============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 6 0.900 -1.789 -4.981 77.900 -99.200 -91.000 HIS 49 0.900 5.764 -6.370 69.358 -99.200 -91.000 PHE 50 1.000 1.122 -12.752 76.187 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bjpB1 PRO 1 HA 0.00 -0.10 0.19 -0.51 4.44 4.02 1bjpB1 PRO 1 HB2 -0.00 -0.03 -0.15 -0.04 2.28 2.07 1bjpB1 PRO 1 HB3 0.00 -0.01 -0.00 -0.04 2.02 1.96 1bjpB1 PRO 1 HG2 -0.00 -0.04 -0.12 -0.04 2.03 1.83 1bjpB1 PRO 1 HG3 -0.00 0.02 -0.10 -0.04 2.03 1.90 1bjpB1 PRO 1 HD2 -0.00 -0.01 -0.18 -0.04 3.68 3.45 1bjpB1 PRO 1 HD3 -0.00 -0.01 -0.05 -0.04 3.65 3.55 1bjpB1 ILE 2 H 0.00 0.17 0.12 -0.55 8.25 7.99 1bjpB1 ILE 2 HA -0.00 0.31 1.04 -0.75 4.18 4.77 1bjpB1 ILE 2 HB -0.00 -0.05 0.09 -0.04 1.89 1.89 1bjpB1 ILE 2 HG12 -0.00 -0.01 -0.03 -0.04 1.49 1.41 1bjpB1 ILE 2 HG13 -0.00 0.10 -0.37 -0.04 1.21 0.90 1bjpB1 ILE 2 HG23 -0.01 -0.02 -0.23 -0.04 0.93 0.64 1bjpB1 ILE 2 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.78 1bjpB1 ALA 3 H -0.01 0.68 0.31 -0.55 8.40 8.84 1bjpB1 ALA 3 HA -0.00 0.18 1.07 -0.75 4.34 4.84 1bjpB1 ALA 3 HB3 -0.01 0.00 -0.01 -0.04 1.41 1.35 1bjpB1 GLN 4 H 0.00 0.24 0.16 -0.55 8.47 8.32 1bjpB1 GLN 4 HA -0.05 0.22 0.97 -0.75 4.36 4.75 1bjpB1 GLN 4 HB2 -0.01 0.00 -0.02 -0.04 2.15 2.08 1bjpB1 GLN 4 HB3 0.02 -0.01 0.10 -0.04 2.02 2.08 1bjpB1 GLN 4 HG2 -0.19 -0.03 -0.25 -0.04 2.40 1.90 1bjpB1 GLN 4 HG3 -0.10 0.01 -0.06 -0.04 2.39 2.20 1bjpB1 GLN 4 HE21 -0.01 0.00 -0.07 -0.04 6.97 6.85 1bjpB1 GLN 4 HE22 -0.19 -0.02 -0.13 -0.04 7.69 7.30 1bjpB1 ILE 5 H -0.08 0.73 0.33 -0.55 8.25 8.67 1bjpB1 ILE 5 HA -0.00 0.19 1.06 -0.75 4.18 4.68 1bjpB1 ILE 5 HB -0.05 -0.05 0.09 -0.04 1.89 1.84 1bjpB1 ILE 5 HG12 -0.01 0.06 -0.17 -0.04 1.49 1.33 1bjpB1 ILE 5 HG13 -0.02 -0.09 -0.56 -0.04 1.21 0.50 1bjpB1 ILE 5 HG23 -0.02 -0.00 -0.18 -0.04 0.93 0.69 1bjpB1 ILE 5 HD13 -0.02 -0.00 -0.15 -0.04 0.88 0.66 1bjpB1 HIS 6 H 0.09 0.20 0.13 -0.55 8.41 8.29 1bjpB1 HIS 6 HA -0.07 0.33 0.89 -0.75 4.63 5.03 1bjpB1 HIS 6 HB2 -0.08 -0.01 0.16 -0.04 3.26 3.29 1bjpB1 HIS 6 HB3 -0.16 -0.01 -0.04 -0.04 3.20 2.95 1bjpB1 HIS 6 HD2 -0.05 0.00 -0.13 -0.04 6.97 6.74 1bjpB1 HIS 6 HE1 -0.01 0.01 -0.08 -0.04 7.75 7.63 1bjpB1 ILE 7 H -0.06 0.60 0.34 -0.55 8.25 8.58 1bjpB1 ILE 7 HA -0.09 0.17 0.88 -0.75 4.18 4.39 1bjpB1 ILE 7 HB -0.04 -0.00 0.05 -0.04 1.89 1.86 1bjpB1 