============================================================================= 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. TYR 33 0.840 57.951 1.990 -1.305 -99.200 -91.000 TRP 38 1.040 52.832 6.861 -0.293 -99.200 -91.000 TRP6 38 1.020 53.403 8.745 -1.660 -99.200 -91.000 PHE 58 1.000 60.975 2.869 13.200 -99.200 -91.000 HIS 62 0.900 70.864 5.553 0.595 -99.200 -91.000 HIS 67 0.900 67.236 -1.761 -7.733 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jubA7 ALA 1 HA 0.05 0.08 0.22 -0.75 4.34 3.93 2jubA7 ALA 1 HB3 0.05 -0.06 0.06 -0.04 1.41 1.41 2jubA7 THR 2 H 0.02 -0.17 0.02 -0.55 8.28 7.60 2jubA7 THR 2 HA 0.02 0.07 0.36 -0.75 4.39 4.08 2jubA7 THR 2 HB 0.00 0.00 0.03 -0.04 4.32 4.31 2jubA7 THR 2 HG23 0.01 -0.01 0.15 -0.04 1.22 1.33 2jubA7 LEU 3 H -0.02 0.26 0.03 -0.55 8.37 8.10 2jubA7 LEU 3 HA -0.03 0.12 0.41 -0.75 4.35 4.10 2jubA7 LEU 3 HB2 -0.02 0.07 0.11 -0.04 1.64 1.76 2jubA7 LEU 3 HB3 -0.05 -0.06 0.07 -0.04 1.64 1.56 2jubA7 LEU 3 HG -0.04 -0.09 -0.19 -0.04 1.64 1.27 2jubA7 LEU 3 HD13 -0.01 0.01 0.07 -0.04 0.93 0.96 2jubA7 LEU 3 HD23 -0.05 0.05 -0.08 -0.04 0.89 0.78 2jubA7 THR 4 H -0.09 0.02 -0.16 -0.55 8.28 7.49 2jubA7 THR 4 HA -0.28 0.10 0.44 -0.75 4.39 3.89 2jubA7 THR 4 HB -0.30 -0.01 0.02 -0.04 4.32 3.99 2jubA7 THR 4 HG23 -1.16 0.00 -0.17 -0.04 1.22 -0.15 2jubA7 SER 5 H -0.07 -0.19 -0.11 -0.55 8.46 7.55 2jubA7 SER 5 HA 0.18 0.12 0.40 -0.75 4.49 4.44 2jubA7 SER 5 HB2 0.19 0.08 -0.00 -0.04 3.95 4.18 2jubA7 SER 5 HB3 0.25 0.09 0.07 -0.04 3.93 4.30 2jubA7 GLU 6 H 0.00 0.35 -0.01 -0.55 8.60 8.40 2jubA7 GLU 6 HA 0.02 0.09 0.45 -0.75 4.29 4.10 2jubA7 GLU 6 HB2 0.01 -0.04 0.14 -0.04 2.09 2.15 2jubA7 GLU 6 HB3 -0.00 0.00 0.02 -0.04 1.99 1.97 2jubA7 GLU 6 HG2 0.01 0.01 -0.05 -0.04 2.34 2.27 2jubA7 GLU 6 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.28 2jubA7 VAL 7 H -0.04 0.34 -0.15 -0.55 8.24 7.84 2jubA7 VAL 7 HA 0.00 0.01 0.41 -0.75 4.13 3.79 2jubA7 VAL 7 HB -0.05 0.14 0.16 -0.04 2.12 2.33 2jubA7 VAL 7 HG13 0.02 -0.03 -0.10 -0.04 0.97 0.82 2jubA7 VAL 7 HG23 -0.01 -0.04 0.10 -0.04 0.95 0.96 2jubA7 ILE 8 H -0.08 0.37 -0.31 -0.55 8.25 7.68 2jubA7 ILE 8 HA -0.02 -0.07 0.44 -0.75 4.18 3.78 2jubA7 ILE 8 HB -0.09 0.28 0.21 -0.04 1.89 2.24 2jubA7 ILE 8 HG12 -0.24 -0.00 0.09 -0.04 1.49 1.29 2jubA7 ILE 8 HG13 -0.06 -0.03 0.13 -0.04 1.21 1.21 2jubA7 ILE 8 HG23 0.09 -0.01 -0.09 -0.04 0.93 0.88 2jubA7 ILE 8 HD13 -0.17 -0.02 0.12 -0.04 0.88 0.77 2jubA7 LYS 9 H 0.02 0.33 -0.26 -0.55 8.42 7.96 2jubA7 LYS 9 HA 0.03 -0.01 0.35 -0.75 4.32 3.94 2jubA7 LYS 9 HB2 0.03 0.13 0.15 -0.04 1.87 2.14 2jubA7 LYS 9 HB3 0.03 -0.03 0.00 -0.04 1.79 1.75 2jubA7 LYS 9 HG2 0.05 -0.05 0.05 -0.04 1.46 1.47 2jubA7 LYS 9 HG3 0.07 0.20 0.15 -0.04 1.46 1.84 2jubA7 LYS 9 HD2 0.04 -0.02 -0.00 -0.04 1.69 1.66 2jubA7 LYS 9 HD3 0.03 -0.03 0.00 -0.04 1.68 1.65 2jubA7 LYS 9 HE2 0.09 0.02 -0.00 -0.04 2.99 3.06 2jubA7 