============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 11 1.000 -35.761 -21.605 -17.115 -99.200 -91.000 PHE 36 1.000 -19.070 -23.612 -28.694 -99.200 -91.000 TYR 46 0.840 -25.859 -16.134 -20.673 -99.200 -91.000 TYR 51 0.840 -23.790 -13.904 -25.780 -99.200 -91.000 PHE 55 1.000 -16.552 -22.573 -24.092 -99.200 -91.000 PHE 92 1.000 -23.013 -34.683 -23.605 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jj4E1 MET 1 HA 0.00 -0.18 0.32 -0.75 4.52 3.90 2jj4E1 MET 1 HB2 0.00 0.02 0.06 -0.04 2.15 2.19 2jj4E1 MET 1 HB3 0.00 0.10 -0.08 -0.04 2.03 2.01 2jj4E1 MET 1 HG2 0.00 0.00 -0.17 -0.04 2.63 2.43 2jj4E1 MET 1 HG3 0.00 -0.09 -0.07 -0.04 2.56 2.36 2jj4E1 MET 1 HE3 0.00 0.03 -0.23 -0.04 2.10 1.86 2jj4E1 LYS 2 H 0.00 0.43 0.25 -0.55 8.42 8.56 2jj4E1 LYS 2 HA 0.01 0.24 1.13 -0.75 4.32 4.95 2jj4E1 LYS 2 HB2 0.01 -0.04 -0.02 -0.04 1.87 1.77 2jj4E1 LYS 2 HB3 0.01 -0.00 -0.04 -0.04 1.79 1.71 2jj4E1 LYS 2 HG2 0.00 -0.06 -0.41 -0.04 1.46 0.95 2jj4E1 LYS 2 HG3 0.00 -0.04 -0.12 -0.04 1.46 1.26 2jj4E1 LYS 2 HD2 0.01 -0.06 -0.20 -0.04 1.69 1.41 2jj4E1 LYS 2 HD3 0.01 0.12 -0.11 -0.04 1.68 1.65 2jj4E1 LYS 2 HE2 0.00 0.12 -0.09 -0.04 2.99 2.98 2jj4E1 LYS 2 HE3 0.00 -0.06 -0.07 -0.04 2.99 2.82 2jj4E1 LYS 3 H 0.01 0.98 0.34 -0.55 8.42 9.20 2jj4E1 LYS 3 HA 0.01 0.20 1.16 -0.75 4.32 4.95 2jj4E1 LYS 3 HB2 0.01 -0.03 -0.09 -0.04 1.87 1.72 2jj4E1 LYS 3 HB3 0.02 -0.06 0.11 -0.04 1.79 1.82 2jj4E1 LYS 3 HG2 0.02 0.07 -0.32 -0.04 1.46 1.20 2jj4E1 LYS 3 HG3 0.01 0.01 -0.10 -0.04 1.46 1.34 2jj4E1 LYS 3 HD2 0.01 0.00 -0.09 -0.04 1.69 1.57 2jj4E1 LYS 3 HD3 0.01 -0.04 -0.12 -0.04 1.68 1.50 2jj4E1 LYS 3 HE2 0.01 -0.01 -0.12 -0.04 2.99 2.83 2jj4E1 LYS 3 HE3 0.01 -0.00 -0.11 -0.04 2.99 2.84 2jj4E1 ILE 4 H 0.01 0.31 0.20 -0.55 8.25 8.23 2jj4E1 ILE 4 HA 0.03 0.19 0.84 -0.75 4.18 4.48 2jj4E1 ILE 4 HB 0.01 -0.04 0.09 -0.04 1.89 1.90 2jj4E1 ILE 4 HG12 0.00 0.02 -0.11 -0.04 1.49 1.36 2jj4E1 ILE 4 HG13 0.01 -0.06 -0.17 -0.04 1.21 0.95 2jj4E1 ILE 4 HG23 -0.00 -0.00 -0.20 -0.04 0.93 0.68 2jj4E1 ILE 4 HD13 -0.00 -0.01 -0.17 -0.04 0.88 0.65 2jj4E1 GLU 5 H 0.07 0.74 0.41 -0.55 8.60 9.27 2jj4E1 GLU 5 HA 0.05 0.30 0.99 -0.75 4.29 4.88 2jj4E1 GLU 5 HB2 0.20 0.01 0.20 -0.04 2.09 2.46 2jj4E1 GLU 5 HB3 0.17 -0.06 -0.04 -0.04 1.99 2.02 2jj4E1 GLU 5 HG2 0.05 0.02 -0.07 -0.04 2.34 2.30 2jj4E1 GLU 5 HG3 0.06 0.05 -0.24 -0.04 2.34 2.16 2jj4E1 ALA 6 H 0.03 0.69 0.30 -0.55 8.40 8.87 2jj4E1 ALA 6 HA -0.04 0.22 1.13 -0.75 4.34 4.90 2jj4E1 ALA 6 HB3 -0.02 0.00 0.00 -0.04 1.41 1.35 2jj4E1 ILE 7 H -0.00 0.62 0.28 -0.55 8.25 8.59 2jj4E1 ILE 7 HA 0.04 0.19 0.83 -0.75 4.18 4.49 2jj4E1 ILE 7 HB 0.06 -0.18 0.23 -0.04 1.89 1.96 2jj4E1 ILE 7 HG12 0.25 0.05 -0.04 -0.04 1.49 1.72 2jj4E1 ILE 7 HG13 0.28 -0.02 -0.04 -0.04 1.21 1.39 2jj4E1 ILE 7 HG23 0.07 -0.01 -0.20 -0.04 0.93 0.74 2jj4E1 ILE 7 HD13 0.10 -0.00 -0.13 -0.04 0.88 0.81 2jj4E1 ILE 8 H 0.00 0.75 0.32 -0.55 8.25 8.77 2jj4E1 ILE 8 HA -0.03 0.36 1.05 -0.75 4.18 4.80 2jj4E1 ILE 8 HB -0.09 0.02 0.03 -0.04 1.89 1.81 2jj4E1 ILE 8 HG12 -0.03 0.11 -0.03 -0.04 1.49 1.50 2jj4E1 ILE 8 HG13 -0.03 -0.06 -0.08 -0.04 1.21 1.00 2jj4E1 ILE 8 HG23 -0.05 -0.01 -0.31 -0.04 0.93 0.52 2jj4E1 ILE 8 HD13 -0.07 -0.03 -0.16 -0.04 0.88 0.59 2jj4E1 ARG 9 H -0.07 0.31 0.21 -0.55 8.46 8.36 2jj4E1 ARG 9 HA 0.03 0.15 0.55 -0.75 4.34 4.32 2jj4E1 ARG 9 HB2 -0.24 -0.05 0.18 -0.04 1.90 1.74 2jj4E1 ARG 9 HB3 0.06 -0.05 0.12 -0.04 1.80 1.88 2jj4E1 ARG 9 HG2 0.07 0.13 0.14 -0.04 1.67 1.97 2jj4E1 ARG 9 HG3 -0.01 0.13 0.26 -0.04 1.67 2.00 2jj4E1 ARG 9 HD2 0.05 -0.06 0.07 -0.04 3.22 3.25 2jj4E1 ARG 9 HD3 0.06 -0.04 0.06 -0.04 3.22 3.26 2jj4E1 PRO 10 HA 0.02 0.08 0.32 -0.51 4.44 4.35 2jj4E1 PRO 10 HB2 0.14 -0.04 0.09 -0.04 2.28 2.43 2jj4E1 PRO 10 HB3 0.09 0.03 0.03 -0.04 2.02 2.13 2jj4E1 PRO 10 HG2 0.17 0.05 0.05 -0.04 2.03 2.27 2jj4E1 PRO 10 HG3 0.09 0.05 -0.10 -0.04 2.03 2.02 2jj4E1 PRO 10 HD2 0.15 0.08 0.28 -0.04 3.68 4.14 2jj4E1 PRO 10 HD3 0.08 0.19 0.38 -0.04 3.65 4.26 2jj4E1 PHE 11 