ILE 7 HG12 -0.05 0.05 -0.11 -0.04 1.49 1.33 1bjpB1 ILE 7 HG13 -0.04 0.04 -0.34 -0.04 1.21 0.82 1bjpB1 ILE 7 HG23 -0.03 0.01 -0.33 -0.04 0.93 0.53 1bjpB1 ILE 7 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.67 1bjpB1 LEU 8 H -0.08 0.12 0.13 -0.55 8.37 7.99 1bjpB1 LEU 8 HA -0.06 0.09 0.59 -0.75 4.35 4.22 1bjpB1 LEU 8 HB2 -0.02 -0.04 0.13 -0.04 1.64 1.67 1bjpB1 LEU 8 HB3 0.00 0.16 -0.04 -0.04 1.64 1.72 1bjpB1 LEU 8 HG -0.01 -0.01 -0.02 -0.04 1.64 1.56 1bjpB1 LEU 8 HD13 0.09 0.00 -0.04 -0.04 0.93 0.93 1bjpB1 LEU 8 HD23 0.07 -0.00 -0.09 -0.04 0.89 0.82 1bjpB1 GLU 9 H -0.01 0.55 0.29 -0.55 8.60 8.88 1bjpB1 GLU 9 HA -0.01 -0.00 0.40 -0.75 4.29 3.92 1bjpB1 GLU 9 HB2 -0.01 -0.01 0.04 -0.04 2.09 2.07 1bjpB1 GLU 9 HB3 -0.01 0.07 -0.03 -0.04 1.99 1.98 1bjpB1 GLU 9 HG2 -0.00 -0.03 0.15 -0.04 2.34 2.42 1bjpB1 GLU 9 HG3 -0.01 0.07 -0.28 -0.04 2.34 2.08 1bjpB1 GLY 10 H -0.01 0.14 0.11 -0.55 8.43 8.12 1bjpB1 GLY 10 HA2 -0.00 0.01 0.34 -0.51 4.01 3.84 1bjpB1 GLY 10 HA3 -0.00 0.24 0.90 -0.51 4.01 4.64 1bjpB1 ARG 11 H -0.01 0.16 -0.03 -0.55 8.46 8.03 1bjpB1 ARG 11 HA -0.01 0.07 0.44 -0.75 4.34 4.09 1bjpB1 ARG 11 HB2 -0.01 0.01 0.03 -0.04 1.90 1.88 1bjpB1 ARG 11 HB3 -0.01 -0.01 0.02 -0.04 1.80 1.76 1bjpB1 ARG 11 HG2 -0.01 0.02 -0.04 -0.04 1.67 1.60 1bjpB1 ARG 11 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.63 1bjpB1 ARG 11 HD2 -0.01 -0.10 -0.14 -0.04 3.22 2.93 1bjpB1 ARG 11 HD3 -0.01 0.15 -0.03 -0.04 3.22 3.28 1bjpB1 SER 12 H -0.01 0.06 0.21 -0.55 8.46 8.17 1bjpB1 SER 12 HA -0.01 0.25 0.63 -0.75 4.49 4.61 1bjpB1 SER 12 HB2 -0.00 -0.07 0.19 -0.04 3.95 4.02 1bjpB1 SER 12 HB3 -0.00 0.18 0.15 -0.04 3.93 4.22 1bjpB1 ASP 13 H -0.01 0.24 0.19 -0.55 8.40 8.29 1bjpB1 ASP 13 HA -0.01 0.14 0.43 -0.75 4.63 4.44 1bjpB1 ASP 13 HB2 -0.01 -0.01 0.11 -0.04 2.71 2.77 1bjpB1 ASP 13 HB3 -0.01 0.06 0.05 -0.04 2.70 2.77 1bjpB1 GLU 14 H -0.01 0.06 -0.20 -0.55 8.60 7.90 1bjpB1 GLU 14 HA -0.01 0.15 0.46 -0.75 4.29 4.15 1bjpB1 GLU 14 HB2 -0.00 -0.05 0.07 -0.04 2.09 2.06 1bjpB1 GLU 14 HB3 -0.00 0.08 0.00 -0.04 1.99 2.03 1bjpB1 GLU 14 HG2 -0.00 0.09 0.03 -0.04 2.34 2.41 1bjpB1 GLU 14 HG3 -0.00 0.06 0.02 -0.04 2.34 2.38 1bjpB1 GLN 15 H -0.01 0.05 -0.18 -0.55 8.47 7.79 1bjpB1 GLN 15 HA -0.01 0.11 0.44 -0.75 4.36 4.16 1bjpB1 GLN 15 HB2 -0.01 -0.08 0.18 -0.04 2.15 2.19 1bjpB1 GLN 15 HB3 -0.01 0.07 -0.04 -0.04 2.02 2.00 1bjpB1 GLN 15 HG2 -0.00 0.06 0.06 -0.04 2.40 2.47 1bjpB1 GLN 15 HG3 -0.00 -0.03 0.04 -0.04 2.39 2.36 1bjpB1 GLN 15 HE21 -0.00 0.04 0.01 -0.04 6.97 6.98 1bjpB1 GLN 15 HE22 -0.00 0.03 0.01 -0.04 7.69 7.69 1bjpB1 LYS 16 H -0.01 0.34 -0.36 -0.55 8.42 7.84 1bjpB1 LYS 16 HA -0.01 0.06 0.40 -0.75 4.32 4.01 1bjpB1 LYS 16 HB2 -0.01 0.08 0.07 -0.04 1.87 1.97 1bjpB1 LYS 16 HB3 -0.02 0.01 -0.01 -0.04 1.79 1.73 1bjpB1 LYS 16 HG2 -0.02 -0.05 -0.10 -0.04 1.46 1.26 1bjpB1 LYS 16 HG3 -0.01 0.26 -0.13 -0.04 1.46 1.54 1bjpB1 LYS 16 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.57 1bjpB1 LYS 16 HD3 -0.02 -0.02 -0.12 -0.04 1.68 1.48 1bjpB1 LYS 16 HE2 -0.01 0.10 -0.40 -0.04 2.99 2.63 1bjpB1 LYS 16 HE3 -0.01 -0.03 -0.13 -0.04 2.99 2.78 1bjpB1 GLU 17 H -0.01 0.35 -0.28 -0.55 8.60 8.12 1bjpB1 GLU 17 HA -0.01 0.05 0.39 -0.75 4.29 3.96 1bjpB1 GLU 17 HB2 -0.01 0.22 0.27 -0.04 2.09 2.53 1bjpB1 GLU 17 HB3 -0.01 0.04 0.06 -0.04 1.99 2.04 1bjpB1 GLU 17 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.32 1bjpB1 GLU 17 HG3 -0.01 -0.00 0.06 -0.04 2.34 2.35 1bjpB1 THR 18 H -0.01 0.45 -0.22 -0.55 8.28 7.95 1bjpB1 THR 18 HA -0.01 0.03 0.46 -0.75 4.39 4.13 1bjpB1 THR 18 HB -0.01 0.11 0.13 -0.04 4.32 4.52 1bjpB1 THR 18 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.11 1bjpB1 LEU 19 H -0.01 0.51 -0.22 -0.55 8.37 8.11 1bjpB1 LEU 19 HA -0.01 -0.01 0.39 -0.75 4.35 3.97 1bjpB1 LEU 19 HB2 -0.01 0.05 0.12 -0.04 1.64 1.76 1bjpB1 LEU 19 HB3 -0.01 0.16 0.20 -0.04 1.64 1.94 1bjpB1 LEU 19 HG -0.01 -0.00 -0.27 -0.04 1.64 1.31 1bjpB1 LEU 19 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.85 1bjpB1 LEU 19 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.74 1bjpB1 ILE 20 H -0.01 0.63 -0.14 -0.55 8.25 8.18 1bjpB1 ILE 20 HA -0.01 -0.01 0.33 -0.75 4.18 3.73 1bjpB1 ILE 20 HB -0.01 0.11 0.16 -0.04 1.89 2.11 1bjpB1 ILE 20 HG12 -0.02 -0.04 -0.05 -0.04 1.49 1.34 1bjpB1 ILE 20 HG13 -0.02 0.08 0.04 -0.04 1.21 1.27 1bjpB1 ILE 20 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1bjpB1 ILE 20 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.78 1bjpB1 ARG 21 H -0.01 0.46 -0.20 -0.55 8.46 8.16 1bjpB1 ARG 21 HA -0.01 0.05 0.49 -0.75 4.34 4.12 1bjpB1 ARG 21 HB2 -0.01 0.07 0.14 -0.04 1.90 2.06 1bjpB1 ARG 21 HB3 -0.00 0.03 0.18 -0.04 1.80 1.96 1bjpB1 ARG 21 HG2 -0.00 -0.04 -0.02 -0.04 1.67 1.57 1bjpB1 ARG 21 HG3 -0.00 -0.01 0.03 -0.04 1.67 1.64 1bjpB1 ARG 21 HD2 -0.00 0.00 -0.07 -0.04 3.22 3.11 1bjpB1 ARG 21 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.13 1bjpB1 GLU 22 H -0.01 0.81 0.03 -0.55 8.60 8.89 1bjpB1 GLU 22 HA -0.00 -0.00 0.44 -0.75 4.29 3.97 1bjpB1 GLU 22 HB2 -0.00 0.08 0.12 -0.04 2.09 2.25 1bjpB1 GLU 22 HB3 -0.00 -0.06 0.00 -0.04 1.99 1.89 1bjpB1 GLU 22 HG2 -0.00 0.13 0.10 -0.04 2.34 2.53 1bjpB1 GLU 22 HG3 -0.00 -0.06 -0.02 -0.04 2.34 2.21 1bjpB1 VAL 23 H -0.01 0.72 -0.05 -0.55 8.24 8.35 1bjpB1 VAL 23 HA -0.00 0.01 0.51 -0.75 4.13 3.90 1bjpB1 VAL 23 HB -0.01 0.10 0.05 -0.04 2.12 2.22 1bjpB1 VAL 23 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.79 1bjpB1 VAL 23 HG23 -0.01 -0.00 -0.00 -0.04 0.95 0.90 1bjpB1 SER 24 H -0.01 0.46 -0.31 -0.55 8.46 8.05 1bjpB1 SER 24 HA -0.00 0.01 0.29 -0.75 4.49 4.04 1bjpB1 SER 24 HB2 -0.00 0.07 0.20 -0.04 3.95 4.17 1bjpB1 SER 24 HB3 -0.00 -0.00 0.03 -0.04 3.93 3.91 1bjpB1 GLU 25 H -0.00 0.52 -0.06 -0.55 8.60 8.51 1bjpB1 GLU 25 HA -0.00 0.00 0.50 -0.75 4.29 4.03 1bjpB1 GLU 25 HB2 -0.00 0.08 0.10 -0.04 2.09 2.22 1bjpB1 GLU 25 HB3 -0.00 -0.06 0.05 -0.04 1.99 1.94 1bjpB1 GLU 25 HG2 -0.00 -0.01 0.14 -0.04 2.34 2.43 1bjpB1 GLU 25 HG3 -0.00 0.06 0.04 -0.04 2.34 2.40 1bjpB1 ALA 26 H -0.00 0.52 -0.20 -0.55 8.40 8.17 1bjpB1 ALA 26 HA -0.00 -0.03 0.37 -0.75 4.34 3.93 1bjpB1 ALA 26 HB3 -0.00 0.02 0.12 -0.04 1.41 1.51 1bjpB1 ILE 27 H -0.00 0.60 -0.23 -0.55 8.25 8.06 1bjpB1 ILE 27 HA -0.00 -0.01 0.34 -0.75 4.18 3.75 1bjpB1 ILE 27 HB -0.00 0.15 0.11 -0.04 1.89 2.10 1bjpB1 ILE 27 HG12 -0.00 -0.06 -0.04 -0.04 1.49 1.34 1bjpB1 ILE 27 HG13 -0.00 0.05 0.02 -0.04 1.21 1.24 1bjpB1 ILE 27 HG23 -0.00 -0.02 -0.18 -0.04 0.93 0.69 1bjpB1 ILE 27 HD13 -0.00 -0.02 -0.17 -0.04 0.88 0.64 1bjpB1 SER 28 H -0.00 0.58 -0.09 -0.55 8.46 8.41 1bjpB1 SER 28 HA -0.00 -0.02 0.37 -0.75 4.49 4.08 1bjpB1 SER 28 HB2 -0.00 0.07 0.14 -0.04 3.95 4.12 1bjpB1 SER 28 HB3 -0.00 0.02 0.25 -0.04 3.93 4.16 1bjpB1 ARG 29 H -0.00 0.76 0.01 -0.55 8.46 8.68 1bjpB1 ARG 29 HA -0.00 -0.00 0.43 -0.75 4.34 4.01 1bjpB1 ARG 29 HB2 -0.00 0.07 0.13 -0.04 1.90 2.06 1bjpB1 ARG 29 HB3 -0.00 -0.04 -0.01 -0.04 1.80 1.71 1bjpB1 ARG 29 HG2 -0.00 -0.06 0.04 -0.04 1.67 1.61 1bjpB1 ARG 29 HG3 -0.00 0.14 0.05 -0.04 1.67 1.82 1bjpB1 ARG 29 HD2 -0.00 -0.00 -0.02 -0.04 3.22 3.16 1bjpB1 ARG 29 HD3 -0.00 -0.05 -0.01 -0.04 3.22 3.12 1bjpB1 SER 30 H 0.00 0.54 -0.11 -0.55 8.46 8.34 1bjpB1 SER 30 HA 0.00 -0.03 0.38 -0.75 4.49 4.09 1bjpB1 SER 30 HB2 0.00 0.09 0.16 -0.04 3.95 4.16 1bjpB1 SER 30 HB3 0.00 -0.09 -0.01 -0.04 3.93 3.79 1bjpB1 LEU 31 H 0.00 0.54 -0.11 -0.55 8.37 8.25 1bjpB1 LEU 31 HA 0.00 0.13 0.82 -0.75 4.35 4.55 1bjpB1 LEU 31 HB2 0.00 0.06 -0.03 -0.04 1.64 1.63 1bjpB1 LEU 31 HB3 0.00 -0.05 0.04 -0.04 1.64 1.59 1bjpB1 LEU 31 HG 0.00 0.02 -0.05 -0.04 1.64 1.57 1bjpB1 LEU 31 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.82 1bjpB1 LEU 31 HD23 0.00 0.01 -0.08 -0.04 0.89 0.78 1bjpB1 ASP 32 H 0.00 0.28 -0.33 -0.55 8.40 7.80 1bjpB1 ASP 32 HA -0.00 0.04 0.38 -0.75 4.63 4.29 1bjpB1 ASP 32 HB2 0.00 -0.01 -0.31 -0.04 2.71 2.35 1bjpB1 ASP 32 HB3 0.00 0.06 0.27 -0.04 2.70 2.99 1bjpB1 ALA 33 H -0.00 0.41 0.11 -0.55 8.40 8.37 1bjpB1 ALA 33 HA -0.00 0.22 0.88 -0.75 4.34 4.68 1bjpB1 ALA 33 HB3 -0.00 0.00 -0.12 -0.04 1.41 1.25 1bjpB1 PRO 34 HA -0.00 0.03 0.46 -0.51 4.44 4.42 1bjpB1 PRO 34 HB2 -0.00 -0.11 0.04 -0.04 2.28 2.17 1bjpB1 PRO 34 HB3 -0.00 0.07 0.12 -0.04 2.02 2.16 1bjpB1 PRO 34 HG2 -0.00 -0.01 0.11 -0.04 2.03 2.09 1bjpB1 PRO 34 HG3 -0.00 0.07 0.08 -0.04 2.03 2.15 1bjpB1 PRO 34 HD2 -0.00 0.14 0.20 -0.04 3.68 3.98 1bjpB1 PRO 34 HD3 -0.00 0.19 0.16 -0.04 3.65 3.96 1bjpB1 LEU 35 H -0.00 0.16 0.23 -0.55 8.37 8.21 1bjpB1 LEU 35 HA -0.00 0.13 0.41 -0.75 4.35 4.13 1bjpB1 LEU 35 HB2 -0.00 0.03 0.16 -0.04 1.64 1.79 1bjpB1 LEU 35 HB3 -0.00 -0.05 0.09 -0.04 1.64 1.64 1bjpB1 LEU 35 HG -0.00 0.03 -0.15 -0.04 1.64 1.48 1bjpB1 LEU 35 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.84 1bjpB1 LEU 35 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1bjpB1 THR 36 H -0.00 -0.01 -0.45 -0.55 8.28 7.26 1bjpB1 THR 36 HA -0.00 0.16 0.49 -0.75 4.39 4.29 1bjpB1 THR 36 HB -0.00 0.03 0.08 -0.04 4.32 4.39 1bjpB1 THR 36 HG23 -0.00 -0.01 -0.00 -0.04 1.22 1.16 1bjpB1 SER 37 H -0.00 0.53 -0.29 -0.55 8.46 8.15 1bjpB1 SER 37 HA -0.00 0.12 0.73 -0.75 4.49 4.58 1bjpB1 SER 37 HB2 -0.00 -0.00 0.11 -0.04 3.95 4.01 1bjpB1 SER 37 HB3 -0.00 -0.09 0.04 -0.04 3.93 3.83 1bjpB1 VAL 38 H -0.00 0.24 -0.28 -0.55 8.24 7.64 1bjpB1 VAL 38 HA -0.00 0.32 0.78 -0.75 4.13 4.48 1bjpB1 VAL 38 HB -0.00 0.05 0.14 -0.04 2.12 2.26 1bjpB1 VAL 38 HG13 -0.00 -0.03 -0.23 -0.04 