 -0.55 8.47 8.15 3ej3H1 GLN 18 HA -0.00 0.03 0.43 -0.75 4.36 4.06 3ej3H1 GLN 18 HB2 -0.00 0.04 0.11 -0.04 2.15 2.26 3ej3H1 GLN 18 HB3 -0.00 0.06 0.13 -0.04 2.02 2.17 3ej3H1 GLN 18 HG2 -0.00 -0.01 -0.01 -0.04 2.40 2.34 3ej3H1 GLN 18 HG3 -0.00 -0.00 -0.13 -0.04 2.39 2.21 3ej3H1 GLN 18 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 3ej3H1 GLN 18 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 3ej3H1 LEU 19 H -0.00 0.64 -0.09 -0.55 8.37 8.36 3ej3H1 LEU 19 HA -0.00 0.00 0.48 -0.75 4.35 4.07 3ej3H1 LEU 19 HB2 -0.01 0.03 0.12 -0.04 1.64 1.74 3ej3H1 LEU 19 HB3 -0.01 0.14 0.18 -0.04 1.64 1.91 3ej3H1 LEU 19 HG -0.01 -0.01 -0.21 -0.04 1.64 1.37 3ej3H1 LEU 19 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 3ej3H1 LEU 19 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 3ej3H1 ILE 20 H -0.00 0.55 -0.18 -0.55 8.25 8.07 3ej3H1 ILE 20 HA -0.00 -0.01 0.37 -0.75 4.18 3.78 3ej3H1 ILE 20 HB -0.00 0.12 0.17 -0.04 1.89 2.14 3ej3H1 ILE 20 HG12 -0.00 -0.06 -0.07 -0.04 1.49 1.31 3ej3H1 ILE 20 HG13 -0.01 0.08 0.02 -0.04 1.21 1.27 3ej3H1 ILE 20 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 3ej3H1 ILE 20 HD13 -0.00 -0.02 -0.04 -0.04 0.88 0.78 3ej3H1 ARG 21 H -0.00 0.56 -0.09 -0.55 8.46 8.38 3ej3H1 ARG 21 HA 0.00 0.01 0.37 -0.75 4.34 3.97 3ej3H1 ARG 21 HB2 -0.00 0.12 0.18 -0.04 1.90 2.16 3ej3H1 ARG 21 HB3 0.00 -0.05 0.03 -0.04 1.80 1.74 3ej3H1 ARG 21 HG2 0.00 -0.04 0.05 -0.04 1.67 1.64 3ej3H1 ARG 21 HG3 -0.00 0.26 0.06 -0.04 1.67 1.94 3ej3H1 ARG 21 HD2 -0.00 -0.02 -0.00 -0.04 3.22 3.15 3ej3H1 ARG 21 HD3 0.00 -0.01 0.00 -0.04 3.22 3.17 3ej3H1 ASP 22 H -0.00 0.61 -0.21 -0.55 8.40 8.25 3ej3H1 ASP 22 HA -0.00 0.00 0.49 -0.75 4.63 4.37 3ej3H1 ASP 22 HB2 -0.00 0.11 0.17 -0.04 2.71 2.95 3ej3H1 ASP 22 HB3 -0.00 -0.05 0.03 -0.04 2.70 2.63 3ej3H1 VAL 23 H -0.00 0.65 -0.06 -0.55 8.24 8.28 3ej3H1 VAL 23 HA -0.01 -0.00 0.50 -0.75 4.13 3.87 3ej3H1 VAL 23 HB -0.01 0.11 0.14 -0.04 2.12 2.32 3ej3H1 VAL 23 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.72 3ej3H1 VAL 23 HG23 -0.02 0.02 -0.03 -0.04 0.95 0.89 3ej3H1 ILE 24 H 0.00 0.60 -0.11 -0.55 8.25 8.19 3ej3H1 