H 0.21 0.12 -0.18 -0.55 8.34 7.93 2jj4E1 PHE 11 HA 0.02 0.08 0.29 -0.75 4.62 4.26 2jj4E1 PHE 11 HB2 0.01 0.02 0.08 -0.04 3.15 3.22 2jj4E1 PHE 11 HB3 0.02 -0.02 0.08 -0.04 3.06 3.10 2jj4E1 PHE 11 HD2 0.02 -0.04 -0.11 -0.04 7.28 7.11 2jj4E1 PHE 11 HE2 0.02 0.02 -0.04 -0.04 7.38 7.35 2jj4E1 PHE 11 HZ 0.01 0.05 -0.04 -0.04 7.32 7.30 2jj4E1 LYS 12 H -0.63 0.33 -0.28 -0.55 8.42 7.28 2jj4E1 LYS 12 HA -0.37 0.06 0.33 -0.75 4.32 3.58 2jj4E1 LYS 12 HB2 -0.39 0.18 0.09 -0.04 1.87 1.70 2jj4E1 LYS 12 HB3 -0.25 -0.04 -0.03 -0.04 1.79 1.43 2jj4E1 LYS 12 HG2 -1.72 -0.13 -0.02 -0.04 1.46 -0.45 2jj4E1 LYS 12 HG3 -0.43 0.14 0.02 -0.04 1.46 1.15 2jj4E1 LYS 12 HD2 -0.16 0.22 0.10 -0.04 1.69 1.80 2jj4E1 LYS 12 HD3 -0.22 -0.13 0.02 -0.04 1.68 1.32 2jj4E1 LYS 12 HE2 0.15 -0.13 -0.08 -0.04 2.99 2.89 2jj4E1 LYS 12 HE3 -0.06 0.00 -0.34 -0.04 2.99 2.55 2jj4E1 LEU 13 H -0.10 0.38 -0.35 -0.55 8.37 7.76 2jj4E1 LEU 13 HA -0.05 -0.00 0.21 -0.75 4.35 3.76 2jj4E1 LEU 13 HB2 -0.02 0.11 0.06 -0.04 1.64 1.75 2jj4E1 LEU 13 HB3 -0.00 0.02 0.04 -0.04 1.64 1.66 2jj4E1 LEU 13 HG -0.01 -0.06 -0.03 -0.04 1.64 1.50 2jj4E1 LEU 13 HD13 0.00 0.01 -0.05 -0.04 0.93 0.85 2jj4E1 LEU 13 HD23 0.00 -0.00 -0.25 -0.04 0.89 0.60 2jj4E1 ASP 14 H 0.00 0.24 -0.23 -0.55 8.40 7.86 2jj4E1 ASP 14 HA 0.00 0.02 0.51 -0.75 4.63 4.41 2jj4E1 ASP 14 HB2 0.03 0.07 0.12 -0.04 2.71 2.89 2jj4E1 ASP 14 HB3 0.03 0.04 -0.03 -0.04 2.70 2.69 2jj4E1 GLU 15 H -0.01 0.32 0.02 -0.55 8.60 8.39 2jj4E1 GLU 15 HA 0.01 0.00 0.43 -0.75 4.29 3.97 2jj4E1 GLU 15 HB2 0.02 -0.05 0.16 -0.04 2.09 2.17 2jj4E1 GLU 15 HB3 -0.04 0.12 0.08 -0.04 1.99 2.11 2jj4E1 GLU 15 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 2jj4E1 GLU 15 HG3 0.02 -0.08 0.09 -0.04 2.34 2.32 2jj4E1 VAL 16 H -0.04 0.40 -0.29 -0.55 8.24 7.76 2jj4E1 VAL 16 HA -0.03 0.09 0.43 -0.75 4.13 3.86 2jj4E1 VAL 16 HB -0.04 0.06 -0.02 -0.04 2.12 2.08 2jj4E1 VAL 16 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 2jj4E1 VAL 16 HG23 -0.07 0.04 -0.21 -0.04 0.95 0.67 2jj4E1 LYS 17 H -0.02 0.68 -0.03 -0.55 8.42 8.51 2jj4E1 LYS 17 HA -0.01 -0.03 0.29 -0.75 4.32 3.82 2jj4E1 LYS 17 HB2 -0.01 0.11 0.13 -0.04 1.87 2.06 2jj4E1 LYS 17 HB3 -0.00 0.05 0.18 -0.04 1.79 1.98 2jj4E1 LYS 17 HG2 -0.00 -0.03 -0.13 -0.04 1.46 1.26 2jj4E1 LYS 17 HG3 -0.00 -0.04 -0.02 -0.04 1.46 1.36 2jj4E1 LYS 17 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 2jj4E1 LYS 17 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 2jj4E1 LYS 17 HE2 0.00 0.04 -0.02 -0.04 2.99 2.97 2jj4E1 LYS 17 HE3 0.00 -0.01 -0.08 -0.04 2.99 2.86 2jj4E1 ILE 18 H -0.00 0.66 -0.09 -0.55 8.25 8.27 2jj4E1 ILE 18 HA 0.00 -0.02 0.37 -0.75 4.18 3.78 2jj4E1 ILE 18 HB 0.00 0.01 0.11 -0.04 1.89 1.98 2jj4E1 ILE 18 HG12 0.00 0.01 -0.06 -0.04 1.49 1.40 2jj4E1 ILE 18 HG13 0.00 -0.05 0.08 -0.04 1.21 1.20 2jj4E1 ILE 18 HG23 0.00 0.04 0.04 -0.04 0.93 0.97 2jj4E1 ILE 18 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.84 2jj4E1 ALA 19 H -0.01 0.47 -0.26 -0.55 8.40 8.06 2jj4E1 ALA 19 HA -0.00 -0.03 0.41 -0.75 4.34 3.96 2jj4E1 ALA 19 HB3 -0.01 0.04 0.12 -0.04 1.41 1.52 2jj4E1 LEU 20 H -0.01 0.61 -0.22 -0.55 8.37 8.21 2jj4E1 LEU 20 HA -0.01 0.04 0.45 -0.75 4.35 4.07 2jj4E1 LEU 20 HB2 -0.01 0.17 0.07 -0.04 1.64 1.84 2jj4E1 LEU 20 HB3 -0.00 -0.07 -0.13 -0.04 1.64 1.39 2jj4E1 LEU 20 HG -0.01 -0.06 -0.09 -0.04 1.64 1.44 2jj4E1 LEU 20 HD13 -0.01 0.04 -0.17 -0.04 0.93 0.75 2jj4E1 LEU 20 HD23 -0.01 -0.02 -0.17 -0.04 0.89 0.65 2jj4E1 VAL 21 H -0.00 0.62 0.03 -0.55 8.24 8.33 2jj4E1 VAL 21 HA -0.00 0.02 0.55 -0.75 4.13 3.95 2jj4E1 VAL 21 HB 0.00 0.06 0.14 -0.04 2.12 2.28 2jj4E1 VAL 21 HG13 0.00 -0.00 -0.02 -0.04 0.97 0.91 2jj4E1 VAL 21 HG23 -0.00 0.08 0.03 -0.04 0.95 1.02 2jj4E1 ASN 22 H -0.00 0.65 -0.12 -0.55 8.53 8.51 2jj4E1 ASN 22 HA 0.00 0.02 0.50 -0.75 4.76 4.53 2jj4E1 ASN 22 HB2 -0.00 0.12 0.12 -0.04 2.88 3.08 2jj4E1 ASN 22 HB3 0.00 -0.06 0.02 -0.04 2.79 2.71 2jj4E1 ASN 22 HD21 0.00 -0.06 -0.01 -0.04 7.03 6.92 2jj4E1 ASN 22 