LYS 9 HE3 0.05 -0.05 -0.04 -0.04 2.99 2.91 2jubA7 ALA 10 H 0.01 0.32 -0.28 -0.55 8.40 7.91 2jubA7 ALA 10 HA 0.02 0.00 0.36 -0.75 4.34 3.96 2jubA7 ALA 10 HB3 0.01 0.00 0.13 -0.04 1.41 1.51 2jubA7 ASN 11 H 0.02 0.34 -0.21 -0.55 8.53 8.13 2jubA7 ASN 11 HA 0.03 -0.10 0.34 -0.75 4.76 4.28 2jubA7 ASN 11 HB2 0.02 0.28 0.29 -0.04 2.88 3.43 2jubA7 ASN 11 HB3 0.03 -0.14 0.19 -0.04 2.79 2.82 2jubA7 ASN 11 HD21 0.01 0.01 0.12 -0.04 7.03 7.12 2jubA7 ASN 11 HD22 0.06 -0.11 -0.00 -0.04 7.74 7.65 2jubA7 LYS 12 H 0.02 0.08 0.09 -0.55 8.42 8.06 2jubA7 LYS 12 HA 0.02 -0.10 0.41 -0.75 4.32 3.89 2jubA7 LYS 12 HB2 0.02 0.19 0.05 -0.04 1.87 2.08 2jubA7 LYS 12 HB3 0.02 -0.08 0.10 -0.04 1.79 1.79 2jubA7 LYS 12 HG2 0.02 0.16 -0.16 -0.04 1.46 1.45 2jubA7 LYS 12 HG3 0.02 -0.02 0.03 -0.04 1.46 1.45 2jubA7 LYS 12 HD2 0.02 -0.10 0.13 -0.04 1.69 1.70 2jubA7 LYS 12 HD3 0.03 -0.01 0.01 -0.04 1.68 1.66 2jubA7 LYS 12 HE2 0.02 -0.03 0.06 -0.04 2.99 3.00 2jubA7 LYS 12 HE3 0.02 -0.03 0.03 -0.04 2.99 2.96 2jubA7 GLY 13 H 0.02 -0.01 0.09 -0.55 8.43 7.99 2jubA7 GLY 13 HA2 0.01 -0.03 0.31 -0.51 4.01 3.79 2jubA7 GLY 13 HA3 0.01 0.26 0.82 -0.51 4.01 4.59 2jubA7 ARG 14 H 0.02 -0.10 -0.06 -0.55 8.46 7.77 2jubA7 ARG 14 HA 0.02 0.20 0.50 -0.75 4.34 4.31 2jubA7 ARG 14 HB2 0.07 -0.12 0.06 -0.04 1.90 1.87 2jubA7 ARG 14 HB3 0.05 0.05 0.11 -0.04 1.80 1.97 2jubA7 ARG 14 HG2 0.03 -0.11 0.09 -0.04 1.67 1.64 2jubA7 ARG 14 HG3 0.03 0.05 -0.14 -0.04 1.67 1.57 2jubA7 ARG 14 HD2 0.05 -0.01 0.01 -0.04 3.22 3.24 2jubA7 ARG 14 HD3 0.01 0.03 -0.03 -0.04 3.22 3.19 2jubA7 GLU 15 H 0.01 -0.09 0.31 -0.55 8.60 8.28 2jubA7 GLU 15 HA -0.02 0.19 0.77 -0.75 4.29 4.47 2jubA7 GLU 15 HB2 -0.01 0.14 -0.09 -0.04 2.09 2.09 2jubA7 GLU 15 HB3 -0.02 -0.03 0.00 -0.04 1.99 1.90 2jubA7 GLU 15 HG2 -0.05 -0.01 0.15 -0.04 2.34 2.39 2jubA7 GLU 15 HG3 -0.03 0.01 0.02 -0.04 2.34 2.31 2jubA7 GLY 16 H 0.01 -0.20 0.20 -0.55 8.43 7.90 2jubA7 GLY 16 HA2 0.04 -0.01 0.22 -0.51 4.01 3.74 2jubA7 GLY 16 HA3 -0.04 0.23 0.82 -0.51 4.01 4.51 2jubA7 LYS 17 H -0.01 -0.19 0.15 -0.55 8.42 7.82 2jubA7 LYS 17 HA -0.05 0.09 0.32 -0.75 4.32 3.93 2jubA7 LYS 17 HB2 -0.03 0.19 -0.29 -0.04 1.87 1.70 2jubA7 LYS 17 HB3 -0.03 -0.04 -0.14 -0.04 1.79 1.54 2jubA7 LYS 17 HG2 -0.03 -0.07 -0.13 -0.04 1.46 1.18 2jubA7 LYS 17 HG3 -0.04 0.01 -0.01 -0.04 1.46 1.38 2jubA7 LYS 17 HD2 -0.03 0.07 0.00 -0.04 1.69 1.70 2jubA7 LYS 17 HD3 -0.03 0.02 -0.03 -0.04 1.68 1.59 2jubA7 LYS 17 HE2 -0.02 -0.03 -0.09 -0.04 2.99 2.81 2jubA7 LYS 17 HE3 -0.02 -0.04 -0.06 -0.04 2.99 2.83 2jubA7 PRO 18 HA -0.02 0.12 0.61 -0.51 4.44 4.65 2jubA7 PRO 18 HB2 -0.00 0.08 0.00 -0.04 2.28 2.32 2jubA7 PRO 18 HB3 -0.01 0.06 0.02 -0.04 2.02 2.05 2jubA7 PRO 18 HG2 0.00 0.12 0.20 -0.04 2.03 2.31 2jubA7 PRO 18 HG3 -0.01 0.14 0.08 -0.04 2.03 2.20 2jubA7 PRO 18 HD2 0.00 -0.34 0.35 -0.04 3.68 3.66 2jubA7 PRO 18 HD3 -0.01 0.27 0.16 -0.04 3.65 4.02 