0.97 0.67 1bjpB1 VAL 38 HG23 -0.00 0.01 -0.07 -0.04 0.95 0.84 1bjpB1 ARG 39 H -0.00 0.63 0.39 -0.55 8.46 8.93 1bjpB1 ARG 39 HA -0.01 0.12 0.88 -0.75 4.34 4.58 1bjpB1 ARG 39 HB2 -0.01 0.04 0.17 -0.04 1.90 2.06 1bjpB1 ARG 39 HB3 -0.01 -0.06 -0.02 -0.04 1.80 1.66 1bjpB1 ARG 39 HG2 -0.01 -0.04 -0.03 -0.04 1.67 1.56 1bjpB1 ARG 39 HG3 -0.01 0.09 -0.34 -0.04 1.67 1.37 1bjpB1 ARG 39 HD2 -0.00 0.08 -0.04 -0.04 3.22 3.21 1bjpB1 ARG 39 HD3 -0.01 -0.07 -0.04 -0.04 3.22 3.07 1bjpB1 VAL 40 H -0.01 0.23 0.17 -0.55 8.24 8.09 1bjpB1 VAL 40 HA -0.02 0.26 1.09 -0.75 4.13 4.71 1bjpB1 VAL 40 HB -0.01 -0.02 0.09 -0.04 2.12 2.14 1bjpB1 VAL 40 HG13 -0.02 -0.02 -0.23 -0.04 0.97 0.65 1bjpB1 VAL 40 HG23 -0.01 0.01 -0.27 -0.04 0.95 0.63 1bjpB1 ILE 41 H -0.03 0.80 0.38 -0.55 8.25 8.85 1bjpB1 ILE 41 HA -0.04 0.14 0.92 -0.75 4.18 4.45 1bjpB1 ILE 41 HB -0.05 -0.06 0.17 -0.04 1.89 1.91 1bjpB1 ILE 41 HG12 -0.02 0.04 -0.11 -0.04 1.49 1.35 1bjpB1 ILE 41 HG13 -0.02 -0.03 -0.28 -0.04 1.21 0.84 1bjpB1 ILE 41 HG23 -0.06 -0.00 -0.17 -0.04 0.93 0.65 1bjpB1 ILE 41 HD13 -0.02 -0.00 -0.10 -0.04 0.88 0.71 1bjpB1 ILE 42 H -0.05 0.21 0.14 -0.55 8.25 8.00 1bjpB1 ILE 42 HA -0.08 0.22 0.98 -0.75 4.18 4.54 1bjpB1 ILE 42 HB -0.04 -0.02 0.14 -0.04 1.89 1.93 1bjpB1 ILE 42 HG12 -0.04 0.04 -0.08 -0.04 1.49 1.37 1bjpB1 ILE 42 HG13 -0.04 -0.02 -0.26 -0.04 1.21 0.85 1bjpB1 ILE 42 HG23 -0.05 -0.01 -0.23 -0.04 0.93 0.59 1bjpB1 ILE 42 HD13 -0.03 -0.00 -0.04 -0.04 0.88 0.77 1bjpB1 THR 43 H -0.21 0.81 0.26 -0.55 8.28 8.59 1bjpB1 THR 43 HA -0.12 0.13 0.91 -0.75 4.39 4.56 1bjpB1 THR 43 HB -0.84 -0.04 0.04 -0.04 4.32 3.44 1bjpB1 THR 43 HG23 -0.09 0.01 -0.12 -0.04 1.22 0.99 1bjpB1 GLU 44 H -0.04 0.16 0.10 -0.55 8.60 8.27 1bjpB1 GLU 44 HA -0.04 0.27 0.80 -0.75 4.29 4.58 1bjpB1 GLU 44 HB2 -0.02 -0.01 0.10 -0.04 2.09 2.13 1bjpB1 GLU 44 HB3 -0.01 -0.03 -0.13 -0.04 1.99 1.78 1bjpB1 GLU 44 HG2 -0.03 0.09 -0.16 -0.04 2.34 2.20 1bjpB1 GLU 44 HG3 -0.03 0.00 -0.13 -0.04 2.34 2.14 1bjpB1 MET 45 H -0.02 0.65 0.29 -0.55 8.47 8.84 1bjpB1 MET 45 HA 0.08 0.15 0.89 -0.75 4.52 4.89 1bjpB1 MET 45 HB2 -0.04 -0.08 -0.11 -0.04 2.15 1.88 1bjpB1 MET 45 HB3 0.08 0.06 -0.07 -0.04 2.03 2.07 1bjpB1 MET 45 HG2 0.14 0.03 -0.23 -0.04 2.63 2.53 1bjpB1 MET 45 HG3 -0.03 0.14 -0.10 -0.04 2.56 2.53 1bjpB1 MET 45 HE3 -0.77 -0.02 -0.36 -0.04 2.10 0.92 1bjpB1 ALA 46 H 