ILE 24 HA 0.01 0.02 0.41 -0.75 4.18 3.86 3ej3H1 ILE 24 HB 0.00 0.13 0.18 -0.04 1.89 2.16 3ej3H1 ILE 24 HG12 0.01 0.04 -0.01 -0.04 1.49 1.50 3ej3H1 ILE 24 HG13 0.01 -0.01 0.01 -0.04 1.21 1.18 3ej3H1 ILE 24 HG23 0.01 -0.01 -0.04 -0.04 0.93 0.84 3ej3H1 ILE 24 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.76 3ej3H1 ASP 25 H 0.00 0.52 -0.15 -0.55 8.40 8.23 3ej3H1 ASP 25 HA 0.00 0.01 0.36 -0.75 4.63 4.24 3ej3H1 ASP 25 HB2 0.00 0.05 0.12 -0.04 2.71 2.84 3ej3H1 ASP 25 HB3 0.00 0.08 0.19 -0.04 2.70 2.92 3ej3H1 VAL 26 H -0.00 0.62 -0.06 -0.55 8.24 8.25 3ej3H1 VAL 26 HA -0.00 0.03 0.39 -0.75 4.13 3.80 3ej3H1 VAL 26 HB -0.00 -0.05 0.08 -0.04 2.12 2.11 3ej3H1 VAL 26 HG13 -0.00 0.03 0.03 -0.04 0.97 0.99 3ej3H1 VAL 26 HG23 -0.00 0.03 -0.01 -0.04 0.95 0.93 3ej3H1 THR 27 H 0.00 0.48 -0.33 -0.55 8.28 7.89 3ej3H1 THR 27 HA 0.00 -0.00 0.54 -0.75 4.39 4.18 3ej3H1 THR 27 HB 0.01 0.12 0.14 -0.04 4.32 4.54 3ej3H1 THR 27 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.06 3ej3H1 ASN 28 H 0.00 0.65 -0.02 -0.55 8.53 8.62 3ej3H1 ASN 28 HA 0.00 0.03 0.36 -0.75 4.76 4.40 3ej3H1 ASN 28 HB2 0.00 0.04 0.10 -0.04 2.88 2.99 3ej3H1 ASN 28 HB3 0.00 0.08 0.17 -0.04 2.79 3.00 3ej3H1 ASN 28 HD21 0.00 -0.10 -0.14 -0.04 7.03 6.76 3ej3H1 ASN 28 HD22 0.00 0.53 -0.19 -0.04 7.74 8.05 3ej3H1 LYS 29 H 0.00 0.51 -0.20 -0.55 8.42 8.18 3ej3H1 LYS 29 HA 0.00 0.04 0.38 -0.75 4.32 3.99 3ej3H1 LYS 29 HB2 0.00 0.04 0.12 -0.04 1.87 1.99 3ej3H1 LYS 29 HB3 0.00 -0.04 -0.01 -0.04 1.79 1.70 3ej3H1 LYS 29 HG2 0.00 -0.04 0.02 -0.04 1.46 1.40 3ej3H1 LYS 29 HG3 0.00 0.09 0.05 -0.04 1.46 1.55 3ej3H1 LYS 29 HD2 0.00 -0.05 -0.04 -0.04 1.69 1.57 3ej3H1 LYS 29 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.56 3ej3H1 LYS 29 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 3ej3H1 LYS 29 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 3ej3H1 SER 30 H 0.00 0.42 -0.18 -0.55 8.46 8.15 3ej3H1 SER 30 HA 0.00 0.07 0.55 -0.75 4.49 4.36 3ej3H1 SER 30 HB2 0.00 -0.07 0.03 -0.04 3.95 3.87 3ej3H1 SER 30 HB3 -0.00 -0.04 0.11 -0.04 3.93 3.96 3ej3H1 ILE 31 H 0.00 0.42 0.05 -0.55 8.25 8.17 3ej3H1 ILE 31 HA 0.00 