2jubA7 MET 19 H -0.02 0.38 0.16 -0.55 8.47 8.45 2jubA7 MET 19 HA 0.02 0.14 0.87 -0.75 4.52 4.79 2jubA7 MET 19 HB2 -0.02 -0.02 -0.23 -0.04 2.15 1.84 2jubA7 MET 19 HB3 -0.03 0.06 -0.02 -0.04 2.03 2.00 2jubA7 MET 19 HG2 0.04 0.04 -0.01 -0.04 2.63 2.66 2jubA7 MET 19 HG3 0.01 -0.19 -0.17 -0.04 2.56 2.17 2jubA7 MET 19 HE3 0.03 -0.00 -0.31 -0.04 2.10 1.78 2jubA7 ILE 20 H 0.01 0.23 0.07 -0.55 8.25 8.01 2jubA7 ILE 20 HA 0.00 0.36 0.97 -0.75 4.18 4.75 2jubA7 ILE 20 HB 0.01 0.10 0.05 -0.04 1.89 2.00 2jubA7 ILE 20 HG12 0.00 -0.03 -0.17 -0.04 1.49 1.24 2jubA7 ILE 20 HG13 0.01 -0.08 -0.25 -0.04 1.21 0.85 2jubA7 ILE 20 HG23 0.01 -0.01 -0.25 -0.04 0.93 0.63 2jubA7 ILE 20 HD13 0.01 0.05 -0.06 -0.04 0.88 0.83 2jubA7 SER 21 H 0.00 0.44 0.20 -0.55 8.46 8.56 2jubA7 SER 21 HA 0.01 0.17 0.76 -0.75 4.49 4.67 2jubA7 SER 21 HB2 0.00 0.03 0.21 -0.04 3.95 4.15 2jubA7 SER 21 HB3 0.01 -0.07 0.10 -0.04 3.93 3.92 2jubA7 LEU 22 H 0.01 0.34 0.10 -0.55 8.37 8.27 2jubA7 LEU 22 HA 0.01 0.06 0.34 -0.75 4.35 4.00 2jubA7 LEU 22 HB2 0.01 0.05 0.06 -0.04 1.64 1.71 2jubA7 LEU 22 HB3 0.01 0.07 0.06 -0.04 1.64 1.74 2jubA7 LEU 22 HG 0.01 0.04 0.09 -0.04 1.64 1.75 2jubA7 LEU 22 HD13 0.01 -0.06 -0.20 -0.04 0.93 0.64 2jubA7 LEU 22 HD23 0.01 0.00 -0.16 -0.04 0.89 0.70 2jubA7 VAL 23 H 0.01 -0.07 -1.03 -0.55 8.24 6.59 2jubA7 VAL 23 HA 0.01 0.07 0.35 -0.75 4.13 3.81 2jubA7 VAL 23 HB 0.01 -0.04 0.03 -0.04 2.12 2.08 2jubA7 VAL 23 HG13 0.01 0.02 -0.10 -0.04 0.97 0.85 2jubA7 VAL 23 HG23 0.01 -0.01 -0.00 -0.04 0.95 0.91 2jubA7 ASP 24 H 0.00 0.15 -0.12 -0.55 8.40 7.88 2jubA7 ASP 24 HA 0.00 0.20 0.68 -0.75 4.63 4.76 2jubA7 ASP 24 HB2 0.00 -0.05 -0.09 -0.04 2.71 2.53 2jubA7 ASP 24 HB3 0.00 0.02 0.10 -0.04 2.70 2.78 2jubA7 GLY 25 H 0.00 0.09 -0.05 -0.55 8.43 7.93 2jubA7 GLY 25 HA2 0.00 -0.06 0.26 -0.51 4.01 3.70 2jubA7 GLY 25 HA3 0.00 0.09 0.39 -0.51 4.01 3.98 2jubA7 GLU 26 H 0.00 0.10 0.08 -0.55 8.60 8.23 2jubA7 GLU 26 HA -0.00 0.17 0.72 -0.75 4.29 4.42 2jubA7 GLU 26 HB2 -0.00 -0.12 -0.03 -0.04 2.09 1.89 2jubA7 GLU 26 HB3 -0.00 0.07 -0.09 -0.04 1.99 1.93 2jubA7 GLU 26 HG2 -0.00 -0.03 -0.10 -0.04 2.34 2.17 2jubA7 GLU 26 HG3 -0.00 0.11 0.02 -0.04 2.34 2.43 2jubA7 GLU 27 H -0.00 0.19 0.12 -0.55 8.60 8.36 2jubA7 GLU 27 HA -0.00 0.11 0.65 -0.75 4.29 4.29 2jubA7 GLU 27 HB2 -0.01 0.01 0.15 -0.04 2.09 2.21 2jubA7 GLU 27 HB3 -0.01 -0.01 -0.01 -0.04 1.99 1.92 2jubA7 GLU 27 HG2 -0.00 0.04 -0.08 -0.04 2.34 2.25 2jubA7 GLU 27 HG3 -0.00 -0.03 -0.08 -0.04 2.34 2.19 2jubA7 ILE 28 H -0.01 0.37 0.15 -0.55 8.25 8.21 2jubA7 ILE 28 HA -0.02 0.21 0.87 -0.75 4.18 4.48 2jubA7 ILE 28 HB -0.03 0.04 0.31 -0.04 1.89 2.18 2jubA7 ILE 28 HG12 -0.02 0.04 -0.19 -0.04 1.49 1.29 2jubA7 ILE 28 HG13 -0.01 0.02 -0.41 -0.04 1.21 0.76 2jubA7 ILE 28 HG23 -0.04 -0.03 -0.06 -0.04 0.93 0.76 2jubA7 ILE 28 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.74 2jubA7 LYS 29 H -0.02 