============================================================================= 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 57.964 -1.921 0.406 -99.200 -91.000 TRP 38 1.040 55.926 4.611 -1.232 -99.200 -91.000 TRP6 38 1.020 55.865 5.832 -3.291 -99.200 -91.000 PHE 58 1.000 60.738 3.148 13.024 -99.200 -91.000 HIS 62 0.900 70.765 5.449 0.342 -99.200 -91.000 HIS 67 0.900 67.532 -1.692 -8.658 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jubA12 ALA 1 HA 0.06 0.08 0.20 -0.75 4.34 3.93 2jubA12 ALA 1 HB3 0.06 -0.05 0.01 -0.04 1.41 1.40 2jubA12 THR 2 H 0.02 -0.15 -0.03 -0.55 8.28 7.57 2jubA12 THR 2 HA 0.01 0.11 0.33 -0.75 4.39 4.10 2jubA12 THR 2 HB -0.00 -0.02 0.11 -0.04 4.32 4.37 2jubA12 THR 2 HG23 0.01 -0.00 0.15 -0.04 1.22 1.34 2jubA12 LEU 3 H -0.02 0.27 0.05 -0.55 8.37 8.12 2jubA12 LEU 3 HA -0.03 0.10 0.42 -0.75 4.35 4.09 2jubA12 LEU 3 HB2 -0.02 0.09 0.10 -0.04 1.64 1.77 2jubA12 LEU 3 HB3 -0.03 -0.04 0.10 -0.04 1.64 1.63 2jubA12 LEU 3 HG -0.03 -0.06 -0.01 -0.04 1.64 1.50 2jubA12 LEU 3 HD13 -0.00 0.03 -0.06 -0.04 0.93 0.86 2jubA12 LEU 3 HD23 -0.04 0.00 -0.32 -0.04 0.89 0.49 2jubA12 THR 4 H -0.09 0.10 -0.12 -0.55 8.28 7.63 2jubA12 THR 4 HA -0.27 0.05 0.32 -0.75 4.39 3.74 2jubA12 THR 4 HB -0.24 -0.01 0.01 -0.04 4.32 4.05 2jubA12 THR 4 HG23 -1.18 0.00 -0.20 -0.04 1.22 -0.20 2jubA12 SER 5 H -0.08 -0.23 -0.26 -0.55 8.46 7.34 2jubA12 SER 5 HA 0.09 0.11 0.42 -0.75 4.49 4.35 2jubA12 SER 5 HB2 0.14 0.06 -0.02 -0.04 3.95 4.08 2jubA12 SER 5 HB3 0.21 0.19 0.05 -0.04 3.93 4.34 2jubA12 GLU 6 H -0.02 0.91 0.07 -0.55 8.60 9.01 2jubA12 GLU 6 HA -0.00 0.06 0.46 -0.75 4.29 4.06 2jubA12 GLU 6 HB2 -0.02 0.02 0.09 -0.04 2.09 2.15 2jubA12 GLU 6 HB3 -0.01 -0.05 0.00 -0.04 1.99 1.89 2jubA12 GLU 6 HG2 0.00 -0.04 0.10 -0.04 2.34 2.36 2jubA12 GLU 6 HG3 0.00 -0.04 -0.02 -0.04 2.34 2.24 2jubA12 VAL 7 H -0.06 0.50 -0.04 -0.55 8.24 8.08 2jubA12 VAL 7 HA -0.04 0.02 0.49 -0.75 4.13 3.85 2jubA12 VAL 7 HB -0.09 0.07 0.17 -0.04 2.12 2.22 2jubA12 VAL 7 HG13 -0.05 -0.02 -0.07 -0.04 0.97 0.79 2jubA12 VAL 7 HG23 -0.03 -0.04 0.11 -0.04 0.95 0.96 2jubA12 ILE 8 H -0.13 0.32 -0.16 -0.55 8.25 7.73 2jubA12 ILE 8 HA -0.15 0.09 0.52 -0.75 4.18 3.89 2jubA12 ILE 8 HB -0.14 0.21 0.23 -0.04 1.89 2.14 2jubA12 ILE 8 HG12 -0.28 -0.05 0.10 -0.04 1.49 1.22 2jubA12 ILE 8 HG13 -0.12 -0.01 0.16 -0.04 1.21 1.20 2jubA12 ILE 8 HG23 0.05 -0.01 -0.08 -0.04 0.93 0.85 2jubA12 ILE 8 HD13 -0.20 -0.02 0.11 -0.04 0.88 0.74 2jubA12 LYS 9 H -0.02 0.36 -0.24 -0.55 8.42 7.97 2jubA12 LYS 9 HA 0.00 0.01 0.34 -0.75 4.32 3.92 2jubA12 LYS 9 HB2 0.00 0.06 0.14 -0.04 1.87 2.03 2jubA12 LYS 9 HB3 0.01 -0.05 -0.01 -0.04 1.79 1.70 2jubA12 LYS 9 HG2 0.04 -0.05 0.03 -0.04 1.46 1.44 2jubA12 LYS 9 HG3 0.06 0.10 0.12 -0.04 1.46 1.70 2jubA12 LYS 9 HD2 0.05 -0.06 -0.02 -0.04 1.69 1.63 2jubA12 LYS 9 HD3 0.03 -0.00 -0.06 -0.04 1.68 1.61 2jubA12 LYS 9 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 2jubA12 LYS 9 