0.23 0.99 -0.75 4.18 4.65 3ej3H1 ILE 31 HB 0.00 -0.03 0.14 -0.04 1.89 1.97 3ej3H1 ILE 31 HG12 0.00 0.23 0.09 -0.04 1.49 1.77 3ej3H1 ILE 31 HG13 0.01 -0.14 -0.20 -0.04 1.21 0.84 3ej3H1 ILE 31 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.76 3ej3H1 ILE 31 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.81 3ej3H1 GLY 32 H 0.00 0.31 -0.09 -0.55 8.43 8.10 3ej3H1 GLY 32 HA2 0.00 0.17 0.32 -0.51 4.01 4.00 3ej3H1 GLY 32 HA3 0.00 0.01 0.30 -0.51 4.01 3.81 3ej3H1 SER 33 H 0.01 0.08 -0.31 -0.55 8.46 7.68 3ej3H1 SER 33 HA 0.01 -0.00 0.32 -0.75 4.49 4.06 3ej3H1 SER 33 HB2 0.01 -0.06 -0.17 -0.04 3.95 3.69 3ej3H1 SER 33 HB3 0.01 0.08 -0.16 -0.04 3.93 3.82 3ej3H1 ASP 34 H 0.01 0.10 0.18 -0.55 8.40 8.13 3ej3H1 ASP 34 HA 0.00 0.14 0.52 -0.75 4.63 4.54 3ej3H1 ASP 34 HB2 0.00 0.10 0.17 -0.04 2.71 2.93 3ej3H1 ASP 34 HB3 0.01 -0.04 0.14 -0.04 2.70 2.76 3ej3H1 PRO 35 HA 0.01 0.12 0.45 -0.51 4.44 4.51 3ej3H1 PRO 35 HB2 0.00 0.00 0.01 -0.04 2.28 2.26 3ej3H1 PRO 35 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 3ej3H1 PRO 35 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 3ej3H1 PRO 35 HG3 0.00 0.09 0.09 -0.04 2.03 2.17 3ej3H1 PRO 35 HD2 0.00 0.03 0.22 -0.04 3.68 3.89 3ej3H1 PRO 35 HD3 0.00 0.23 0.25 -0.04 3.65 4.10 3ej3H1 LYS 36 H 0.01 0.02 -0.54 -0.55 8.42 7.35 3ej3H1 LYS 36 HA 0.00 0.21 0.67 -0.75 4.32 4.45 3ej3H1 LYS 36 HB2 0.00 -0.01 0.03 -0.04 1.87 1.85 3ej3H1 LYS 36 HB3 0.00 0.02 0.12 -0.04 1.79 1.89 3ej3H1 LYS 36 HG2 0.00 0.05 -0.17 -0.04 1.46 1.29 3ej3H1 LYS 36 HG3 0.00 -0.03 -0.04 -0.04 1.46 1.35 3ej3H1 LYS 36 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 3ej3H1 LYS 36 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 3ej3H1 LYS 36 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.94 3ej3H1 LYS 36 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 3ej3H1 ILE 37 H 0.01 0.49 -0.27 -0.55 8.25 7.93 3ej3H1 ILE 37 HA 0.01 0.18 0.65 -0.75 4.18 4.26 3ej3H1 ILE 37 HB 0.01 -0.00 0.18 -0.04 1.89 2.04 3ej3H1 ILE 37 HG12 0.01 -0.09 0.04 -0.04 1.49 1.41 3ej3H1 ILE 37 HG13 0.01 0.11 -0.15 -0.04 1.21 1.15 3ej3H1 ILE 37 HG23 0.00 -0.03 -0.09 -0.04 0.93 0.77 3ej3H1 ILE 37 HD13 0.01 -0.02 0.02 -0.04 0.88 0.86 3ej3H1 ILE 38 H 0.02 0.30 -0.29 -0.55 8.25 7.72 3ej3H1 ILE 38 HA 0.04 0.33 1.03 -0.75 4.18 4.82 3ej3H1 ILE 38 HB 0.02 0.02 0.14 -0.04 1.89 2.02 3ej3H1 ILE 38 HG12 0.02 0.02 -0.15 -0.04 1.49 1.34 3ej3H1 ILE 38 HG13 0.02 0.07 -0.31 -0.04 1.21 0.94 3ej3H1 ILE 38 HG23 0.03 -0.03 -0.20 -0.04 0.93 0.68 3ej3H1 ILE 38 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 3ej3H1 ASN 39 H 0.09 0.77 0.31 -0.55 8.53 9.16 3ej3H1 ASN 39 HA 0.06 0.13 0.88 -0.75 4.76 5.08 3ej3H1 ASN 39 HB2 0.16 -0.04 0.12 -0.04 2.88 3.09 3ej3H1 ASN 39 HB3 0.04 -0.05 0.01 -0.04 2.79 2.75 3ej3H1 ASN 39 HD21 0.00 -0.01 -0.23 -0.04 7.03 6.76 3ej3H1 ASN 39 HD22 0.05 0.08 -0.17 -0.04 7.74 7.66 3ej3H1 VAL 40 H 0.08 0.24 0.19 -0.55 8.24 8.20 3ej3H1 VAL 40 HA 0.07 0.32 1.06 -0.75 4.13 4.82 3ej3H1 VAL 40 HB 0.03 -0.04 0.03 -0.04 2.12 2.09 3ej3H1 VAL 40 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.73 3ej3H1 VAL 40 HG23 0.02 0.02 -0.26 -0.04 0.95 0.69 3ej3H1 LEU 41 H -0.00 0.70 0.36 -0.55 8.37 8.87 3ej3H1 LEU 41 HA 0.05 0.14 0.89 -0.75 4.35 4.68 3ej3H1 LEU 41 HB2 0.26 0.06 -0.12 -0.04 1.64 1.79 3ej3H1 LEU 41 HB3 0.08 -0.03 0.09 -0.04 1.64 1.73 3ej3H1 LEU 41 HG -0.00 -0.06 -0.35 -0.04 1.64 1.19 3ej3H1 LEU 41 HD13 0.04 0.00 -0.00 -0.04 0.93 0.93 3ej3H1 LEU 41 HD23 0.16 0.00 -0.09 -0.04 0.89 0.92 3ej3H1 LEU 42 H -0.01 0.21 0.12 -0.55 8.37 8.14 3ej3H1 LEU 42 HA -0.08 0.00 0.99 -0.75 4.35 4.51 3ej3H1 LEU 42 HB2 -0.03 0.00 -0.02 -0.04 1.64 1.56 3ej3H1 LEU 42 HB3 -0.02 0.00 0.13 -0.04 1.64 1.71 3ej3H1 LEU 42 HG -0.03 -0.00 -0.26 -0.04 1.64 1.30 3ej3H1 LEU 42 HD13 -0.03 0.05 -0.04 -0.04 0.93 0.87 3ej3H1 LEU 42 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 3ej3H1 VAL 43 H -0.12 0.93 0.33 -0.55 8.24 8.83 3ej3H1 VAL 43 HA -0.09 0.13 0.89 -0.75 4.13 4.31 3ej3H1 VAL 43 HB 0.09 -0.02 0.03 -0.04 2.12 2.18 3ej3H1 VAL 43 HG13 -0.09 0.02 -0.06 -0.04 0.97 0.80 3ej3H1 VAL 43 HG23 -0.07 0.01 -0.23 -0.04 0.95 0.62 3ej3H1 GLU 44 H -0.19 0.19 0.16 -0.55 8.60 8.21 3ej3H1 GLU 44 HA -0.07 0.38 0.88 -0.75 4.29 4.73 3ej3H1 GLU 44 HB2 -0.09 -0.01 