0.22 -0.09 -0.55 8.42 7.98 2jubA7 LYS 29 HA -0.02 0.17 0.49 -0.75 4.32 4.20 2jubA7 LYS 29 HB2 -0.02 0.02 0.12 -0.04 1.87 1.95 2jubA7 LYS 29 HB3 -0.02 0.03 0.15 -0.04 1.79 1.91 2jubA7 LYS 29 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.35 2jubA7 LYS 29 HG3 -0.01 -0.06 -0.02 -0.04 1.46 1.32 2jubA7 LYS 29 HD2 -0.01 0.02 0.01 -0.04 1.69 1.66 2jubA7 LYS 29 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.64 2jubA7 LYS 29 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2jubA7 LYS 29 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.94 2jubA7 GLY 30 H -0.04 0.61 -0.72 -0.55 8.43 7.74 2jubA7 GLY 30 HA2 -0.05 0.15 0.57 -0.51 4.01 4.17 2jubA7 GLY 30 HA3 -0.05 -0.02 0.24 -0.51 4.01 3.67 2jubA7 THR 31 H -0.06 0.48 0.32 -0.55 8.28 8.47 2jubA7 THR 31 HA -0.14 0.14 0.72 -0.75 4.39 4.35 2jubA7 THR 31 HB -0.06 0.02 0.09 -0.04 4.32 4.33 2jubA7 THR 31 HG23 -0.11 -0.05 -0.06 -0.04 1.22 0.95 2jubA7 VAL 32 H -0.30 0.24 0.05 -0.55 8.24 7.68 2jubA7 VAL 32 HA -0.12 0.10 0.69 -0.75 4.13 4.05 2jubA7 VAL 32 HB -0.20 -0.01 -0.09 -0.04 2.12 1.78 2jubA7 VAL 32 HG13 -0.09 -0.03 -0.52 -0.04 0.97 0.28 2jubA7 VAL 32 HG23 -0.70 0.01 0.04 -0.04 0.95 0.26 2jubA7 TYR 33 H 0.03 0.19 -0.04 -0.55 8.29 7.91 2jubA7 TYR 33 HA 0.03 0.02 0.18 -0.75 4.56 4.03 2jubA7 TYR 33 HB2 0.06 0.08 0.14 -0.04 3.06 3.29 2jubA7 TYR 33 HB3 0.03 -0.05 -0.00 -0.04 2.98 2.91 2jubA7 TYR 33 HD2 0.09 -0.05 -0.14 -0.04 7.15 7.02 2jubA7 TYR 33 HE2 0.07 -0.05 -0.13 -0.04 6.85 6.70 2jubA7 LEU 34 H -0.23 -0.11 -1.11 -0.55 8.37 6.37 2jubA7 LEU 34 HA 0.05 0.03 0.90 -0.75 4.35 4.58 2jubA7 LEU 34 HB2 -0.52 0.15 0.08 -0.04 1.64 1.30 2jubA7 LEU 34 HB3 -0.27 -0.04 0.12 -0.04 1.64 1.41 2jubA7 LEU 34 HG -1.10 -0.01 0.07 -0.04 1.64 0.55 2jubA7 LEU 34 HD13 -0.59 0.02 -0.00 -0.04 0.93 0.32 2jubA7 LEU 34 HD23 -0.11 -0.02 -0.18 -0.04 0.89 0.54 2jubA7 GLY 35 H 0.29 -0.12 0.22 -0.55 8.43 8.27 2jubA7 GLY 35 HA2 0.10 0.06 0.25 -0.51 4.01 3.90 2jubA7 GLY 35 HA3 0.04 0.20 0.76 -0.51 4.01 4.51 2jubA7 ASP 36 H 0.23 -0.23 0.21 -0.55 8.40 8.06 2jubA7 ASP 36 HA 0.05 0.16 0.65 -0.75 4.63 4.73 2jubA7 ASP 36 HB2 0.09 -0.03 -0.05 -0.04 2.71 2.67 2jubA7 ASP 36 HB3 0.03 0.01 -0.02 -0.04 2.70 2.68 2jubA7 GLY 37 H 0.17 -0.03 0.31 -0.55 8.43 8.32 2jubA7 GLY 37 HA2 -0.15 0.03 0.42 -0.51 4.01 3.79 2jubA7 GLY 37 HA3 -0.07 0.09 0.52 -0.51 4.01 4.04 2jubA7 TRP 38 H 0.37 -0.32 0.35 -0.55 7.97 7.83 2jubA7 TRP 38 HA 0.13 0.45 0.57 -0.75 4.62 5.02 2jubA7 TRP 38 HB2 0.25 0.00 0.05 -0.04 3.23 3.50 2jubA7 TRP 38 HB3 0.19 0.15 0.28 -0.04 3.23 3.81 2jubA7 TRP 38 HD1 0.02 -0.36 0.26 -0.04 7.22 7.09 2jubA7 TRP 38 HE1 0.00 0.01 0.01 -0.04 10.20 10.18 2jubA7 TRP 38 HE3 0.09 0.02 -0.30 -0.04 7.59 7.36 2jubA7 TRP 38 HZ2 0.01 0.00 -0.01 -0.04 7.44 7.39 2jubA7 TRP 38 HZ3 0.04 -0.00 -0.06 -0.04 7.13 7.07 2jubA7 TRP 38 HH2 0.01 0.00 -0.02 -0.04 7.19 7.15 2jubA7 SER 39 H 0.21 0.36 0.24 -0.55 