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.91 2jubA12 ALA 10 H -0.03 0.38 -0.24 -0.55 8.40 7.96 2jubA12 ALA 10 HA -0.01 -0.02 0.40 -0.75 4.34 3.95 2jubA12 ALA 10 HB3 -0.02 -0.02 0.14 -0.04 1.41 1.47 2jubA12 ASN 11 H -0.09 0.42 -0.48 -0.55 8.53 7.84 2jubA12 ASN 11 HA -0.04 0.06 0.54 -0.75 4.76 4.57 2jubA12 ASN 11 HB2 0.01 0.11 -0.01 -0.04 2.88 2.95 2jubA12 ASN 11 HB3 -0.17 -0.07 -0.07 -0.04 2.79 2.45 2jubA12 ASN 11 HD21 -0.70 0.06 -0.50 -0.04 7.03 5.86 2jubA12 ASN 11 HD22 -0.36 -0.23 -0.30 -0.04 7.74 6.82 2jubA12 LYS 12 H -0.04 0.20 0.03 -0.55 8.42 8.05 2jubA12 LYS 12 HA -0.12 -0.03 0.65 -0.75 4.32 4.08 2jubA12 LYS 12 HB2 -0.02 -0.06 0.03 -0.04 1.87 1.78 2jubA12 LYS 12 HB3 -0.05 0.26 -0.02 -0.04 1.79 1.94 2jubA12 LYS 12 HG2 -0.02 0.02 -0.12 -0.04 1.46 1.29 2jubA12 LYS 12 HG3 -0.01 -0.04 0.10 -0.04 1.46 1.47 2jubA12 LYS 12 HD2 0.01 -0.06 -0.04 -0.04 1.69 1.56 2jubA12 LYS 12 HD3 0.00 0.07 -0.11 -0.04 1.68 1.60 2jubA12 LYS 12 HE2 0.00 0.07 -0.01 -0.04 2.99 3.01 2jubA12 LYS 12 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.92 2jubA12 GLY 13 H -0.01 0.12 0.13 -0.55 8.43 8.13 2jubA12 GLY 13 HA2 0.04 0.01 0.37 -0.51 4.01 3.92 2jubA12 GLY 13 HA3 0.02 0.17 0.63 -0.51 4.01 4.32 2jubA12 ARG 14 H 0.13 0.01 -0.12 -0.55 8.46 7.93 2jubA12 ARG 14 HA 0.05 0.20 0.59 -0.75 4.34 4.43 2jubA12 ARG 14 HB2 0.06 0.11 -0.32 -0.04 1.90 1.71 2jubA12 ARG 14 HB3 0.13 -0.04 0.02 -0.04 1.80 1.88 2jubA12 ARG 14 HG2 0.06 -0.07 0.10 -0.04 1.67 1.72 2jubA12 ARG 14 HG3 0.04 0.05 0.07 -0.04 1.67 1.79 2jubA12 ARG 14 HD2 0.03 -0.01 0.03 -0.04 3.22 3.23 2jubA12 ARG 14 HD3 0.04 0.04 0.01 -0.04 3.22 3.26 2jubA12 GLU 15 H 0.15 0.11 -0.04 -0.55 8.60 8.26 2jubA12 GLU 15 HA -0.11 0.00 0.39 -0.75 4.29 3.82 2jubA12 GLU 15 HB2 0.26 -0.04 0.05 -0.04 2.09 2.32 2jubA12 GLU 15 HB3 0.07 0.02 0.12 -0.04 1.99 2.15 2jubA12 GLU 15 HG2 -0.04 0.06 -0.27 -0.04 2.34 2.05 2jubA12 GLU 15 HG3 -0.23 -0.03 -0.13 -0.04 2.34 1.91 2jubA12 GLY 16 H -0.17 0.12 0.19 -0.55 8.43 8.02 2jubA12 GLY 16 HA2 -0.04 0.15 0.73 -0.51 4.01 4.34 2jubA12 GLY 16 HA3 -0.03 0.01 0.27 -0.51 4.01 3.74 2jubA12 LYS 17 H -0.09 0.14 0.23 -0.55 8.42 8.16 2jubA12 LYS 17 HA -0.15 0.07 0.23 -0.75 4.32 3.71 2jubA12 LYS 17 HB2 -0.06 -0.11 0.04 -0.04 1.87 1.69 2jubA12 LYS 17 HB3 -0.07 0.24 0.06 -0.04 1.79 1.98 2jubA12 LYS 17 HG2 -0.04 -0.15 -0.42 -0.04 1.46 0.81 2jubA12 LYS 17 HG3 -0.03 -0.02 -0.12 -0.04 1.46 1.24 2jubA12 LYS 17 HD2 -0.03 0.07 -0.15 -0.04 1.69 1.54 2jubA12 LYS 17 HD3 -0.02 -0.03 -0.11 -0.04 1.68 1.49 2jubA12 LYS 17 HE2 -0.02 0.01 -0.09 -0.04 2.99 2.85 2jubA12 LYS 17 HE3 -0.03 -0.07 -0.14 -0.04 2.99 2.71 2jubA12 PRO 18 HA -0.02 0.05 0.66 -0.51 4.44 4.63 2jubA12 PRO 18 HB2 0.02 0.06 0.04 -0.04 2.28 2.35 2jubA12 PRO 18 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 2jubA12 PRO 18 HG2 0.04 0.08 0.20 -0.04 2.03 2.31 2jubA12 PRO 18 HG3 0.01 0.07 0.11 -0.04 2.03 2.18 2jubA12 PRO 18 HD2 -0.03 0.06 0.32 -0.04 3.68 4.00 2jubA12 PRO 18 HD3 -0.03 0.18 0.25 -0.04 3.65 4.02 2jubA12 MET 19 H -0.01 0.31 0.23 -0.55 8.47 8.45 2jubA12 MET 19 HA 0.14 0.13 0.78 -0.75 4.52 4.83 2jubA12 MET 19 HB2 -0.01 -0.00 -0.10 -0.04 2.15 2.00 2jubA12 MET 19 HB3 0.00 0.05 0.08 -0.04 2.03 2.12 2jubA12 MET 19 HG2 0.07 0.05 -0.16 -0.04 2.63 2.56 2jubA12 MET 19 HG3 0.18 -0.08 -0.01 -0.04 2.56 2.61 2jubA12 MET 19 HE3 0.05 -0.01 -0.15 -0.04 2.10 1.94 2jubA12 ILE 20 H 0.07 0.19 0.12 -0.55 8.25 8.09 2jubA12 ILE 20 HA 0.02 0.21 0.86 -0.75 4.18 4.52 2jubA12 ILE 20 HB 0.02 0.01 0.13 -0.04 1.89 2.01 2jubA12 ILE 20 HG12 0.04 -0.00 -0.20 -0.04 1.49 1.29 2jubA12 ILE 20 HG13 0.02 0.11 -0.04 -0.04 1.21 1.27 2jubA12 ILE 20 HG23 0.01 -0.02 -0.19 -0.04 0.93 0.68 2jubA12 ILE 20 HD13 0.02 0.01 -0.19 -0.04 0.88 0.68 2jubA12 SER 21 H 0.01 0.41 0.15 -0.55 8.46 8.48 2jubA12 SER 21 HA 0.01 0.16 0.82 -0.75 4.49 4.72 2jubA12 SER 21 HB2 0.00 -0.11 0.09 -0.04 3.95 3.89 2jubA12 SER 21 HB3 0.00 0.11 0.03 -0.04 3.93 4.03 2jubA12 LEU 22 H 0.00 0.37 0.09 -0.55 8.37 8.28 2jubA12 LEU 22 HA 0.00 0.10 0.39 -0.75 4.35 4.09 2jubA12 LEU 22 HB2 -0.00 0.03 -0.08 -0.04 1.64 1.54 2jubA12 LEU 22 HB3 -0.00 0.07 0.07 -0.04 1.64 1.73 2jubA12 LEU 22 HG -0.00 0.03 0.03 -0.04 1.64 1.66 2jubA12 LEU 22 HD13 -0.01 -0.04 0.03 -0.04 0.93 0.86 2jubA12 LEU 22 HD23 -0.01 0.06 -0.01 -0.04 0.89 0.88 2jubA12 VAL 23 H 0.00 -0.03 -0.47 -0.55 8.24 7.20 2jubA12 VAL 23 HA 0.00 0.10 0.36 -0.75 4.13 3.83 2jubA12 VAL 23 HB 0.00 -0.06 0.01 -0.04 2.12 2.03 2jubA12 VAL 23 HG13 -0.00 0.02 -0.09 -0.04 0.97 0.86 2jubA12 VAL 23 HG23 -0.00 -0.01 0.01 -0.04 0.95 0.91 2jubA12 ASP 24 H 0.00 0.06 -0.25 -0.55 8.40 7.66 2jubA12 ASP 24 HA -0.00 0.21 0.74 -0.75 4.63 4.83 2jubA12 ASP 24 HB2 -0.00 -0.06 -0.09 -0.04 2.71 2.52 2jubA12 ASP 24 HB3 -0.00 0.04 0.05 -0.04 2.70 2.74 2jubA12 GLY 25 H 0.00 0.19 -0.00 -0.55 8.43 8.07 2jubA12 GLY 25 HA2 0.00 -0.08 0.27 -0.51 4.01 3.69 2jubA12 GLY 25 HA3 0.00 0.03 0.34 -0.51 4.01 3.87 2jubA12 GLU 26 H 0.00 0.05 0.10 -0.55 8.60 8.20 2jubA12 GLU 26 HA -0.00 0.17 0.75 -0.75 4.29 4.46 2jubA12 GLU 26 HB2 -0.00 -0.12 -0.09 -0.04 2.09 1.84 2jubA12 GLU 26 HB3 -0.00 0.06 -0.08 -0.04 1.99 1.92 2jubA12 GLU 26 HG2 -0.00 0.07 -0.00 -0.04 2.34 2.36 2jubA12 GLU 26 HG3 -0.00 0.13 -0.83 -0.04 2.34 1.60 2jubA12 GLU 27 H -0.00 0.18 0.12 -0.55 8.60 8.35 2jubA12 GLU 27 HA 0.00 0.14 0.67 -0.75 4.29 4.35 2jubA12 GLU 27 HB2 0.00 0.01 0.11 -0.04 2.09 2.18 2jubA12 GLU 27 HB3 -0.00 0.00 0.16 -0.04 1.99 2.12 2jubA12 GLU 27 HG2 0.01 0.04 -0.01 -0.04 2.34 2.34 2jubA12 GLU 27 HG3 0.00 0.02 -0.00 -0.04 2.34 2.32 2jubA12 ILE 28 H -0.00 0.50 0.24 -0.55 8.25 8.44 2jubA12 ILE 28 HA -0.02 0.21 0.77 -0.75 4.18 4.40 2jubA12 ILE 28 HB -0.02 -0.09 0.23 -0.04 1.89 1.96 2jubA12 ILE 28 HG12 -0.01 0.04 -0.18 -0.04 1.49 1.29 2jubA12 ILE 28 HG13 -0.00 0.11 -0.28 -0.04 1.21 0.99 2jubA12 ILE 28 HG23 -0.03 0.01 -0.09 -0.04 0.93 0.78 2jubA12 ILE 28 HD13 -0.01 -0.03 -0.11 -0.04 0.88 0.69 2jubA12 LYS 29 H -0.01 0.22 -0.22 -0.55 8.42 7.85 2jubA12 LYS 29 HA -0.03 -0.05 0.45 -0.75 4.32 3.94 2jubA12 LYS 29 HB2 -0.02 0.05 0.02 -0.04 1.87 1.87 2jubA12 LYS 29 HB3 -0.01 -0.04 0.07 -0.04 1.79 1.77 2jubA12 LYS 29 HG2 -0.01 -0.00 0.09 -0.04 1.46 1.49 2jubA12 LYS 29 HG3 -0.02 0.06 0.15 -0.04 1.46 1.61 2jubA12 LYS 29 HD2 -0.01 0.02 0.02 -0.04 1.69 1.67 2jubA12 LYS 29 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.63 2jubA12 LYS 29 HE2 -0.01 0.01 0.04 -0.04 2.99 2.98 2jubA12 LYS 29 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 2jubA12 GLY 30 H -0.05 0.37 0.51 -0.55 8.43 8.71 2jubA12 GLY 30 HA2 -0.06 -0.02 0.30 -0.51 4.01 3.72 2jubA12 GLY 30 HA3 -0.05 0.16 0.79 -0.51 4.01 4.40 2jubA12 THR 31 H -0.09 0.63 0.57 -0.55 8.28 8.85 2jubA12 THR 31 HA -0.17 0.15 0.83 -0.75 4.39 4.44 2jubA12 THR 31 HB -0.07 -0.04 0.16 -0.04 4.32 4.32 2jubA12 THR 31 HG23 -0.12 -0.06 -0.05 -0.04 1.22 0.95 2jubA12 VAL 32 H -0.33 0.22 0.02 -0.55 8.24 7.60 2jubA12 VAL 32 HA -0.58 0.13 0.70 -0.75 4.13 3.62 2jubA12 VAL 32 HB -0.35 0.01 0.05 -0.04 2.12 1.79 2jubA12 VAL 32 HG13 -0.27 0.02 -0.34 -0.04 0.97 0.34 2jubA12 VAL 32 HG23 -0.31 0.02 -0.02 -0.04 0.95 0.59 2jubA12 TYR 33 H -0.21 0.24 -0.20 -0.55 8.29 7.56 2jubA12 TYR 33 HA -0.02 -0.01 0.21 -0.75 4.56 3.98 2jubA12 TYR 33 HB2 0.27 0.20 -0.04 -0.04 3.06 3.45 2jubA12 TYR 33 HB3 0.12 -0.05 -0.00 -0.04 2.98 3.00 2jubA12 TYR 33 HD2 0.10 0.03 -0.07 -0.04 7.15 7.16 2jubA12 TYR 33 HE2 0.03 0.04 -0.08 -0.04 6.85 6.79 2jubA12 LEU 34 H -0.28 -0.15 -0.90 -0.55 8.37 6.50 2jubA12 LEU 34 HA -0.52 0.12 0.62 -0.75 4.35 3.82 2jubA12 LEU 34 HB2 -0.84 0.07 0.03 -0.04 1.64 0.86 2jubA12 LEU 34 HB3 -0.34 -0.06 0.07 -0.04 1.64 1.27 2jubA12 LEU 34 HG -0.20 0.02 -0.25 -0.04 1.64 1.17 2jubA12 LEU 34 HD13 -0.54 -0.02 0.01 -0.04 0.93 0.34 2jubA12 LEU 34 HD23 -0.31 0.01 -0.02 -0.04 0.89 0.53 2jubA12 GLY 35 H 0.06 0.21 0.04 -0.55 8.43 8.20 2jubA12 GLY 35 HA2 0.02 0.05 0.31 -0.51 4.01 3.88 2jubA12 GLY 35 HA3 -0.00 0.15 0.78 -0.51 4.01 4.43 2jubA12 ASP 36 H 0.04 0.15 -0.22 -0.55 8.40 7.83 2jubA12 ASP 36 HA 0.03 0.01 0.32 -0.75 4.63 4.24 2jubA12 ASP 36 HB2 0.09 0.03 0.13 -0.04 2.71 2.91 2jubA12 ASP 36 HB3 0.02 -0.00 0.08 -0.04 2.70 2.76 2jubA12 GLY 37 H 0.10 0.05 0.11 -0.55 8.43 8.14 2jubA12 GLY 37 HA2 0.06 0.19 0.83 -0.51 4.01 4.58 2jubA12 GLY 37 HA3 0.02 -0.06 0.34 -0.51 4.01 3.81 2jubA12 TRP 38 H 0.27 -0.17 -0.02 -0.55 7.97 7.49 2jubA12 TRP 38 HA 0.03 0.36 0.54 -0.75 4.62 4.79 2jubA12 TRP 38 HB2 0.03 -0.07 0.28 -0.04 3.23 3.43 2jubA12 TRP 38 HB3 0.01 -0.07 0.02 -0.04 3.23 3.15 2jubA12 TRP 38 HD1 0.11 0.27 0.16 -0.04 7.22 7.72 2jubA12 TRP 38 HE1 0.05 -0.10 -0.11 -0.04 10.20 10.00 2jubA12 TRP 38 HE3 0.00 -0.02 -0.12 -0.04 7.59 7.41 2jubA12 TRP 38 HZ2 -0.01 -0.03 -0.11 -0.04 7.44 7.25 2jubA12 TRP 38 HZ3 -0.00 -0.02 -0.09 -0.04 7.13 6.99 2jubA12 TRP 38 HH2 -0.00 -0.03 -0.10 -0.04 7.19 7.02 2jubA12 SER 39 H -0.71 0.34 0.22 -0.55 8.46 7.76 2jubA12 SER 39 HA -0.36 0.06 0.65 -0.75 4.49 4.09 2jubA12 SER 39 HB2 -0.19 -0.14 -0.04 -0.04 3.95 3.54 2jubA12 SER 39 HB3 -0.16 -0.08 0.08 -0.04 3.93 3.72 2jubA12 ALA 40 H -0.36 0.30 0.24 -0.55 8.40 8.03 2jubA12 ALA 40 HA -0.26 0.11 0.63 -0.75 4.34 4.07 2jubA12 ALA 40 HB3 -0.49 0.02 -0.03 -0.04 1.41 0.87 2jubA12 LYS 41 H -0.11 0.59 0.37 -0.55 8.42 8.71 2jubA12 LYS 41 HA -0.07 0.12 0.65 -0.75 4.32 4.27 2jubA12 LYS 41 HB2 -0.04 0.01 0.10 -0.04 1.87 1.89 2jubA12 LYS 41 HB3 -0.07 0.07 -0.19 -0.04 1.79 1.56 2jubA12 LYS 41 HG2 -0.06 0.02 0.03 -0.04 1.46 1.41 2jubA12 LYS 41 HG3 -0.03 -0.04 -0.31 -0.04 1.46 1.05 2jubA12 LYS 41 HD2 -0.03 0.03 -0.07 -0.04 1.69 1.58 2jubA12 LYS 41 HD3 -0.05 0.01 -0.10 -0.04 1.68 1.51 2jubA12 LYS 41 HE2 -0.01 -0.01 -0.10 -0.04 2.99 2.82 2jubA12 LYS 41 HE3 -0.02 0.02 -0.06 -0.04 2.99 2.88 2jubA12 LYS 42 H -0.02 0.20 0.15 -0.55 8.42 8.20 2jubA12 LYS 42 HA 0.00 0.08 0.97 -0.75 4.32 4.62 2jubA12 LYS 42 HB2 0.00 0.03 0.17 -0.04 1.87 2.04 2jubA12 LYS 42 HB3 0.01 0.02 0.07 -0.04 1.79 1.84 2jubA12 LYS 42 HG2 0.01 0.04 -0.12 -0.04 1.46 1.35 2jubA12 LYS 42 HG3 -0.00 -0.05 -0.11 -0.04 1.46 1.26 2jubA12 LYS 42 HD2 0.03 0.03 -0.04 -0.04 1.69 1.66 2jubA12 LYS 42 HD3 0.01 0.00 0.00 -0.04 1.68 1.66 2jubA12 LYS 42 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2jubA12 LYS 42 HE3 0.03 0.02 -0.04 -0.04 2.99 2.96 2jubA12 ASP 43 H 0.01 0.31 0.28 -0.55 8.40 8.45 2jubA12 ASP 43 HA 0.00 0.19 0.77 -0.75 4.63 4.84 2jubA12 ASP 43 HB2 0.02 0.13 0.10 -0.04 2.71 2.92 2jubA12 ASP 43 HB3 0.01 -0.02 0.13 -0.04 2.70 2.78 2jubA12 GLY 44 H 0.01 0.11 -0.09 -0.55 8.43 7.91 2jubA12 GLY 44 HA2 0.01 0.07 0.25 -0.51 4.01 3.83 2jubA12 GLY 44 HA3 0.01 0.14 0.89 -0.51 4.01 4.53 2jubA12 ALA 45 H 0.01 0.22 0.11 -0.55 8.40 8.19 2jubA12 ALA 45 HA 0.01 0.13 0.57 -0.75 4.34 4.30 2jubA12 ALA 45 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 2jubA12 THR 46 H 0.02 0.11 -0.32 -0.55 8.28 7.54 2jubA12 THR 46 HA 0.04 0.06 0.90 -0.75 4.39 4.63 2jubA12 THR 46 HB 0.02 -0.00 -0.02 -0.04 4.32 4.28 2jubA12 THR 46 HG23 0.05 0.02 -0.10 -0.04 1.22 1.15 2jubA12 ILE 47 H 0.06 0.43 0.19 -0.55 8.25 8.38 2jubA12 ILE 47 HA 0.03 0.01 0.96 -0.75 4.18 4.42 2jubA12 ILE 47 HB 0.06 0.12 0.06 -0.04 1.89 2.09 2jubA12 ILE 47 HG12 0.05 -0.12 -0.22 -0.04 1.49 1.16 2jubA12 ILE 47 HG13 0.05 0.05 -0.07 -0.04 1.21 1.19 2jubA12 ILE 47 HG23 0.02 0.04 -0.10 -0.04 0.93 0.85 2jubA12 ILE 47 HD13 0.02 0.02 -0.17 -0.04 0.88 0.71 2jubA12 VAL 48 H -0.00 0.38 0.28 -0.55 8.24 8.36 2jubA12 VAL 48 HA 0.01 0.16 0.88 -0.75 4.13 4.42 2jubA12 VAL 48 HB -0.03 -0.00 0.16 -0.04 2.12 2.20 2jubA12 VAL 48 HG13 -0.06 -0.00 -0.14 -0.04 0.97 0.72 2jubA12 VAL 48 HG23 0.06 -0.02 -0.16 -0.04 0.95 0.79 2jubA12 ILE 49 H -0.06 0.55 0.28 -0.55 8.25 8.48 2jubA12 ILE 49 HA -0.19 0.17 1.00 -0.75 4.18 4.40 2jubA12 ILE 49 HB -0.11 -0.04 -0.15 -0.04 1.89 1.55 2jubA12 ILE 49 HG12 -0.33 0.28 0.03 -0.04 1.49 1.43 2jubA12 ILE 49 HG13 -0.13 -0.05 -0.13 -0.04 1.21 0.86 2jubA12 ILE 49 HG23 0.04 -0.01 -0.09 -0.04 0.93 0.83 2jubA12 ILE 49 HD13 0.19 -0.02 -0.45 -0.04 0.88 0.56 2jubA12 SER 50 H -0.21 0.60 0.21 -0.55 8.46 8.52 2jubA12 SER 50 HA -0.06 0.12 0.93 -0.75 4.49 4.73 2jubA12 SER 50 HB2 -0.07 0.24 -0.08 -0.04 3.95 4.01 2jubA12 SER 50 HB3 -0.08 -0.11 -0.13 -0.04 3.93 3.56 2jubA12 PRO 51 HA 0.25 0.03 0.28 -0.51 4.44 4.49 2jubA12 PRO 51 HB2 -0.12 -0.22 0.22 -0.04 2.28 2.12 2jubA12 PRO 51 HB3 -0.33 0.08 0.09 -0.04 2.02 1.82 2jubA12 PRO 51 HG2 -0.09 0.09 0.18 -0.04 2.03 2.16 2jubA12 PRO 51 HG3 -0.08 -0.07 0.13 -0.04 2.03 1.96 2jubA12 PRO 51 HD2 -0.04 0.21 0.27 -0.04 3.68 4.07 2jubA12 PRO 51 HD3 -0.00 0.17 0.19 -0.04 3.65 3.97 2jubA12 ALA 52 H -0.07 0.05 0.02 -0.55 8.40 7.85 2jubA12 ALA 52 HA 0.11 0.10 0.73 -0.75 4.34 4.53 2jubA12 ALA 52 HB3 -0.05 -0.04 -0.02 -0.04 1.41 1.26 2jubA12 GLU 53 H -0.12 0.02 0.02 -0.55 8.60 7.97 2jubA12 GLU 53 HA -0.07 0.30 0.42 -0.75 4.29 4.19 2jubA12 GLU 53 HB2 -0.18 -0.13 -0.15 -0.04 2.09 1.60 2jubA12 GLU 53 HB3 -0.08 -0.15 0.06 -0.04 1.99 1.79 2jubA12 GLU 53 HG2 -0.04 0.32 0.12 -0.04 2.34 2.70 2jubA12 GLU 53 HG3 -0.06 -0.15 -0.62 -0.04 2.34 1.47 2jubA12 GLU 54 H -0.04 0.22 -0.05 -0.55 8.60 8.19 2jubA12 GLU 54 HA 0.06 -0.03 0.37 -0.75 4.29 3.94 2jubA12 GLU 54 HB2 -0.03 0.19 -0.35 -0.04 2.09 1.87 2jubA12 GLU 54 HB3 -0.01 0.03 -0.06 -0.04 1.99 1.91 2jubA12 GLU 54 HG2 0.05 -0.16 -0.26 -0.04 2.34 1.93 2jubA12 GLU 54 HG3 0.06 0.01 -0.28 -0.04 2.34 2.09 2jubA12 THR 55 H 0.30 0.10 -0.01 -0.55 8.28 8.12 2jubA12 THR 55 HA 0.06 0.30 0.82 -0.75 4.39 4.81 2jubA12 THR 55 HB 0.08 0.10 0.17 -0.04 4.32 4.63 2jubA12 THR 55 HG23 0.07 0.03 -0.18 -0.04 1.22 1.09 2jubA12 ALA 56 H 0.07 0.15 -0.20 -0.55 8.40 7.88 2jubA12 ALA 56 HA 0.01 0.08 0.35 -0.75 4.34 4.02 2jubA12 ALA 56 HB3 0.00 0.02 -0.06 -0.04 1.41 1.32 2jubA12 LEU 57 H 0.04 0.06 -1.17 -0.55 8.37 6.76 2jubA12 LEU 57 HA -0.22 0.19 0.61 -0.75 4.35 4.17 2jubA12 LEU 57 HB2 -0.61 -0.08 -0.06 -0.04 1.64 0.86 2jubA12 LEU 57 HB3 -0.39 0.03 0.10 -0.04 1.64 1.35 2jubA12 LEU 57 HG 0.01 0.14 0.04 -0.04 1.64 1.79 2jubA12 LEU 57 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 2jubA12 LEU 57 HD23 -0.06 -0.02 -0.14 -0.04 0.89 0.62 2jubA12 PHE 58 H 0.06 -0.18 -0.48 -0.55 8.34 7.20 2jubA12 PHE 58 HA -0.02 0.27 0.69 -0.75 4.62 4.81 2jubA12 PHE 58 HB2 -0.03 -0.17 0.00 -0.04 3.15 2.91 2jubA12 PHE 58 HB3 -0.03 0.05 0.16 -0.04 3.06 3.20 2jubA12 PHE 58 HD2 -0.02 -0.14 -0.09 -0.04 7.28 6.98 2jubA12 PHE 58 HE2 -0.01 0.03 -0.09 -0.04 7.38 7.26 2jubA12 PHE 58 HZ -0.01 0.06 -0.12 -0.04 7.32 7.21 2jubA12 LYS 59 H 0.17 0.24 0.18 -0.55 8.42 8.46 2jubA12 LYS 59 HA 0.03 0.07 0.70 -0.75 4.32 4.36 2jubA12 LYS 59 HB2 -0.00 0.01 0.09 -0.04 1.87 1.92 2jubA12 LYS 59 HB3 0.01 0.09 -0.20 -0.04 1.79 1.65 2jubA12 LYS 59 HG2 0.05 -0.11 -0.02 -0.04 1.46 1.34 2jubA12 LYS 59 HG3 0.01 0.14 -0.11 -0.04 1.46 