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.67 2jj4E1 ALA 23 H -0.00 0.43 -0.23 -0.55 8.40 8.05 2jj4E1 ALA 23 HA -0.00 0.02 0.55 -0.75 4.34 4.15 2jj4E1 ALA 23 HB3 -0.00 -0.02 0.10 -0.04 1.41 1.44 2jj4E1 GLY 24 H -0.00 0.14 -0.99 -0.55 8.43 7.04 2jj4E1 GLY 24 HA2 -0.00 0.11 0.29 -0.51 4.01 3.90 2jj4E1 GLY 24 HA3 -0.00 -0.02 0.38 -0.51 4.01 3.86 2jj4E1 ILE 25 H -0.00 0.26 0.11 -0.55 8.25 8.08 2jj4E1 ILE 25 HA -0.00 0.12 0.89 -0.75 4.18 4.43 2jj4E1 ILE 25 HB -0.00 -0.03 -0.23 -0.04 1.89 1.59 2jj4E1 ILE 25 HG12 -0.00 0.21 -0.33 -0.04 1.49 1.33 2jj4E1 ILE 25 HG13 -0.00 -0.07 -0.15 -0.04 1.21 0.95 2jj4E1 ILE 25 HG23 -0.00 -0.03 -0.23 -0.04 0.93 0.62 2jj4E1 ILE 25 HD13 -0.00 0.04 -0.12 -0.04 0.88 0.75 2jj4E1 VAL 26 H 0.00 0.08 0.11 -0.55 8.24 7.88 2jj4E1 VAL 26 HA 0.00 0.20 0.64 -0.75 4.13 4.22 2jj4E1 VAL 26 HB 0.00 0.03 0.02 -0.04 2.12 2.14 2jj4E1 VAL 26 HG13 0.00 0.01 0.09 -0.04 0.97 1.03 2jj4E1 VAL 26 HG23 0.00 0.00 -0.03 -0.04 0.95 0.88 2jj4E1 GLY 27 H 0.00 0.08 0.09 -0.55 8.43 8.06 2jj4E1 GLY 27 HA2 0.00 0.21 0.83 -0.51 4.01 4.54 2jj4E1 GLY 27 HA3 0.00 -0.02 0.29 -0.51 4.01 3.77 2jj4E1 MET 28 H 0.00 0.22 0.16 -0.55 8.47 8.30 2jj4E1 MET 28 HA 0.00 0.36 1.08 -0.75 4.52 5.20 2jj4E1 MET 28 HB2 0.00 -0.02 -0.11 -0.04 2.15 1.98 2jj4E1 MET 28 HB3 0.00 0.01 -0.04 -0.04 2.03 1.95 2jj4E1 MET 28 HG2 -0.00 -0.01 -0.28 -0.04 2.63 2.29 2jj4E1 MET 28 HG3 -0.00 0.01 -0.22 -0.04 2.56 2.31 2jj4E1 MET 28 HE3 -0.00 0.04 -0.10 -0.04 2.10 1.99 2jj4E1 THR 29 H 0.00 0.52 0.33 -0.55 8.28 8.58 2jj4E1 THR 29 HA 0.00 0.13 0.73 -0.75 4.39 4.50 2jj4E1 THR 29 HB 0.00 0.02 0.10 -0.04 4.32 4.41 2jj4E1 THR 29 HG23 0.00 0.05 -0.19 -0.04 1.22 1.04 2jj4E1 VAL 30 H 0.00 0.19 0.17 -0.55 8.24 8.05 2jj4E1 VAL 30 HA 0.01 0.38 1.21 -0.75 4.13 4.97 2jj4E1 VAL 30 HB 0.01 0.04 0.00 -0.04 2.12 2.13 2jj4E1 VAL 30 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 2jj4E1 VAL 30 HG23 0.00 -0.02 0.01 -0.04 0.95 0.90 2jj4E1 SER 31 H 0.01 0.71 0.35 -0.55 8.46 8.99 2jj4E1 SER 31 HA 0.00 0.13 0.77 -0.75 4.49 4.64 2jj4E1 SER 31 HB2 -0.00 0.05 0.03 -0.04 3.95 3.99 2jj4E1 SER 31 HB3 -0.00 0.04 -0.03 -0.04 3.93 3.90 2jj4E1 GLU 32 H 0.00 0.15 0.17 -0.55 8.60 8.38 2jj4E1 GLU 32 HA 0.01 0.20 0.86 -0.75 4.29 4.60 2jj4E1 GLU 32 HB2 0.00 -0.02 0.17 -0.04 2.09 2.20 2jj4E1 GLU 32 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 2jj4E1 GLU 32 HG2 0.02 0.06 0.03 -0.04 2.34 2.41 2jj4E1 GLU 32 HG3 0.01 -0.06 0.00 -0.04 2.34 2.25 2jj4E1 VAL 33 H 0.01 0.59 0.30 -0.55 8.24 8.59 2jj4E1 VAL 33 HA -0.02 0.15 0.86 -0.75 4.13 4.36 2jj4E1 VAL 33 HB 0.02 -0.09 -0.17 -0.04 2.12 1.84 2jj4E1 VAL 33 HG13 0.03 -0.01 -0.24 -0.04 0.97 0.70 2jj4E1 VAL 33 HG23 0.00 0.01 -0.33 -0.04 0.95 0.59 2jj4E1 ARG 34 H -0.05 0.18 0.14 -0.55 8.46 8.17 2jj4E1 ARG 34 HA 0.02 0.34 0.86 -0.75 4.34 4.81 2jj4E1 ARG 34 HB2 -0.16 -0.03 0.06 -0.04 1.90 1.73 2jj4E1 ARG 34 HB3 0.08 -0.02 -0.17 -0.04 1.80 1.64 2jj4E1 ARG 34 HG2 -0.04 -0.01 -0.37 -0.04 1.67 1.20 2jj4E1 ARG 34 HG3 -0.04 -0.04 -0.21 -0.04 1.67 1.34 2jj4E1 ARG 34 HD2 -0.05 0.01 -0.13 -0.04 3.22 3.01 2jj4E1 ARG 34 HD3 -0.05 0.01 -0.10 -0.04 3.22 3.04 2jj4E1 GLY 35 H 0.13 0.70 0.29 -0.55 8.43 9.00 2jj4E1 GLY 35 HA2 0.43 0.17 0.75 -0.51 4.01 4.85 2jj4E1 GLY 35 HA3 0.17 0.00 0.21 -0.51 4.01 3.88 2jj4E1 PHE 36 H 0.08 0.25 0.11 -0.55 8.34 8.23 2jj4E1 PHE 36 HA -0.04 0.00 0.18 -0.75 4.62 4.01 2jj4E1 PHE 36 HB2 -0.13 0.03 0.00 -0.04 3.15 3.01 2jj4E1 PHE 36 HB3 -0.25 0.18 -0.08 -0.04 3.06 2.87 2jj4E1 PHE 36 HD2 -0.45 -0.05 -0.19 -0.04 7.28 6.55 2jj4E1 PHE 36 HE2 -0.26 -0.04 -0.03 -0.04 7.38 7.01 2jj4E1 PHE 36 HZ -0.14 -0.04 -0.01 -0.04 7.32 7.08 2jj4E1 GLY 37 H 0.03 0.24 -0.00 -0.55 8.43 8.15 2jj4E1 GLY 37 HA2 -0.31 0.10 0.41 -0.51 4.01 3.69 2jj4E1 GLY 37 HA3 -0.13 0.03 0.37 -0.51 4.01 3.77 2jj4E1 ARG 38 H -0.01 0.24 0.02 -0.55 8.46 8.16 2jj4E1 ARG 38 HA 0.03 0.11 1.00 -0.75 4.34 4.73 2jj4E1 ARG 38 HB2 0.14 0.08 0.09 -0.04 1.90 2.17 2jj4E1 ARG 38 HB3 0.07 -0.05 0.15 -0.04 1.80 1.93 2jj4E1 ARG 