8.46 8.73 2jubA7 SER 39 HA -0.15 0.08 0.74 -0.75 4.49 4.40 2jubA7 SER 39 HB2 -0.04 -0.10 -0.00 -0.04 3.95 3.77 2jubA7 SER 39 HB3 -0.07 -0.06 0.03 -0.04 3.93 3.78 2jubA7 ALA 40 H 0.11 0.29 0.23 -0.55 8.40 8.48 2jubA7 ALA 40 HA 0.08 0.14 0.63 -0.75 4.34 4.43 2jubA7 ALA 40 HB3 0.19 0.02 -0.03 -0.04 1.41 1.55 2jubA7 LYS 41 H 0.08 0.56 0.37 -0.55 8.42 8.87 2jubA7 LYS 41 HA 0.08 0.11 0.70 -0.75 4.32 4.46 2jubA7 LYS 41 HB2 0.04 0.04 0.07 -0.04 1.87 1.97 2jubA7 LYS 41 HB3 0.04 0.06 -0.16 -0.04 1.79 1.70 2jubA7 LYS 41 HG2 0.05 -0.01 0.09 -0.04 1.46 1.54 2jubA7 LYS 41 HG3 0.04 -0.02 -0.20 -0.04 1.46 1.24 2jubA7 LYS 41 HD2 0.02 0.04 -0.06 -0.04 1.69 1.65 2jubA7 LYS 41 HD3 0.03 0.00 -0.09 -0.04 1.68 1.58 2jubA7 LYS 41 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.90 2jubA7 LYS 41 HE3 0.03 0.00 -0.07 -0.04 2.99 2.91 2jubA7 LYS 42 H 0.05 0.19 0.16 -0.55 8.42 8.27 2jubA7 LYS 42 HA 0.04 0.04 0.87 -0.75 4.32 4.52 2jubA7 LYS 42 HB2 0.04 0.07 0.13 -0.04 1.87 2.06 2jubA7 LYS 42 HB3 0.03 -0.10 0.04 -0.04 1.79 1.73 2jubA7 LYS 42 HG2 0.05 0.00 -0.09 -0.04 1.46 1.39 2jubA7 LYS 42 HG3 0.06 0.01 -0.03 -0.04 1.46 1.46 2jubA7 LYS 42 HD2 0.03 0.03 -0.01 -0.04 1.69 1.71 2jubA7 LYS 42 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.60 2jubA7 LYS 42 HE2 0.03 0.03 -0.04 -0.04 2.99 2.96 2jubA7 LYS 42 HE3 0.05 -0.00 -0.07 -0.04 2.99 2.92 2jubA7 ASP 43 H 0.03 0.21 0.23 -0.55 8.40 8.32 2jubA7 ASP 43 HA 0.01 0.19 0.82 -0.75 4.63 4.91 2jubA7 ASP 43 HB2 0.01 -0.03 0.01 -0.04 2.71 2.67 2jubA7 ASP 43 HB3 0.00 0.12 0.04 -0.04 2.70 2.83 2jubA7 GLY 44 H 0.02 -0.11 -0.03 -0.55 8.43 7.76 2jubA7 GLY 44 HA2 0.01 -0.06 0.36 -0.51 4.01 3.81 2jubA7 GLY 44 HA3 0.01 0.25 0.64 -0.51 4.01 4.40 2jubA7 ALA 45 H 0.01 0.10 0.11 -0.55 8.40 8.06 2jubA7 ALA 45 HA -0.00 -0.04 0.36 -0.75 4.34 3.90 2jubA7 ALA 45 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 2jubA7 THR 46 H 0.00 -0.04 -0.45 -0.55 8.28 7.24 2jubA7 THR 46 HA -0.00 0.02 0.48 -0.75 4.39 4.13 2jubA7 THR 46 HB -0.03 -0.00 -0.14 -0.04 4.32 4.11 2jubA7 THR 46 HG23 -0.04 0.02 -0.20 -0.04 1.22 0.96 2jubA7 ILE 47 H 0.04 0.43 0.09 -0.55 8.25 8.26 2jubA7 ILE 47 HA 0.05 -0.00 0.84 -0.75 4.18 4.31 2jubA7 ILE 47 HB 0.07 0.01 0.03 -0.04 1.89 1.96 2jubA7 ILE 47 HG12 0.05 0.03 -0.10 -0.04 1.49 1.42 2jubA7 ILE 47 HG13 0.06 0.06 -0.04 -0.04 1.21 1.24 2jubA7 ILE 47 HG23 0.08 0.02 -0.14 -0.04 0.93 0.85 2jubA7 ILE 47 HD13 0.04 -0.06 -0.17 -0.04 0.88 0.65 2jubA7 VAL 48 H 0.06 0.44 0.34 -0.55 8.24 8.53 2jubA7 VAL 48 HA 0.12 0.15 0.90 -0.75 4.13 4.54 2jubA7 VAL 48 HB 0.06 -0.01 0.22 -0.04 2.12 2.35 2jubA7 VAL 48 HG13 0.08 -0.00 -0.08 -0.04 0.97 0.92 2jubA7 VAL 48 HG23 0.07 0.01 -0.07 -0.04 0.95 0.92 2jubA7 ILE 49 H 0.02 0.51 0.36 -0.55 8.25 8.60 2jubA7 ILE 49 HA 0.02 0.24 0.98 -0.75 4.18 4.66 2jubA7 ILE 49 HB 0.06 -0.03 -0.20 -0.04 1.89 1.68 2jubA7 ILE 49 HG12 -0.08 0.20 0.09 -0.04 