1.46 2jubA12 LYS 59 HD2 0.01 0.02 -0.02 -0.04 1.69 1.65 2jubA12 LYS 59 HD3 0.01 0.00 -0.07 -0.04 1.68 1.58 2jubA12 LYS 59 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 2jubA12 LYS 59 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2jubA12 ALA 60 H -0.04 0.08 0.12 -0.55 8.40 8.01 2jubA12 ALA 60 HA -0.07 0.11 0.46 -0.75 4.34 4.08 2jubA12 ALA 60 HB3 -0.13 -0.01 -0.01 -0.04 1.41 1.22 2jubA12 LYS 61 H -0.13 0.36 0.20 -0.55 8.42 8.30 2jubA12 LYS 61 HA -0.11 0.07 0.91 -0.75 4.32 4.44 2jubA12 LYS 61 HB2 -0.02 -0.04 0.04 -0.04 1.87 1.82 2jubA12 LYS 61 HB3 -0.00 0.17 0.22 -0.04 1.79 2.14 2jubA12 LYS 61 HG2 0.02 0.17 0.06 -0.04 1.46 1.67 2jubA12 LYS 61 HG3 0.02 -0.07 0.13 -0.04 1.46 1.49 2jubA12 LYS 61 HD2 0.09 0.08 -0.05 -0.04 1.69 1.76 2jubA12 LYS 61 HD3 0.08 -0.07 0.03 -0.04 1.68 1.67 2jubA12 LYS 61 HE2 0.22 -0.19 0.04 -0.04 2.99 3.02 2jubA12 LYS 61 HE3 0.05 -0.07 0.11 -0.04 2.99 3.04 2jubA12 HIS 62 H -0.06 0.11 0.15 -0.55 8.41 8.07 2jubA12 HIS 62 HA 0.02 0.17 0.69 -0.75 4.63 4.75 2jubA12 HIS 62 HB2 0.02 0.01 0.07 -0.04 3.26 3.32 2jubA12 HIS 62 HB3 0.02 -0.07 0.07 -0.04 3.20 3.19 2jubA12 HIS 62 HD2 0.01 0.03 0.00 -0.04 6.97 6.97 2jubA12 HIS 62 HE1 0.00 0.01 -0.08 -0.04 7.75 7.64 2jubA12 ILE 63 H 0.16 0.20 0.14 -0.55 8.25 8.20 2jubA12 ILE 63 HA 0.10 -0.00 0.51 -0.75 4.18 4.03 2jubA12 ILE 63 HB 0.08 0.19 -0.30 -0.04 1.89 1.82 2jubA12 ILE 63 HG12 0.15 -0.01 -0.20 -0.04 1.49 1.39 2jubA12 ILE 63 HG13 0.04 -0.02 0.07 -0.04 1.21 1.26 2jubA12 ILE 63 HG23 0.08 0.06 -0.10 -0.04 0.93 0.93 2jubA12 ILE 63 HD13 0.09 0.01 -0.13 -0.04 0.88 0.82 2jubA12 SER 64 H 0.23 0.15 0.15 -0.55 8.46 8.44 2jubA12 SER 64 HA 0.08 0.09 0.54 -0.75 4.49 4.44 2jubA12 SER 64 HB2 0.04 0.04 0.19 -0.04 3.95 4.18 2jubA12 SER 64 HB3 0.16 0.10 0.20 -0.04 3.93 4.34 2jubA12 ALA 65 H 0.03 0.38 0.34 -0.55 8.40 8.60 2jubA12 ALA 65 HA 0.04 0.09 0.35 -0.75 4.34 4.07 2jubA12 ALA 65 HB3 0.01 0.04 0.10 -0.04 1.41 1.53 2jubA12 ALA 66 H -0.03 0.09 -0.16 -0.55 8.40 7.76 2jubA12 ALA 66 HA -0.04 0.12 0.41 -0.75 4.34 4.07 2jubA12 ALA 66 HB3 -0.15 0.02 0.07 -0.04 1.41 1.31 2jubA12 HIS 67 H -0.07 0.07 -0.29 -0.55 8.41 7.57 2jubA12 HIS 67 HA 0.02 0.06 0.40 -0.75 4.63 4.36 2jubA12 HIS 67 HB2 0.04 0.07 0.08 -0.04 3.26 3.41 2jubA12 HIS 67 HB3 0.04 0.07 0.04 -0.04 3.20 3.30 2jubA12 HIS 67 HD2 0.02 0.04 0.04 -0.04 6.97 7.02 2jubA12 HIS 67 HE1 0.02 0.02 0.03 -0.04 7.75 7.78 2jubA12 LEU 68 H 0.09 0.31 -0.70 -0.55 8.37 7.53 2jubA12 LEU 68 HA 0.10 -0.01 0.28 -0.75 4.35 3.97 2jubA12 LEU 68 HB2 0.06 -0.04 0.16 -0.04 1.64 1.78 2jubA12 LEU 68 HB3 0.05 0.08 0.04 -0.04 1.64 1.77 2jubA12 LEU 68 HG 0.08 -0.03 -0.02 -0.04 1.64 1.63 2jubA12 LEU 68 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.88 2jubA12 LEU 68 HD23 0.09 -0.01 -0.01 -0.04 0.89 0.92 2jubA12 LYS 69 H 0.04 0.52 -0.52 -0.55 8.42 7.90 2jubA12 LYS 69 HA 0.03 0.01 0.44 -0.75 4.32 4.04 2jubA12 LYS 69 HB2 0.00 0.16 0.15 -0.04 1.87 2.15 2jubA12 