38 HG2 0.08 0.19 -0.08 -0.04 1.67 1.81 2jj4E1 ARG 38 HG3 0.06 -0.08 -0.15 -0.04 1.67 1.46 2jj4E1 ARG 38 HD2 0.09 -0.06 -0.13 -0.04 3.22 3.08 2jj4E1 ARG 38 HD3 0.12 -0.23 -0.57 -0.04 3.22 2.50 2jj4E1 GLN 39 H 0.01 0.13 0.02 -0.55 8.47 8.08 2jj4E1 GLN 39 HA 0.01 0.07 0.24 -0.75 4.36 3.92 2jj4E1 LYS 40 H 0.01 0.12 0.12 -0.55 8.42 8.11 2jj4E1 LYS 40 HA 0.01 0.09 0.29 -0.75 4.32 3.95 2jj4E1 GLY 41 H 0.02 0.24 0.01 -0.55 8.43 8.16 2jj4E1 GLY 41 HA2 0.02 0.05 0.37 -0.51 4.01 3.94 2jj4E1 GLY 41 HA3 0.02 0.06 0.50 -0.51 4.01 4.08 2jj4E1 GLN 42 H 0.03 0.28 0.02 -0.55 8.47 8.26 2jj4E1 GLN 42 HA 0.02 0.18 0.60 -0.75 4.36 4.41 2jj4E1 GLN 42 HB2 0.02 -0.11 -0.34 -0.04 2.15 1.68 2jj4E1 GLN 42 HB3 0.03 0.00 -0.13 -0.04 2.02 1.88 2jj4E1 GLN 42 HG2 0.02 0.09 -0.02 -0.04 2.40 2.44 2jj4E1 GLN 42 HG3 0.02 -0.03 0.01 -0.04 2.39 2.35 2jj4E1 GLN 42 HE21 0.02 0.03 0.11 -0.04 6.97 7.09 2jj4E1 GLN 42 HE22 0.02 0.06 0.10 -0.04 7.69 7.84 2jj4E1 THR 43 H 0.03 0.18 0.14 -0.55 8.28 8.08 2jj4E1 THR 43 HA 0.05 0.35 1.12 -0.75 4.39 5.16 2jj4E1 THR 43 HB 0.03 0.02 -0.06 -0.04 4.32 4.27 2jj4E1 THR 43 HG23 0.01 -0.01 -0.22 -0.04 1.22 0.95 2jj4E1 GLU 44 H 0.10 0.49 0.28 -0.55 8.60 8.93 2jj4E1 GLU 44 HA 0.08 0.10 0.79 -0.75 4.29 4.51 2jj4E1 GLU 44 HB2 0.09 -0.06 -0.07 -0.04 2.09 2.01 2jj4E1 GLU 44 HB3 0.13 0.01 0.01 -0.04 1.99 2.09 2jj4E1 GLU 44 HG2 0.16 0.03 -0.23 -0.04 2.34 2.26 2jj4E1 GLU 44 HG3 0.10 0.31 0.04 -0.04 2.34 2.75 2jj4E1 ARG 45 H 0.11 0.23 0.17 -0.55 8.46 8.41 2jj4E1 ARG 45 HA 0.16 0.37 1.09 -0.75 4.34 5.21 2jj4E1 ARG 45 HB2 0.07 -0.02 0.07 -0.04 1.90 1.98 2jj4E1 ARG 45 HB3 0.08 -0.06 -0.13 -0.04 1.80 1.65 2jj4E1 ARG 45 HG2 0.04 0.11 -0.33 -0.04 1.67 1.44 2jj4E1 ARG 45 HG3 0.04 -0.01 -0.23 -0.04 1.67 1.42 2jj4E1 ARG 45 HD2 0.02 -0.01 -0.09 -0.04 3.22 3.10 2jj4E1 ARG 45 HD3 0.03 -0.05 -0.12 -0.04 3.22 3.03 2jj4E1 TYR 46 H 0.29 0.68 0.16 -0.55 8.29 8.86 2jj4E1 TYR 46 HA 0.11 0.08 0.82 -0.75 4.56 4.81 2jj4E1 TYR 46 HB2 0.13 0.07 -0.26 -0.04 3.06 2.95 2jj4E1 TYR 46 HB3 0.35 0.05 -0.01 -0.04 2.98 3.32 2jj4E1 TYR 46 HD2 0.06 0.05 -0.03 -0.04 7.15 7.20 2jj4E1 TYR 46 HE2 0.01 0.07 0.05 -0.04 6.85 6.93 2jj4E1 ARG 47 H -0.26 0.18 0.14 -0.55 8.46 7.97 2jj4E1 ARG 47 HA -0.15 0.04 0.36 -0.75 4.34 3.84 2jj4E1 ARG 47 HB2 -0.17 0.10 0.03 -0.04 1.90 1.82 2jj4E1 ARG 47 HB3 -0.12 0.03 0.23 -0.04 1.80 1.90 2jj4E1 ARG 47 HG2 -0.33 0.01 0.09 -0.04 1.67 1.41 2jj4E1 ARG 47 HG3 -1.15 -0.03 -0.01 -0.04 1.67 0.43 2jj4E1 ARG 47 HD2 -0.10 0.02 0.03 -0.04 3.22 3.13 2jj4E1 ARG 47 HD3 -0.12 0.01 0.04 -0.04 3.22 3.12 2jj4E1 GLY 48 H -0.01 0.06 -0.27 -0.55 8.43 7.67 2jj4E1 GLY 48 HA2 -0.01 -0.01 0.26 -0.51 4.01 3.74 2jj4E1 GLY 48 HA3 -0.01 0.11 0.37 -0.51 4.01 3.97 2jj4E1 SER 49 H 0.06 0.54 -0.52 -0.55 8.46 8.00 2jj4E1 SER 49 HA -0.11 0.12 0.77 -0.75 4.49 4.52 2jj4E1 SER 49 HB2 -0.14 0.06 0.03 -0.04 3.95 3.86 2jj4E1 SER 49 HB3 -0.41 0.00 0.03 -0.04 3.93 3.51 2jj4E1 GLU 50 H -0.21 0.13 0.17 -0.55 8.60 8.14 2jj4E1 GLU 50 HA -0.06 0.24 0.75 -0.75 4.29 4.47 2jj4E1 GLU 50 HB2 -0.11 -0.03 0.13 -0.04 2.09 2.03 2jj4E1 GLU 50 HB3 -0.06 -0.00 -0.07 -0.04 1.99 1.82 2jj4E1 GLU 50 HG2 -0.02 0.04 -0.11 -0.04 2.34 2.22 2jj4E1 GLU 50 HG3 -0.05 0.00 -0.03 -0.04 2.34 2.22 2jj4E1 TYR 51 H 0.10 0.68 0.31 -0.55 8.29 8.83 2jj4E1 TYR 51 HA -0.00 0.11 0.92 -0.75 4.56 4.83 2jj4E1 TYR 51 HB2 0.01 0.05 -0.03 -0.04 3.06 3.05 2jj4E1 TYR 51 HB3 -0.04 -0.10 -0.06 -0.04 2.98 2.74 2jj4E1 TYR 51 HD2 0.06 -0.03 -0.08 -0.04 7.15 7.06 2jj4E1 TYR 51 HE2 0.18 0.09 -0.03 -0.04 6.85 7.05 2jj4E1 THR 52 H 0.08 0.01 0.16 -0.55 8.28 7.98 2jj4E1 THR 52 HA 0.05 0.30 0.98 -0.75 4.39 4.96 2jj4E1 THR 52 HB 0.01 0.07 0.04 -0.04 4.32 4.39 2jj4E1 THR 52 HG23 0.01 0.01 -0.09 -0.04 1.22 1.11 2jj4E1 VAL 53 H -0.08 -0.05 0.20 -0.55 8.24 7.76 2jj4E1 VAL 53 HA -0.33 0.25 0.79 -0.75 4.13 4.08 2jj4E1 VAL 53 HB -0.09 -0.01 -0.07 -0.04 2.12 1.91 2jj4E1 VAL 53 HG13 -0.15 -0.01 -0.07 -0.04 0.97 0.70 2jj4E1 VAL 53 HG23 -0.24 0.01 0.03 -0.04 0.95 0.71 2jj4E1 