1.49 1.66 2jubA7 ILE 49 HG13 -0.00 -0.07 -0.12 -0.04 1.21 0.98 2jubA7 ILE 49 HG23 -0.05 -0.01 -0.10 -0.04 0.93 0.73 2jubA7 ILE 49 HD13 -0.81 -0.02 -0.49 -0.04 0.88 -0.47 2jubA7 SER 50 H -0.04 0.58 0.32 -0.55 8.46 8.78 2jubA7 SER 50 HA -0.11 0.13 0.95 -0.75 4.49 4.71 2jubA7 SER 50 HB2 -0.04 -0.04 -0.17 -0.04 3.95 3.66 2jubA7 SER 50 HB3 -0.05 0.22 0.13 -0.04 3.93 4.20 2jubA7 PRO 51 HA -0.23 0.05 0.34 -0.51 4.44 4.09 2jubA7 PRO 51 HB2 -0.01 -0.02 0.13 -0.04 2.28 2.35 2jubA7 PRO 51 HB3 -0.04 0.02 0.13 -0.04 2.02 2.09 2jubA7 PRO 51 HG2 -0.08 -0.07 0.20 -0.04 2.03 2.04 2jubA7 PRO 51 HG3 -0.05 0.08 0.15 -0.04 2.03 2.17 2jubA7 PRO 51 HD2 -0.08 0.25 0.30 -0.04 3.68 4.12 2jubA7 PRO 51 HD3 -0.12 0.13 0.17 -0.04 3.65 3.79 2jubA7 ALA 52 H -0.05 0.07 0.07 -0.55 8.40 7.95 2jubA7 ALA 52 HA 0.07 0.05 0.53 -0.75 4.34 4.23 2jubA7 ALA 52 HB3 -0.06 -0.03 -0.06 -0.04 1.41 1.23 2jubA7 GLU 53 H -0.12 0.04 0.00 -0.55 8.60 7.98 2jubA7 GLU 53 HA -0.07 0.27 0.39 -0.75 4.29 4.13 2jubA7 GLU 53 HB2 -0.16 -0.13 -0.33 -0.04 2.09 1.43 2jubA7 GLU 53 HB3 -0.11 -0.14 -0.01 -0.04 1.99 1.69 2jubA7 GLU 53 HG2 -0.09 0.41 0.12 -0.04 2.34 2.74 2jubA7 GLU 53 HG3 -0.08 -0.10 -0.05 -0.04 2.34 2.07 2jubA7 GLU 54 H -0.04 0.17 -0.06 -0.55 8.60 8.12 2jubA7 GLU 54 HA 0.05 0.06 0.44 -0.75 4.29 4.08 2jubA7 GLU 54 HB2 -0.01 0.13 -0.36 -0.04 2.09 1.81 2jubA7 GLU 54 HB3 0.00 -0.02 -0.03 -0.04 1.99 1.90 2jubA7 GLU 54 HG2 0.04 -0.01 -0.44 -0.04 2.34 1.88 2jubA7 GLU 54 HG3 0.03 0.09 -0.43 -0.04 2.34 1.99 2jubA7 THR 55 H 0.26 0.18 0.03 -0.55 8.28 8.21 2jubA7 THR 55 HA 0.07 0.24 0.84 -0.75 4.39 4.78 2jubA7 THR 55 HB 0.08 0.05 0.09 -0.04 4.32 4.50 2jubA7 THR 55 HG23 0.06 0.01 -0.20 -0.04 1.22 1.05 2jubA7 ALA 56 H 0.03 0.20 0.11 -0.55 8.40 8.19 2jubA7 ALA 56 HA 0.00 0.10 0.34 -0.75 4.34 4.02 2jubA7 ALA 56 HB3 -0.01 0.02 0.08 -0.04 1.41 1.45 2jubA7 LEU 57 H -0.02 -0.12 -0.84 -0.55 8.37 6.85 2jubA7 LEU 57 HA -0.25 0.12 0.59 -0.75 4.35 4.06 2jubA7 LEU 57 HB2 -0.27 -0.09 0.00 -0.04 1.64 1.25 2jubA7 LEU 57 HB3 -0.67 0.02 0.11 -0.04 1.64 1.06 2jubA7 LEU 57 HG -0.16 0.05 0.01 -0.04 1.64 1.50 2jubA7 LEU 57 HD13 -0.06 -0.01 -0.20 -0.04 0.93 0.63 2jubA7 LEU 57 HD23 -0.05 -0.00 -0.01 -0.04 0.89 0.78 2jubA7 PHE 58 H 0.01 1.01 -0.06 -0.55 8.34 8.75 2jubA7 PHE 58 HA -0.01 0.18 0.73 -0.75 4.62 4.76 2jubA7 PHE 58 HB2 -0.02 -0.28 0.07 -0.04 3.15 2.88 2jubA7 PHE 58 HB3 -0.02 -0.04 0.20 -0.04 3.06 3.16 2jubA7 PHE 58 HD2 -0.01 -0.06 -0.04 -0.04 7.28 7.13 2jubA7 PHE 58 HE2 -0.00 0.01 -0.07 -0.04 7.38 7.28 2jubA7 PHE 58 HZ -0.00 -0.04 -0.10 -0.04 7.32 7.14 2jubA7 LYS 59 H 0.18 0.19 0.19 -0.55 8.42 8.44 2jubA7 LYS 59 HA 0.03 0.11 0.63 -0.75 4.32 4.34 2jubA7 LYS 59 HB2 -0.02 -0.00 0.12 -0.04 1.87 1.93 2jubA7 LYS 59 HB3 0.01 0.10 -0.17 -0.04 1.79 1.69 2jubA7 LYS 59 HG2 0.06 -0.11 -0.03 -0.04 1.46 1.34 2jubA7 LYS 59 HG3 0.00 0.08 -0.16 -0.04 1.46 1.35 2jubA7 LYS 59 HD2 -0.02 0.04 -0.01 -0.04 1.69 1.65 2jubA7 LYS 59 HD3 0.00 0.01 -0.06 -0.04 1.68 1.59 2jubA7 LYS 59 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 2jubA7 LYS 59 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 2jubA7 ALA 60 H -0.04 0.10 0.11 -0.55 8.40 8.03 2jubA7 ALA 60 HA -0.05 0.17 0.68 -0.75 4.34 4.38 2jubA7 ALA 60 HB3 -0.06 0.00 -0.02 -0.04 1.41 1.29 2jubA7 LYS 61 H -0.11 0.39 0.23 -0.55 8.42 8.38 2jubA7 LYS 61 HA -0.21 0.10 0.82 -0.75 4.32 4.28 2jubA7 LYS 61 HB2 -0.10 0.00 -0.09 -0.04 1.87 1.64 2jubA7 LYS 61 HB3 -0.11 0.10 0.10 -0.04 1.79 1.84 2jubA7 LYS 61 HG2 -0.03 -0.00 -0.23 -0.04 1.46 1.16 2jubA7 LYS 61 HG3 -0.05 0.00 0.06 -0.04 1.46 1.43 2jubA7 LYS 61 HD2 -0.05 -0.01 -0.04 -0.04 1.69 1.55 2jubA7 LYS 61 HD3 -0.06 -0.03 -0.11 -0.04 1.68 1.43 2jubA7 LYS 61 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.87 2jubA7 LYS 61 HE3 0.03 0.00 -0.09 -0.04 2.99 2.89 2jubA7 HIS 62 H -0.16 0.16 0.10 -0.55 8.41 7.97 2jubA7 HIS 62 HA 0.00 0.17 0.85 -0.75 4.63 4.90 2jubA7 HIS 62 HB2 0.00 -0.02 0.17 -0.04 3.26 3.38 2jubA7 HIS 62 HB3 -0.00 0.03 -0.03 -0.04 3.20 3.15 2jubA7 HIS 62 HD2 0.00 0.04 -0.13 -0.04 6.97 6.83 2jubA7 HIS 62 HE1 0.00 0.02 -0.05 -0.04 7.75 7.67 2jubA7 ILE 63 H 0.10 0.49 0.27 -0.55 8.25 8.55 2jubA7 ILE 63 HA 0.13 0.08 0.67 -0.75 4.18 4.30 2jubA7 ILE 63 HB 0.08 0.08 0.08 -0.04 1.89 2.09 2jubA7 ILE 63 HG12 0.13 -0.00 -0.08 -0.04 1.49 1.50 2jubA7 ILE 63 HG13 0.05 0.02 -0.19 -0.04 1.21 1.05 2jubA7 ILE 63 HG23 0.12 -0.05 -0.23 -0.04 0.93 0.72 2jubA7 ILE 63 HD13 0.12 0.00 -0.14 -0.04 0.88 0.81 2jubA7 SER 64 H -0.04 0.15 0.17 -0.55 8.46 8.20 2jubA7 SER 64 HA -0.05 0.19 0.52 -0.75 4.49 4.39 2jubA7 SER 64 HB2 -0.17 0.01 0.16 -0.04 3.95 3.91 2jubA7 SER 64 HB3 -0.32 0.15 0.15 -0.04 3.93 3.86 2jubA7 ALA 65 H -0.03 0.33 0.12 -0.55 8.40 8.28 2jubA7 ALA 65 HA 0.02 0.05 0.34 -0.75 4.34 4.01 2jubA7 ALA 65 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 2jubA7 ALA 66 H -0.01 0.14 -0.05 -0.55 8.40 7.93 2jubA7 ALA 66 HA 0.04 0.10 0.38 -0.75 4.34 4.10 2jubA7 ALA 66 HB3 0.04 0.03 0.07 -0.04 1.41 1.50 2jubA7 HIS 67 H 0.08 -0.01 -0.50 -0.55 8.41 7.43 2jubA7 HIS 67 HA 0.02 0.09 0.38 -0.75 4.63 4.36 2jubA7 HIS 67 HB2 0.03 0.05 0.11 -0.04 3.26 3.41 2jubA7 HIS 67 HB3 0.03 0.04 0.00 -0.04 3.20 3.24 2jubA7 HIS 67 HD2 0.02 -0.04 -0.10 -0.04 6.97 6.79 2jubA7 HIS 67 HE1 0.02 0.05 0.04 -0.04 7.75 7.81 2jubA7 LEU 68 H 0.11 0.40 -0.39 -0.55 8.37 7.95 2jubA7 LEU 68 HA 0.08 0.00 0.36 -0.75 4.35 4.03 2jubA7 LEU 68 HB2 0.06 -0.05 0.08 -0.04 1.64 1.69 2jubA7 LEU 68 HB3 0.04 0.17 0.14 -0.04 1.64 1.95 2jubA7 LEU 68 HG 0.04 -0.07 -0.03 -0.04 1.64 1.53 2jubA7 LEU 68 HD13 0.02 0.00 -0.23 -0.04 0.93 0.68 2jubA7 LEU 68 HD23 0.05 -0.01 0.00 -0.04 0.89 0.89 2jubA7 LYS 69 H 0.05 0.38 -0.29 -0.55 8.42 8.01 2jubA7 LYS 69 HA 0.01 -0.00 0.37 -0.75 4.32 3.94 2jubA7 LYS 69 HB2 0.04 0.22 0.17 -0.04 1.87 2.26 