0.06 -0.04 2.09 2.00 3ej3H1 GLU 44 HB3 -0.05 -0.06 -0.10 -0.04 1.99 1.74 3ej3H1 GLU 44 HG2 -0.03 0.07 -0.25 -0.04 2.34 2.08 3ej3H1 GLU 44 HG3 -0.06 -0.02 -0.27 -0.04 2.34 1.95 3ej3H1 HIS 45 H 0.05 0.53 0.31 -0.55 8.41 8.75 3ej3H1 HIS 45 HA 0.00 0.14 0.89 -0.75 4.63 4.91 3ej3H1 HIS 45 HB2 -0.00 0.01 -0.18 -0.04 3.26 3.05 3ej3H1 HIS 45 HB3 -0.01 0.05 -0.08 -0.04 3.20 3.12 3ej3H1 HIS 45 HD2 0.11 0.04 -0.19 -0.04 6.97 6.89 3ej3H1 HIS 45 HE1 0.07 0.00 -0.10 -0.04 7.75 7.68 3ej3H1 ALA 46 H 0.06 0.18 0.14 -0.55 8.40 8.23 3ej3H1 ALA 46 HA -0.02 0.05 0.65 -0.75 4.34 4.27 3ej3H1 ALA 46 HB3 -0.00 0.02 0.12 -0.04 1.41 1.51 3ej3H1 GLU 47 H -0.12 0.16 0.22 -0.55 8.60 8.32 3ej3H1 GLU 47 HA -0.14 0.12 0.43 -0.75 4.29 3.94 3ej3H1 GLU 47 HB2 -0.76 -0.04 0.13 -0.04 2.09 1.38 3ej3H1 GLU 47 HB3 -0.72 0.05 0.05 -0.04 1.99 1.34 3ej3H1 GLU 47 HG2 -0.12 -0.04 0.17 -0.04 2.34 2.31 3ej3H1 GLU 47 HG3 -0.15 0.04 0.09 -0.04 2.34 2.28 3ej3H1 ALA 48 H -0.18 0.02 -0.16 -0.55 8.40 7.53 3ej3H1 ALA 48 HA 0.03 0.09 0.43 -0.75 4.34 4.14 3ej3H1 ALA 48 HB3 0.03 0.00 0.04 -0.04 1.41 1.45 3ej3H1 ASN 49 H -0.03 0.38 -0.58 -0.55 8.53 7.74 3ej3H1 ASN 49 HA -0.02 0.17 0.69 -0.75 4.76 4.84 3ej3H1 ASN 49 HB2 0.02 0.06 0.05 -0.04 2.88 2.97 3ej3H1 ASN 49 HB3 -0.02 -0.00 0.13 -0.04 2.79 2.85 3ej3H1 ASN 49 HD21 0.03 0.00 0.01 -0.04 7.03 7.02 3ej3H1 ASN 49 HD22 0.05 0.01 0.03 -0.04 7.74 7.80 3ej3H1 MET 50 H -0.04 0.51 -0.29 -0.55 8.47 8.10 3ej3H1 MET 50 HA -0.09 0.13 0.88 -0.75 4.52 4.69 3ej3H1 MET 50 HB2 -0.04 0.02 0.02 -0.04 2.15 2.10 3ej3H1 MET 50 HB3 -0.05 -0.03 -0.11 -0.04 2.03 1.80 3ej3H1 MET 50 HG2 -0.18 0.06 -0.30 -0.04 2.63 2.17 3ej3H1 MET 50 HG3 -0.04 0.07 -0.32 -0.04 2.56 2.23 3ej3H1 MET 50 HE3 0.01 -0.01 -0.21 -0.04 2.10 1.84 3ej3H1 SER 51 H -0.05 0.23 0.10 -0.55 8.46 8.19 3ej3H1 SER 51 HA 0.00 0.25 0.85 -0.75 4.49 4.84 3ej3H1 SER 51 HB2 -0.00 0.07 -0.08 -0.04 3.95 3.90 3ej3H1 SER 51 HB3 -0.02 -0.07 0.05 -0.04 3.93 3.84 3ej3H1 ILE 52 H 0.00 0.27 0.08 -0.55 8.25 8.06 3ej3H1 ILE 52 HA -0.01 0.15 0.87 -0.75 4.18 4.43 3ej3H1 ILE 52 HB 0.00 0.01 0.08 -0.04 1.89 1.95 3ej3H1 ILE 52 HG12 -0.01 -0.05 -0.23 -0.04 1.49 1.16 3ej3H1 ILE 52 HG13 0.00 0.02 -0.03 -0.04 1.21 1.16 3ej3H1 ILE 52 HG23 -0.00 0.01 -0.09 -0.04 0.93 0.81 3ej3H1 ILE 52 HD13 -0.01 0.03 0.02 -0.04 0.88 0.87 3ej3H1 SER 53 H -0.01 0.19 0.12 -0.55 8.46 8.22 3ej3H1 SER 53 HA -0.01 0.05 0.33 -0.75 4.49 4.11 3ej3H1 SER 53 HB2 0.00 0.13 -0.07 -0.04 3.95 3.97 3ej3H1 SER 53 HB3 -0.00 0.04 0.17 -0.04 3.93 4.09 3ej3H1 GLY 54 H -0.01 0.06 -0.39 -0.55 8.43 7.55 3ej3H1 GLY 54 HA2 -0.01 0.01 0.16 -0.51 4.01 3.66 3ej3H1 GLY 54 HA3 -0.00 0.08 0.27 -0.51 4.01 3.84 3ej3H1 ARG 55 H 0.00 0.38 -0.51 -0.55 8.46 7.78 3ej3H1 ARG 55 HA 0.00 0.08 0.46 -0.75 4.34 4.14 3ej3H1 ARG 55 HB2 0.01 0.00 0.08 -0.04 1.90 1.96 3ej3H1 ARG 55 HB3 0.01 -0.02 -0.10 -0.04 1.80 1.66 3ej3H1 ARG 55 HG2 0.00 -0.01 -0.05 -0.04 1.67 1.58 3ej3H1 ARG 55 HG3 0.00 0.16 -0.03 -0.04 1.67 1.76 3ej3H1 ARG 55 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 3ej3H1 ARG 55 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 3ej3H1 ILE 56 H 0.01 0.18 0.11 -0.55 8.25 8.00 3ej3H1 ILE 56 HA 0.03 0.16 0.82 -0.75 4.18 4.44 3ej3H1 ILE 56 HB 0.00 -0.04 0.11 -0.04 1.89 1.92 3ej3H1 ILE 56 HG12 0.00 0.07 -0.07 -0.04 1.49 1.45 3ej3H1 ILE 56 HG13 0.00 -0.02 -0.01 -0.04 1.21 1.14 3ej3H1 ILE 56 HG23 0.02 0.03 -0.06 -0.04 0.93 0.87 3ej3H1 ILE 56 HD13 0.01 0.02 -0.16 -0.04 0.88 0.71 3ej3H1 HIS 57 H 0.12 0.24 0.11 -0.55 8.41 8.34 3ej3H1 HIS 57 HA -0.00 0.01 0.28 -0.75 4.63 4.17 3ej3H1 HIS 57 HB2 -0.00 0.20 0.02 -0.04 3.26 3.44 3ej3H1 HIS 57 HB3 -0.00 -0.01 0.04 -0.04 3.20 3.18 3ej3H1 HIS 57 HD2 0.00 -0.01 -0.16 -0.04 6.97 6.76 3ej3H1 HIS 57 HE1 0.01 0.03 0.01 -0.04 7.75 7.74 3ej3H1 GLY 58 H -0.52 0.13 0.11 -0.55 8.43 7.61 3ej3H1 GLY 58 HA2 -0.32 -0.01 0.37 -0.51 4.01 3.54 3ej3H1 GLY 58 HA3 -0.21 0.10 0.81 -0.51 4.01 4.20 3ej3H1 GLU 59 H -0.07 0.19 -0.04 -0.55 8.60 8.13 3ej3H1 GLU 59 HA -0.03 0.02 0.17 -0.75 4.29 3.70 3ej3H1 GLU 59 HB2 -0.03 0.35 -0.24 -0.04 2.09 2.13 3ej3H1 GLU 59 HB3 -0.03 0.04 0.01 -0.04 1.99 1.97 3ej3H1 GLU 59 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.29 3ej3H1 GLU 59 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.31