GLU 54 H -0.18 -0.15 0.06 -0.55 8.60 7.79 2jj4E1 GLU 54 HA -0.37 0.09 0.44 -0.75 4.29 3.69 2jj4E1 GLU 54 HB2 -0.15 0.16 -0.02 -0.04 2.09 2.04 2jj4E1 GLU 54 HB3 -0.08 0.01 0.08 -0.04 1.99 1.96 2jj4E1 GLU 54 HG2 0.01 -0.05 0.01 -0.04 2.34 2.27 2jj4E1 GLU 54 HG3 0.16 0.11 -0.02 -0.04 2.34 2.56 2jj4E1 PHE 55 H -0.03 0.06 0.11 -0.55 8.34 7.93 2jj4E1 PHE 55 HA -0.07 0.26 0.43 -0.75 4.62 4.48 2jj4E1 PHE 55 HB2 -0.10 -0.05 0.07 -0.04 3.15 3.03 2jj4E1 PHE 55 HB3 -0.07 -0.04 -0.15 -0.04 3.06 2.76 2jj4E1 PHE 55 HD2 0.01 -0.04 -0.23 -0.04 7.28 6.97 2jj4E1 PHE 55 HE2 0.09 -0.01 -0.04 -0.04 7.38 7.38 2jj4E1 PHE 55 HZ 0.14 -0.00 -0.03 -0.04 7.32 7.38 2jj4E1 LEU 56 H 0.01 0.69 0.36 -0.55 8.37 8.88 2jj4E1 LEU 56 HA -0.53 0.15 0.91 -0.75 4.35 4.13 2jj4E1 LEU 56 HB2 -0.22 0.02 -0.03 -0.04 1.64 1.37 2jj4E1 LEU 56 HB3 -0.92 -0.03 0.05 -0.04 1.64 0.70 2jj4E1 LEU 56 HG -0.22 0.13 -0.17 -0.04 1.64 1.34 2jj4E1 LEU 56 HD13 -0.02 -0.01 -0.17 -0.04 0.93 0.68 2jj4E1 LEU 56 HD23 -0.90 0.03 -0.32 -0.04 0.89 -0.35 2jj4E1 GLN 57 H -0.54 0.11 0.16 -0.55 8.47 7.65 2jj4E1 GLN 57 HA -0.02 0.11 0.57 -0.75 4.36 4.27 2jj4E1 GLN 57 HB2 0.10 -0.04 0.17 -0.04 2.15 2.34 2jj4E1 GLN 57 HB3 0.21 -0.02 0.14 -0.04 2.02 2.30 2jj4E1 GLN 57 HG2 0.09 -0.04 0.02 -0.04 2.40 2.44 2jj4E1 GLN 57 HG3 0.06 0.14 0.07 -0.04 2.39 2.62 2jj4E1 GLN 57 HE21 -0.00 -0.02 -0.14 -0.04 6.97 6.76 2jj4E1 GLN 57 HE22 0.02 0.02 -0.09 -0.04 7.69 7.59 2jj4E1 LYS 58 H 0.03 0.98 0.56 -0.55 8.42 9.43 2jj4E1 LYS 58 HA 0.05 0.13 0.80 -0.75 4.32 4.55 2jj4E1 LYS 58 HB2 0.04 -0.06 -0.15 -0.04 1.87 1.66 2jj4E1 LYS 58 HB3 0.04 0.00 -0.05 -0.04 1.79 1.74 2jj4E1 LYS 58 HG2 0.02 0.01 -0.83 -0.04 1.46 0.62 2jj4E1 LYS 58 HG3 0.06 -0.12 -0.24 -0.04 1.46 1.11 2jj4E1 LYS 58 HD2 0.04 -0.09 -0.24 -0.04 1.69 1.36 2jj4E1 LYS 58 HD3 0.04 0.01 -0.29 -0.04 1.68 1.40 2jj4E1 LYS 58 HE2 0.08 -0.00 0.02 -0.04 2.99 3.05 2jj4E1 LYS 58 HE3 0.02 -0.02 -0.28 -0.04 2.99 2.67 2jj4E1 LEU 59 H 0.02 0.42 0.21 -0.55 8.37 8.47 2jj4E1 LEU 59 HA 0.02 0.17 1.04 -0.75 4.35 4.82 2jj4E1 LEU 59 HB2 0.00 0.10 -0.01 -0.04 1.64 1.69 2jj4E1 LEU 59 HB3 0.00 -0.01 -0.04 -0.04 1.64 1.55 2jj4E1 LEU 59 HG 0.02 0.08 -0.07 -0.04 1.64 1.64 2jj4E1 LEU 59 HD13 0.01 -0.06 -0.01 -0.04 0.93 0.84 2jj4E1 LEU 59 HD23 0.01 0.04 -0.08 -0.04 0.89 0.82 2jj4E1 LYS 60 H 0.02 0.35 0.22 -0.55 8.42 8.45 2jj4E1 LYS 60 HA 0.04 0.17 0.84 -0.75 4.32 4.61 2jj4E1 LYS 60 HB2 0.04 -0.02 0.00 -0.04 1.87 1.85 2jj4E1 LYS 60 HB3 0.02 0.00 0.09 -0.04 1.79 1.86 2jj4E1 LYS 60 HG2 0.02 -0.03 -0.21 -0.04 1.46 1.19 2jj4E1 LYS 60 HG3 0.03 0.05 -0.33 -0.04 1.46 1.16 2jj4E1 LYS 60 HD2 0.03 0.01 -0.14 -0.04 1.69 1.56 2jj4E1 LYS 60 HD3 0.05 -0.01 -0.11 -0.04 1.68 1.57 2jj4E1 LYS 60 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.86 2jj4E1 LYS 60 HE3 0.00 -0.01 -0.10 -0.04 2.99 2.85 2jj4E1 LEU 61 H 0.03 0.38 0.26 -0.55 8.37 8.49 2jj4E1 LEU 61 HA 0.01 0.25 1.04 -0.75 4.35 4.89 2jj4E1 LEU 61 HB2 -0.00 0.01 -0.09 -0.04 1.64 1.51 2jj4E1 LEU 61 HB3 -0.00 0.04 0.24 -0.04 1.64 1.87 2jj4E1 LEU 61 HG -0.00 -0.04 -0.20 -0.04 1.64 1.35 2jj4E1 LEU 61 HD13 -0.00 0.01 -0.13 -0.04 0.93 0.77 2jj4E1 LEU 61 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.72 2jj4E1 GLU 62 H 0.01 0.79 0.37 -0.55 8.60 9.23 2jj4E1 GLU 62 HA 0.02 0.34 1.16 -0.75 4.29 5.06 2jj4E1 GLU 62 HB2 0.01 -0.03 0.15 -0.04 2.09 2.18 2jj4E1 GLU 62 HB3 0.01 0.03 -0.05 -0.04 1.99 1.94 2jj4E1 GLU 62 HG2 0.03 0.05 -0.12 -0.04 2.34 2.25 2jj4E1 GLU 62 HG3 0.02 -0.06 -0.26 -0.04 2.34 2.00 2jj4E1 ILE 63 H 0.01 0.55 0.35 -0.55 8.25 8.61 2jj4E1 ILE 63 HA 0.00 0.30 0.90 -0.75 4.18 4.63 2jj4E1 ILE 63 HB 0.00 -0.00 -0.04 -0.04 1.89 1.81 2jj4E1 ILE 63 HG12 0.00 -0.00 -0.13 -0.04 1.49 1.32 2jj4E1 ILE 63 HG13 0.00 0.02 0.09 -0.04 1.21 1.28 2jj4E1 ILE 63 HG23 0.00 0.04 -0.17 -0.04 0.93 0.76 2jj4E1 ILE 63 HD13 -0.00 -0.01 -0.16 -0.04 0.88 0.67 2jj4E1 VAL 64 H 0.00 0.27 0.21 -0.55 8.24 8.17 2jj4E1 VAL 64 HA 0.01 0.27 1.10 -0.75 4.13 4.75 2jj4E1 VAL 64 HB 0.00 -0.04 