2jubA7 LYS 69 HB3 0.02 -0.02 0.04 -0.04 1.79 1.79 2jubA7 LYS 69 HG2 0.02 -0.02 0.03 -0.04 1.46 1.44 2jubA7 LYS 69 HG3 0.03 0.05 0.08 -0.04 1.46 1.58 2jubA7 LYS 69 HD2 0.03 -0.02 0.06 -0.04 1.69 1.72 2jubA7 LYS 69 HD3 0.02 0.02 0.02 -0.04 1.68 1.69 2jubA7 LYS 69 HE2 0.02 -0.06 -0.08 -0.04 2.99 2.83 2jubA7 LYS 69 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.94 2jubA7 ILE 70 H 0.04 0.32 -0.31 -0.55 8.25 7.75 2jubA7 ILE 70 HA -0.01 0.01 0.42 -0.75 4.18 3.84 2jubA7 ILE 70 HB -0.02 0.19 0.22 -0.04 1.89 2.24 2jubA7 ILE 70 HG12 -0.02 -0.01 0.05 -0.04 1.49 1.46 2jubA7 ILE 70 HG13 0.02 -0.01 0.07 -0.04 1.21 1.25 2jubA7 ILE 70 HG23 -0.04 0.02 -0.00 -0.04 0.93 0.86 2jubA7 ILE 70 HD13 -0.11 -0.01 0.04 -0.04 0.88 0.76 2jubA7 ILE 71 H 0.01 0.33 -0.25 -0.55 8.25 7.79 2jubA7 ILE 71 HA -0.05 0.02 0.37 -0.75 4.18 3.77 2jubA7 ILE 71 HB 0.00 0.22 0.16 -0.04 1.89 2.23 2jubA7 ILE 71 HG12 0.01 -0.06 -0.03 -0.04 1.49 1.38 2jubA7 ILE 71 HG13 0.04 0.08 0.04 -0.04 1.21 1.33 2jubA7 ILE 71 HG23 -0.09 -0.03 -0.11 -0.04 0.93 0.67 2jubA7 ILE 71 HD13 0.15 -0.02 -0.06 -0.04 0.88 0.90 2jubA7 ALA 72 H -0.01 0.35 -0.25 -0.55 8.40 7.94 2jubA7 ALA 72 HA -0.05 -0.06 0.39 -0.75 4.34 3.87 2jubA7 ALA 72 HB3 -0.02 0.02 0.07 -0.04 1.41 1.45 2jubA7 LYS 73 H -0.02 0.35 -0.19 -0.55 8.42 8.01 2jubA7 LYS 73 HA -0.02 0.04 0.36 -0.75 4.32 3.95 2jubA7 LYS 73 HB2 -0.02 0.10 0.15 -0.04 1.87 2.07 2jubA7 LYS 73 HB3 -0.02 -0.05 0.02 -0.04 1.79 1.70 2jubA7 LYS 73 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.39 2jubA7 LYS 73 HG3 -0.01 0.21 0.08 -0.04 1.46 1.70 2jubA7 LYS 73 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 2jubA7 LYS 73 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 2jubA7 LYS 73 HE2 0.00 -0.04 -0.15 -0.04 2.99 2.76 2jubA7 LYS 73 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.87 2jubA7 ASN 74 H -0.04 0.37 -0.22 -0.55 8.53 8.10 2jubA7 ASN 74 HA -0.04 0.06 0.50 -0.75 4.76 4.52 2jubA7 ASN 74 HB2 -0.07 -0.11 0.12 -0.04 2.88 2.78 2jubA7 ASN 74 HB3 -0.06 -0.07 -0.08 -0.04 2.79 2.53 2jubA7 ASN 74 HD21 -0.04 -0.10 0.10 -0.04 7.03 6.95 2jubA7 ASN 74 HD22 -0.05 -0.02 0.09 -0.04 7.74 7.72 2jubA7 LEU 75 H -0.09 0.26 0.07 -0.55 8.37 8.06 2jubA7 LEU 75 HA -0.10 0.10 0.42 -0.75 4.35 4.01 2jubA7 LEU 75 HB2 -0.13 0.09 0.08 -0.04 1.64 1.63 2jubA7 LEU 75 HB3 -0.16 -0.06 -0.02 -0.04 1.64 1.36 2jubA7 LEU 75 HG -0.19 0.05 0.07 -0.04 1.64 1.53 2jubA7 LEU 75 HD13 -0.16 0.01 -0.09 -0.04 0.93 0.65 2jubA7 LEU 75 HD23 -0.33 -0.04 0.01 -0.04 0.89 0.50 2jubA7 LEU 76 H -0.07 0.27 -0.23 -0.55 8.37 7.80 2jubA7 LEU 76 HA -0.05 0.10 0.57 -0.75 4.35 4.21 2jubA7 LEU 76 HB2 -0.06 -0.11 -0.01 -0.04 1.64 1.42 2jubA7 LEU 76 HB3 -0.04 0.14 0.15 -0.04 1.64 1.85 2jubA7 LEU 76 HG -0.03 0.03 0.04 -0.04 1.64 1.63 2jubA7 LEU 76 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.85 2jubA7 LEU 76 HD23 -0.03 -0.03 -0.01 -0.04 0.89 0.79