LYS 69 HB3 0.01 -0.04 0.04 -0.04 1.79 1.75 2jubA12 LYS 69 HG2 0.01 -0.03 0.01 -0.04 1.46 1.41 2jubA12 LYS 69 HG3 0.01 0.07 0.11 -0.04 1.46 1.61 2jubA12 LYS 69 HD2 -0.02 -0.02 0.07 -0.04 1.69 1.68 2jubA12 LYS 69 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 2jubA12 LYS 69 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 2jubA12 LYS 69 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.88 2jubA12 ILE 70 H 0.06 0.32 -0.17 -0.55 8.25 7.91 2jubA12 ILE 70 HA 0.02 0.01 0.39 -0.75 4.18 3.85 2jubA12 ILE 70 HB 0.11 -0.07 0.18 -0.04 1.89 2.07 2jubA12 ILE 70 HG12 0.01 0.06 0.05 -0.04 1.49 1.56 2jubA12 ILE 70 HG13 0.04 -0.04 0.05 -0.04 1.21 1.22 2jubA12 ILE 70 HG23 0.05 0.03 -0.06 -0.04 0.93 0.91 2jubA12 ILE 70 HD13 0.05 -0.01 0.04 -0.04 0.88 0.92 2jubA12 ILE 71 H 0.05 0.31 -0.40 -0.55 8.25 7.67 2jubA12 ILE 71 HA -0.03 0.05 0.35 -0.75 4.18 3.80 2jubA12 ILE 71 HB 0.08 0.25 0.14 -0.04 1.89 2.32 2jubA12 ILE 71 HG12 0.06 -0.04 -0.07 -0.04 1.49 1.40 2jubA12 ILE 71 HG13 0.07 0.05 -0.05 -0.04 1.21 1.24 2jubA12 ILE 71 HG23 0.08 -0.02 -0.14 -0.04 0.93 0.81 2jubA12 ILE 71 HD13 0.22 -0.02 -0.08 -0.04 0.88 0.96 2jubA12 ALA 72 H 0.02 0.34 -0.18 -0.55 8.40 8.04 2jubA12 ALA 72 HA -0.01 -0.04 0.41 -0.75 4.34 3.95 2jubA12 ALA 72 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 2jubA12 LYS 73 H -0.00 0.39 -0.34 -0.55 8.42 7.91 2jubA12 LYS 73 HA -0.01 -0.02 0.37 -0.75 4.32 3.90 2jubA12 LYS 73 HB2 -0.01 0.14 0.14 -0.04 1.87 2.10 2jubA12 LYS 73 HB3 -0.01 -0.04 0.00 -0.04 1.79 1.70 2jubA12 LYS 73 HG2 -0.00 -0.05 -0.00 -0.04 1.46 1.36 2jubA12 LYS 73 HG3 0.00 0.23 0.02 -0.04 1.46 1.66 2jubA12 LYS 73 HD2 0.00 -0.07 -0.10 -0.04 1.69 1.48 2jubA12 LYS 73 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 2jubA12 LYS 73 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.95 2jubA12 LYS 73 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2jubA12 ASN 74 H -0.04 0.29 -0.31 -0.55 8.53 7.93 2jubA12 ASN 74 HA -0.05 0.01 0.40 -0.75 4.76 4.36 2jubA12 ASN 74 HB2 -0.08 0.02 0.08 -0.04 2.88 2.86 2jubA12 ASN 74 HB3 -0.10 0.02 0.15 -0.04 2.79 2.82 2jubA12 ASN 74 HD21 -0.07 0.09 -0.03 -0.04 7.03 6.98 2jubA12 ASN 74 HD22 -0.08 0.57 0.04 -0.04 7.74 8.23 2jubA12 LEU 75 H -0.10 0.23 0.03 -0.55 8.37 7.99 2jubA12 LEU 75 HA -0.09 0.03 0.43 -0.75 4.35 3.96 2jubA12 LEU 75 HB2 -0.08 -0.05 0.09 -0.04 1.64 1.56 2jubA12 LEU 75 HB3 -0.10 -0.06 0.01 -0.04 1.64 1.46 2jubA12 LEU 75 HG -0.25 -0.07 0.02 -0.04 1.64 1.30 2jubA12 LEU 75 HD13 -0.21 -0.05 0.00 -0.04 0.93 0.64 2jubA12 LEU 75 HD23 -0.21 -0.02 0.04 -0.04 0.89 0.67 2jubA12 LEU 76 H -0.04 0.19 -0.17 -0.55 8.37 7.80 2jubA12 LEU 76 HA -0.02 0.03 0.33 -0.75 4.35 3.94 2jubA12 LEU 76 HB2 -0.01 0.13 0.06 -0.04 1.64 1.77 2jubA12 LEU 76 HB3 -0.01 -0.09 0.05 -0.04 1.64 1.55 2jubA12 LEU 76 HG -0.02 0.05 0.15 -0.04 1.64 1.79 2jubA12 LEU 76 HD13 0.00 -0.03 -0.00 -0.04 0.93 0.86 2jubA12 LEU 76 HD23 -0.02 -0.04 -0.13 -0.04 0.89 0.66