0.11 -0.04 2.12 2.14 2jj4E1 VAL 64 HG13 0.00 0.01 -0.20 -0.04 0.97 0.74 2jj4E1 VAL 64 HG23 0.00 -0.00 -0.16 -0.04 0.95 0.75 2jj4E1 VAL 65 H 0.00 0.81 0.34 -0.55 8.24 8.84 2jj4E1 VAL 65 HA 0.00 0.13 0.92 -0.75 4.13 4.43 2jj4E1 VAL 65 HB 0.00 -0.01 -0.12 -0.04 2.12 1.95 2jj4E1 VAL 65 HG13 -0.00 -0.02 -0.24 -0.04 0.97 0.67 2jj4E1 VAL 65 HG23 -0.00 0.01 -0.18 -0.04 0.95 0.74 2jj4E1 GLU 66 H 0.00 0.17 0.18 -0.55 8.60 8.40 2jj4E1 GLU 66 HA 0.00 0.12 0.61 -0.75 4.29 4.26 2jj4E1 GLU 66 HB2 0.00 0.00 0.18 -0.04 2.09 2.23 2jj4E1 GLU 66 HB3 0.00 -0.03 0.07 -0.04 1.99 2.00 2jj4E1 GLU 66 HG2 0.00 0.01 0.10 -0.04 2.34 2.41 2jj4E1 GLU 66 HG3 0.00 0.05 0.08 -0.04 2.34 2.43 2jj4E1 ASP 67 H 0.00 0.24 0.22 -0.55 8.40 8.31 2jj4E1 ASP 67 HA 0.00 0.08 0.19 -0.75 4.63 4.15 2jj4E1 ASP 67 HB2 0.00 -0.04 0.10 -0.04 2.71 2.73 2jj4E1 ASP 67 HB3 0.00 0.03 0.04 -0.04 2.70 2.73 2jj4E1 ALA 68 H -0.00 0.06 -0.25 -0.55 8.40 7.66 2jj4E1 ALA 68 HA -0.00 0.10 0.44 -0.75 4.34 4.13 2jj4E1 ALA 68 HB3 -0.00 0.01 0.04 -0.04 1.41 1.43 2jj4E1 GLN 69 H -0.00 0.46 -0.10 -0.55 8.47 8.29 2jj4E1 GLN 69 HA -0.00 0.08 0.43 -0.75 4.36 4.11 2jj4E1 GLN 69 HB2 -0.00 0.08 0.04 -0.04 2.15 2.23 2jj4E1 GLN 69 HB3 -0.00 -0.00 -0.02 -0.04 2.02 1.95 2jj4E1 GLN 69 HG2 -0.00 0.06 0.02 -0.04 2.40 2.44 2jj4E1 GLN 69 HG3 -0.00 -0.09 0.05 -0.04 2.39 2.31 2jj4E1 GLN 69 HE21 -0.00 0.07 0.08 -0.04 6.97 7.07 2jj4E1 GLN 69 HE22 -0.00 0.03 0.04 -0.04 7.69 7.73 2jj4E1 VAL 70 H -0.00 0.31 -0.36 -0.55 8.24 7.64 2jj4E1 VAL 70 HA -0.00 -0.02 0.12 -0.75 4.13 3.47 2jj4E1 VAL 70 HB -0.00 0.11 0.04 -0.04 2.12 2.23 2jj4E1 VAL 70 HG13 -0.00 -0.01 -0.19 -0.04 0.97 0.73 2jj4E1 VAL 70 HG23 0.00 0.00 -0.10 -0.04 0.95 0.81 2jj4E1 ASP 71 H -0.00 0.22 -0.23 -0.55 8.40 7.84 2jj4E1 ASP 71 HA -0.01 0.03 0.33 -0.75 4.63 4.23 2jj4E1 ASP 71 HB2 -0.00 0.08 0.12 -0.04 2.71 2.87 2jj4E1 ASP 71 HB3 -0.01 0.01 -0.01 -0.04 2.70 2.66 2jj4E1 THR 72 H -0.01 0.31 0.02 -0.55 8.28 8.06 2jj4E1 THR 72 HA -0.01 0.06 0.49 -0.75 4.39 4.18 2jj4E1 THR 72 HB -0.01 0.02 0.09 -0.04 4.32 4.38 2jj4E1 THR 72 HG23 -0.00 -0.00 0.02 -0.04 1.22 1.19 2jj4E1 VAL 73 H -0.01 0.45 -0.28 -0.55 8.24 7.86 2jj4E1 VAL 73 HA -0.01 0.14 0.69 -0.75 4.13 4.20 2jj4E1 VAL 73 HB -0.01 -0.01 -0.04 -0.04 2.12 2.01 2jj4E1 VAL 73 HG13 -0.00 0.05 -0.10 -0.04 0.97 0.87 2jj4E1 VAL 73 HG23 -0.01 0.02 -0.30 -0.04 0.95 0.63 2jj4E1 ILE 74 H -0.01 0.53 -0.11 -0.55 8.25 8.11 2jj4E1 ILE 74 HA -0.02 0.03 0.59 -0.75 4.18 4.03 2jj4E1 ILE 74 HB -0.02 0.20 0.16 -0.04 1.89 2.19 2jj4E1 ILE 74 HG12 -0.03 -0.06 -0.03 -0.04 1.49 1.33 2jj4E1 ILE 74 HG13 -0.02 0.08 0.01 -0.04 1.21 1.24 2jj4E1 ILE 74 HG23 -0.04 -0.02 -0.13 -0.04 0.93 0.70 2jj4E1 ILE 74 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.71 2jj4E1 ASP 75 H -0.01 0.41 -0.09 -0.55 8.40 8.16 2jj4E1 ASP 75 HA -0.02 0.00 0.37 -0.75 4.63 4.23 2jj4E1 ASP 75 HB2 -0.01 0.13 0.16 -0.04 2.71 2.95 2jj4E1 ASP 75 HB3 -0.01 -0.00 -0.01 -0.04 2.70 2.63 2jj4E1 LYS 76 H -0.01 0.32 -0.43 -0.55 8.42 7.75 2jj4E1 LYS 76 HA -0.01 0.04 0.40 -0.75 4.32 3.99 2jj4E1 ILE 77 H -0.02 0.39 -0.32 -0.55 8.25 7.75 2jj4E1 ILE 77 HA -0.02 0.03 0.38 -0.75 4.18 3.81 2jj4E1 ILE 77 HB -0.03 0.04 0.17 -0.04 1.89 2.04 2jj4E1 ILE 77 HG12 -0.02 -0.06 -0.06 -0.04 1.49 1.31 2jj4E1 ILE 77 HG13 -0.02 0.21 0.04 -0.04 1.21 1.40 2jj4E1 ILE 77 HG23 -0.04 -0.02 -0.20 -0.04 0.93 0.62 2jj4E1 ILE 77 HD13 -0.02 -0.04 -0.12 -0.04 0.88 0.67 2jj4E1 VAL 78 H -0.03 0.67 -0.02 -0.55 8.24 8.31 2jj4E1 VAL 78 HA -0.04 -0.02 0.17 -0.75 4.13 3.49 2jj4E1 VAL 78 HB -0.02 0.07 0.04 -0.04 2.12 2.16 2jj4E1 VAL 78 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.75 2jj4E1 VAL 78 HG23 -0.04 0.02 -0.03 -0.04 0.95 0.86 2jj4E1 ALA 79 H -0.02 0.45 -0.30 -0.55 8.40 7.98 2jj4E1 ALA 79 HA -0.01 -0.03 0.37 -0.75 4.34 3.92 2jj4E1 ALA 79 HB3 -0.01 0.02 0.07 -0.04 1.41 1.46 2jj4E1 ALA 80 H -0.02 0.43 -0.21 -0.55 8.40 8.05 2jj4E1 ALA 80 HA -0.01 0.02 0.39 -0.75 4.34 3.99 2jj4E1 ALA 80 HB3 -0.02 -0.02 -0.02 -0.04 1.41 1.31 2jj4E1 ALA 81 H -0.04 0.51 -0.19 -0.55 8.40 8.14 2jj4E1 ALA 81 HA -0.10 0.05 0.40 -0.75 4.34 3.93 2jj4E1 ALA 81 HB3 -0.07 -0.04 -0.06 -0.04 1.41 1.21 2jj4E1 ARG 82 H -0.02 0.40 -0.26 -0.55 8.46 8.03 2jj4E1 ARG 82 HA -0.01 -0.03 0.70 -0.75 4.34 4.25 2jj4E1 ARG 82 HB2 -0.01 -0.05 0.04 -0.04 1.90 1.84 2jj4E1 ARG 82 HB3 -0.01 0.25 0.12 -0.04 1.80 2.12 2jj4E1 ARG 82 HG2 0.01 -0.01 -0.51 -0.04 1.67 1.13 2jj4E1 ARG 82 HG3 0.00 -0.15 -0.01 -0.04 1.67 1.48 2jj4E1 ARG 82 HD2 0.00 0.09 -0.08 -0.04 3.22 3.19 2jj4E1 ARG 82 HD3 0.01 -0.04 -0.11 -0.04 3.22 3.04 2jj4E1 THR 83 H 0.03 0.01 0.27 -0.55 8.28 8.05 2jj4E1 THR 83 HA 0.07 0.29 0.83 -0.75 4.39 4.82 2jj4E1 THR 83 HB 0.11 0.02 0.14 -0.04 4.32 4.54 2jj4E1 THR 83 HG23 0.21 0.04 -0.06 -0.04 1.22 1.36 2jj4E1 GLY 84 H 0.02 -0.00 0.16 -0.55 8.43 8.07 2jj4E1 GLY 84 HA2 0.01 0.01 0.32 -0.51 4.01 3.84 2jj4E1 GLY 84 HA3 0.02 0.17 0.51 -0.51 4.01 4.20 2jj4E1 GLU 85 H 0.05 -0.02 -0.49 -0.55 8.60 7.59 2jj4E1 GLU 85 HA 0.03 0.16 0.79 -0.75 4.29 4.52 2jj4E1 GLU 85 HB2 0.06 -0.03 -0.01 -0.04 2.09 2.07 2jj4E1 GLU 85 HB3 0.06 0.06 -0.03 -0.04 1.99 2.04 2jj4E1 GLU 85 HG2 0.04 0.08 -0.12 -0.04 2.34 2.30 2jj4E1 GLU 85 HG3 0.04 0.00 -0.02 -0.04 2.34 2.33 2jj4E1 ILE 86 H 0.04 0.14 0.15 -0.55 8.25 8.03 2jj4E1 ILE 86 HA 0.03 -0.04 0.33 -0.75 4.18 3.75 2jj4E1 ILE 86 HB 0.05 -0.00 0.18 -0.04 1.89 2.08 2jj4E1 ILE 86 HG12 0.03 -0.00 0.06 -0.04 1.49 1.54 2jj4E1 ILE 86 HG13 0.03 -0.04 0.18 -0.04 1.21 1.34 2jj4E1 ILE 86 HG23 0.04 0.00 -0.11 -0.04 0.93 0.83 2jj4E1 ILE 86 HD13 0.03 0.03 0.10 -0.04 0.88 1.01 2jj4E1 GLY 87 H 0.03 0.04 0.24 -0.55 8.43 8.19 2jj4E1 GLY 87 HA2 0.04 -0.01 0.33 -0.51 4.01 3.85 2jj4E1 GLY 87 HA3 0.06 0.15 0.62 -0.51 4.01 4.33 2jj4E1 ASP 88 H 0.02 0.04 0.17 -0.55 8.40 8.08 2jj4E1 ASP 88 HA 0.02 0.10 0.64 -0.75 4.63 4.64 2jj4E1 ASP 88 HB2 -0.00 -0.02 0.15 -0.04 2.71 2.79 2jj4E1 ASP 88 HB3 -0.01 0.10 0.07 -0.04 2.70 2.81 2jj4E1 GLY 89 H -0.01 -0.08 -0.09 -0.55 8.43 7.71 2jj4E1 GLY 89 HA2 -0.01 -0.07 0.17 -0.51 4.01 3.59 2jj4E1 GLY 89 HA3 -0.03 0.56 0.87 -0.51 4.01 4.90 2jj4E1 LYS 90 H -0.07 0.23 0.26 -0.55 8.42 8.28 2jj4E1 LYS 90 HA -0.21 0.17 0.86 -0.75 4.32 4.38 2jj4E1 ILE 91 H -0.37 0.19 0.19 -0.55 8.25 7.70 2jj4E1 ILE 91 HA -0.25 0.34 1.16 -0.75 4.18 4.67 2jj4E1 ILE 91 HB -0.15 -0.04 0.08 -0.04 1.89 1.74 2jj4E1 ILE 91 HG12 -0.09 0.04 -0.09 -0.04 1.49 1.31 2jj4E1 ILE 91 HG13 -0.13 -0.07 -0.27 -0.04 1.21 0.70 2jj4E1 ILE 91 HG23 -0.06 0.00 -0.16 -0.04 0.93 0.67 2jj4E1 ILE 91 HD13 -0.06 -0.00 -0.06 -0.04 0.88 0.71 2jj4E1 PHE 92 H -0.01 0.78 0.39 -0.55 8.34 8.95 2jj4E1 PHE 92 HA -0.01 0.15 0.99 -0.75 4.62 5.00 2jj4E1 PHE 92 HB2 -0.01 -0.02 0.11 -0.04 3.15 3.18 2jj4E1 PHE 92 HB3 -0.01 0.04 0.01 -0.04 3.06 3.06 2jj4E1 PHE 92 HD2 -0.01 0.03 -0.05 -0.04 7.28 7.20 2jj4E1 PHE 92 HE2 -0.02 -0.01 -0.08 -0.04 7.38 7.23 2jj4E1 PHE 92 HZ -0.03 -0.01 -0.08 -0.04 7.32 7.16 2jj4E1 VAL 93 H 0.11 0.20 0.17 -0.55 8.24 8.18 2jj4E1 VAL 93 HA 0.05 0.33 1.04 -0.75 4.13 4.79 2jj4E1 VAL 93 HB 0.03 -0.01 0.09 -0.04 2.12 2.19 2jj4E1 VAL 93 HG13 0.02 -0.00 -0.17 -0.04 0.97 0.77 2jj4E1 VAL 93 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.74 2jj4E1 SER 94 H 0.03 0.47 0.31 -0.55 8.46 8.72 2jj4E1 SER 94 HA 0.02 0.18 0.83 -0.75 4.49 4.77 2jj4E1 SER 94 HB2 0.01 0.03 0.13 -0.04 3.95 4.08 2jj4E1 SER 94 HB3 0.03 -0.04 -0.15 -0.04 3.93 3.72 2jj4E1 PRO 95 HA 0.01 0.26 0.81 -0.51 4.44 5.00 2jj4E1 PRO 95 HB2 0.00 0.04 -0.04 -0.04 2.28 2.24 2jj4E1 PRO 95 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 2jj4E1 PRO 95 HG2 0.00 0.00 0.10 -0.04 2.03 2.10 2jj4E1 PRO 95 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 2jj4E1 PRO 95 HD2 0.01 0.08 0.26 -0.04 3.68 3.99 2jj4E1 PRO 95 HD3 0.01 0.14 0.19 -0.04 3.65 3.94 2jj4E1 VAL 96 H 0.00 0.89 0.19 -0.55 8.24 8.78 2jj4E1 VAL 96 HA 0.00 0.09 0.79 -0.75 4.13 4.26 2jj4E1 VAL 96 HB 0.00 -0.03 -0.29 -0.04 2.12 1.76 2jj4E1 VAL 96 HG13 0.00 -0.02 -0.23 -0.04 0.97 0.68 2jj4E1 VAL 96 HG23 0.01 -0.00 -0.37 -0.04 0.95 0.55 2jj4E1 ASP 97 H 0.00 0.10 0.09 -0.55 8.40 8.04 2jj4E1 ASP 97 HA 0.00 0.18 0.61 -0.75 4.63 4.66 2jj4E1 ASP 97 HB2 -0.00 -0.03 0.12 -0.04 2.71 2.75 2jj4E1 ASP 97 HB3 -0.00 0.01 0.02 -0.04 2.70 2.68 2jj4E1 GLN 98 H 0.00 0.12 0.07 -0.55 8.47 8.11 2jj4E1 GLN 98 HA 0.00 0.36 0.85 -0.75 4.36 4.82 2jj4E1 GLN 98 HB2 -0.00 -0.05 -0.26 -0.04 2.15 1.80 2jj4E1 GLN 98 HB3 -0.00 -0.03 -0.10 -0.04 2.02 1.85 2jj4E1 GLN 98 HG2 -0.00 -0.09 -0.05 -0.04 2.40 2.22 2jj4E1 GLN 98 HG3 -0.00 0.14 0.01 -0.04 2.39 2.49 2jj4E1 GLN 98 HE21 -0.00 0.00 -0.04 -0.04 6.97 6.89 2jj4E1 GLN 98 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.59 2jj4E1 THR 99 H 0.00 0.19 0.13 -0.55 8.28 8.05 2jj4E1 THR 99 HA 0.00 0.16 0.87 -0.75 4.39 4.66 2jj4E1 THR 99 HB 0.00 -0.07 0.12 -0.04 4.32 4.33 2jj4E1 THR 99 HG23 0.00 0.01 -0.16 -0.04 1.22 1.03 2jj4E1 ILE 100 H -0.00 0.21 0.04 -0.55 8.25 7.95 2jj4E1 ILE 100 HA -0.00 0.36 0.82 -0.75 4.18 4.61 2jj4E1 ILE 100 HB -0.00 -0.03 -0.05 -0.04 1.89 1.77 2jj4E1 ILE 100 HG12 -0.00 -0.06 -0.10 -0.04 1.49 1.28 2jj4E1 ILE 100 HG13 -0.00 0.03 -0.09 -0.04 1.21 1.11 2jj4E1 ILE 100 HG23 -0.00 0.06 -0.19 -0.04 0.93 0.76 2jj4E1 ILE 100 HD13 -0.00 0.00 -0.25 -0.04 0.88 0.59 2jj4E1 ARG 101 H -0.00 0.50 0.10 -0.55 8.46 8.51 2jj4E1 ARG 101 HA 0.00 0.11 0.71 -0.75 4.34 4.41 2jj4E1 ARG 101 HB2 0.00 -0.08 0.21 -0.04 1.90 2.00 2jj4E1 ARG 101 HB3 0.00 -0.18 0.03 -0.04 1.80 1.60 2jj4E1 ARG 101 HG2 0.00 0.03 0.07 -0.04 1.67 1.72 2jj4E1 ARG 101 HG3 0.00 0.10 0.03 -0.04 1.67 1.76 2jj4E1 ARG 101 HD2 0.00 0.01 0.06 -0.04 3.22 3.25 2jj4E1 ARG 101 HD3 0.00 -0.07 0.04 -0.04 3.22 3.15 2jj4E1 ILE 102 H -0.00 0.15 0.14 -0.55 8.25 7.98 2jj4E1 ILE 102 HA -0.00 0.20 0.43 -0.75 4.18 4.06 2jj4E1 ILE 102 HB -0.00 -0.03 0.06 -0.04 1.89 1.89 2jj4E1 ILE 102 HG12 -0.00 0.04 -0.07 -0.04 1.49 1.41 2jj4E1 ILE 102 HG13 -0.00 0.02 -0.04 -0.04 1.21 1.15 2jj4E1 ILE 102 HG23 -0.00 0.02 -0.06 -0.04 0.93 0.85 2jj4E1 ILE 102 HD13 -0.00 0.00 0.00 -0.04 0.88 0.85 2jj4E1 ARG 103 H -0.00 -0.02 -0.01 -0.55 8.46 7.88 2jj4E1 ARG 103 HA -0.00 0.16 0.34 -0.75 4.34 4.09 2jj4E1 ARG 103 HB2 0.00 0.07 0.04 -0.04 1.90 1.97 2jj4E1 ARG 103 HB3 0.00 0.01 0.08 -0.04 1.80 1.85 2jj4E1 ARG 103 HG2 0.00 -0.06 0.07 -0.04 1.67 1.64 2jj4E1 ARG 103 HG3 0.00 -0.07 -0.04 -0.04 1.67 1.52 2jj4E1 ARG 103 HD2 0.00 0.03 0.01 -0.04 3.22 3.21 2jj4E1 ARG 103 HD3 0.00 0.00 -0.01 -0.04 3.22 3.17 2jj4E1 THR 104 H -0.00 -0.14 -0.36 -0.55 8.28 7.23 2jj4E1 THR 104 HA -0.00 0.27 0.89 -0.75 4.39 4.79 2jj4E1 THR 104 HB 0.00 0.04 -0.02 -0.04 4.32 4.30 2jj4E1 THR 104 HG23 0.00 0.02 -0.07 -0.04 1.22 1.13 2jj4E1 GLY 105 H -0.00 -0.12 0.07 -0.55 8.43 7.84 2jj4E1 GLY 105 HA2 -0.00 0.15 0.28 -0.51 4.01 3.93 2jj4E1 GLY 105 HA3 -0.00 0.18 0.73 -0.51 4.01 4.42 2jj4E1 GLU 106 H -0.00 -0.14 0.13 -0.55 8.60 8.05 2jj4E1 GLU 106 HA -0.00 0.07 0.35 -0.75 4.29 3.95 2jj4E1 GLU 106 HB2 0.00 -0.02 0.13 -0.04 2.09 2.16 2jj4E1 GLU 106 HB3 0.00 -0.08 0.17 -0.04 1.99 2.04 2jj4E1 GLU 106 HG2 0.00 0.14 -0.20 -0.04 2.34 2.25 2jj4E1 GLU 106 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 2jj4E1 LYS 107 H -0.00 0.13 0.29 -0.55 8.42 8.29 2jj4E1 LYS 107 HA -0.00 0.42 0.92 -0.75 4.32 4.91 2jj4E1 LYS 107 HB2 -0.00 -0.03 0.13 -0.04 1.87 1.93 2jj4E1 LYS 107 HB3 -0.00 -0.03 0.03 -0.04 1.79 1.75 2jj4E1 LYS 107 HG2 -0.00 -0.05 -0.08 -0.04 1.46 1.29 2jj4E1 LYS 107 HG3 -0.00 0.26 0.08 -0.04 1.46 1.76 2jj4E1 LYS 107 HD2 -0.00 -0.03 -0.00 -0.04 1.69 1.62 2jj4E1 LYS 107 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 2jj4E1 LYS 107 HE2 -0.00 0.07 0.05 -0.04 2.99 3.07 2jj4E1 LYS 107 HE3 -0.00 -0.04 0.06 -0.04 2.99 2.96 2jj4E1 ASN 108 H 0.00 0.16 0.21 -0.55 8.53 8.36 2jj4E1 ASN 108 HA 0.00 0.26 0.81 -0.75 4.76 5.08 2jj4E1 ASN 108 HB2 0.00 -0.00 0.09 -0.04 2.88 2.92 2jj4E1 ASN 108 HB3 0.00 0.01 0.06 -0.04 2.79 2.82 2jj4E1 ASN 108 HD21 0.00 -0.00 -0.04 -0.04 7.03 6.94 2jj4E1 ASN 108 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.66