0.08 0.20 0.13 -0.55 8.40 8.26 1bjpB1 ALA 46 HA -0.04 0.09 0.53 -0.75 4.34 4.17 1bjpB1 ALA 46 HB3 -0.26 0.03 0.09 -0.04 1.41 1.23 1bjpB1 LYS 47 H -0.02 0.22 0.18 -0.55 8.42 8.25 1bjpB1 LYS 47 HA 0.07 0.10 0.38 -0.75 4.32 4.11 1bjpB1 LYS 47 HB2 -0.01 0.02 0.16 -0.04 1.87 2.01 1bjpB1 LYS 47 HB3 0.01 -0.02 0.00 -0.04 1.79 1.74 1bjpB1 LYS 47 HG2 0.04 0.04 -0.18 -0.04 1.46 1.32 1bjpB1 LYS 47 HG3 0.04 -0.02 0.01 -0.04 1.46 1.45 1bjpB1 LYS 47 HD2 0.00 -0.05 0.03 -0.04 1.69 1.63 1bjpB1 LYS 47 HD3 0.01 0.20 -0.00 -0.04 1.68 1.85 1bjpB1 LYS 47 HE2 0.02 -0.13 -0.06 -0.04 2.99 2.78 1bjpB1 LYS 47 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1bjpB1 GLY 48 H -0.10 0.07 -0.32 -0.55 8.43 7.54 1bjpB1 GLY 48 HA2 0.02 0.10 0.70 -0.51 4.01 4.32 1bjpB1 GLY 48 HA3 -0.06 0.06 0.31 -0.51 4.01 3.81 1bjpB1 HIS 49 H 0.08 0.62 -0.37 -0.55 8.41 8.20 1bjpB1 HIS 49 HA 0.05 0.24 0.92 -0.75 4.63 5.09 1bjpB1 HIS 49 HB2 0.06 -0.05 0.10 -0.04 3.26 3.34 1bjpB1 HIS 49 HB3 0.06 0.02 0.16 -0.04 3.20 3.41 1bjpB1 HIS 49 HD2 0.03 0.29 -0.21 -0.04 6.97 7.03 1bjpB1 HIS 49 HE1 0.02 0.02 -0.01 -0.04 7.75 7.74 1bjpB1 PHE 50 H 0.21 0.19 -0.12 -0.55 8.34 8.07 1bjpB1 PHE 50 HA 0.03 0.21 0.89 -0.75 4.62 4.99 1bjpB1 PHE 50 HB2 0.04 -0.00 -0.16 -0.04 3.15 3.00 1bjpB1 PHE 50 HB3 0.03 -0.07 0.05 -0.04 3.06 3.02 1bjpB1 PHE 50 HD2 0.00 -0.01 -0.02 -0.04 7.28 7.22 1bjpB1 PHE 50 HE2 -0.01 -0.00 -0.05 -0.04 7.38 7.28 1bjpB1 PHE 50 HZ -0.00 0.00 -0.04 -0.04 7.32 7.24 1bjpB1 GLY 51 H -0.35 0.25 0.09 -0.55 8.43 7.88 1bjpB1 GLY 51 HA2 -0.22 0.36 0.92 -0.51 4.01 4.56 1bjpB1 GLY 51 HA3 -0.17 -0.01 0.06 -0.51 4.01 3.38 1bjpB1 ILE 52 H -0.21 0.72 0.17 -0.55 8.25 8.38 1bjpB1 ILE 52 HA -0.25 0.14 0.86 -0.75 4.18 4.18 1bjpB1 ILE 52 HB -0.12 0.05 0.07 -0.04 1.89 1.84 1bjpB1 ILE 52 HG12 -0.13 0.02 -0.08 -0.04 1.49 1.27 1bjpB1 ILE 52 HG13 -0.77 0.07 -0.52 -0.04 1.21 -0.06 1bjpB1 ILE 52 HG23 -0.07 0.01 -0.02 -0.04 0.93 0.81 1bjpB1 ILE 52 HD13 -0.11 0.02 -0.16 -0.04 0.88 0.58 1bjpB1 GLY 53 H -0.09 0.18 0.09 -0.55 8.43 8.06 1bjpB1 GLY 53 HA2 -0.05 0.05 0.32 -0.51 4.01 3.83 1bjpB1 GLY 53 HA3 -0.05 0.11 0.41 -0.51 4.01 3.97 1bjpB1 GLY 54 H -0.08 0.05 -0.42 -0.55 8.43 7.43 1bjpB1 GLY 54 HA2 -0.05 -0.01 0.23 -0.51 4.01 3.67 1bjpB1 GLY 54 HA3 -0.04 0.17 0.58 -0.51 4.01 4.21 1bjpB1 GLU 55 H -0.07 0.41 -0.49 -0.55 8.60 7.90 1bjpB1 GLU 55 HA -0.03 0.19 0.98 -0.75 4.29 4.68 1bjpB1 GLU 55 HB2 -0.04 0.11 0.05 -0.04 2.09 2.16 1bjpB1 GLU 55 HB3 -0.03 0.06 -0.05 -0.04 1.99 1.92 1bjpB1 GLU 55 HG2 -0.02 -0.02 -0.01 -0.04 2.34 2.25 1bjpB1 GLU 55 HG3 -0.03 0.01 -0.21 -0.04 2.34 2.07 1bjpB1 LEU 56 H -0.02 0.12 0.16 -0.55 8.37 8.09 1bjpB1 LEU 56 HA -0.03 0.23 0.52 -0.75 4.35 4.31 1bjpB1 LEU 56 HB2 0.00 -0.09 0.11 -0.04 1.64 1.63 1bjpB1 LEU 56 HB3 0.01 -0.01 0.17 -0.04 1.64 1.78 1bjpB1 LEU 56 HG 0.00 0.02 0.09 -0.04 1.64 1.70 1bjpB1 LEU 56 HD13 0.01 -0.01 0.05 -0.04 0.93 0.94 1bjpB1 LEU 56 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 1bjpB1 ALA 57 H 0.03 0.65 0.43 -0.55 8.40 8.96 1bjpB1 ALA 57 HA 0.02 0.08 0.40 -0.75 4.34 4.09 1bjpB1 ALA 57 HB3 0.17 0.00 0.09 -0.04 1.41 1.64 1bjpB1 SER 58 H 0.03 0.24 -0.10 -0.55 8.46 8.08 1bjpB1 SER 58 HA 0.02 0.16 0.45 -0.75 4.49 4.37 1bjpB1 SER 58 HB2 0.00 0.07 0.02 -0.04 3.95 4.00 1bjpB1 SER 58 HB3 0.01 -0.16 -0.05 -0.04 3.93 3.69 1bjpB1 LYS 59 H 0.01 0.14 -0.49 -0.55 8.42 7.51 1bjpB1 LYS 59 HA 0.00 0.14 0.64 -0.75 4.32 4.34 1bjpB1 LYS 59 HB2 -0.01 0.15 0.06 -0.04 1.87 2.03 1bjpB1 LYS 59 HB3 -0.00 0.01 0.08 -0.04 1.79 1.83 1bjpB1 LYS 59 HG2 -0.00 0.04 0.01 -0.04 1.46 1.46 1bjpB1 LYS 59 HG3 -0.00 -0.11 -0.01 -0.04 1.46 1.29 1bjpB1 LYS 59 HD2 -0.01 0.04 0.04 -0.04 1.69 1.73 1bjpB1 LYS 59 HD3 -0.00 0.02 0.03 -0.04 1.68 1.69 1bjpB1 LYS 59 HE2 -0.00 0.05 0.05 -0.04 2.99 3.05 1bjpB1 LYS 59 HE3 -0.00 -0.08 0.11 -0.04 2.99 2.98 1bjpB1 VAL 60 H 0.01 0.15 -0.37 -0.55 8.24 7.48 1bjpB1 VAL 60 HA 0.00 0.19 0.89 -0.75 4.13 4.45 1bjpB1 VAL 60 HB -0.01 0.09 -0.15 -0.04 2.12 2.00 1bjpB1 VAL 60 HG13 -0.01 -0.03 -0.10 -0.04 0.97 0.79 1bjpB1 VAL 60 HG23 -0.01 0.00 -0.04 -0.04 0.95 0.86 1bjpB1 ARG 61 H 0.02 0.52 0.15 -0.55 8.46 8.59 1bjpB1 ARG 61 HA 0.02 0.13 0.81 -0.75 4.34 4.55 1bjpB1 ARG 61 HB2 0.05 0.09 0.01 -0.04 1.90 2.01 1bjpB1 ARG 61 HB3 0.04 -0.13 0.04 -0.04 1.80 1.71 1bjpB1 ARG 61 HG2 0.04 0.11 -0.51 -0.04 1.67 1.26 1bjpB1 ARG 61 HG3 0.09 -0.08 -0.07 -0.04 1.67 1.57 1bjpB1 ARG 61 HD2 0.06 -0.07 0.02 -0.04 3.22 3.19 1bjpB1 ARG 61 HD3 0.04 0.05 0.10 -0.04 3.22 3.36 1bjpB1 ARG 62 H 0.02 0.12 0.05 -0.55 8.46 8.09 1bjpB1 ARG 62 HA 0.01 0.15 0.21 -0.75 4.34 3.96 1bjpB1 ARG 62 HB2 0.01 0.02 0.07 -0.04 1.90 1.96 1bjpB1 ARG 62 HB3 0.01 -0.01 0.08 -0.04 1.80 1.85 1bjpB1 ARG 62 HG2 0.01 0.01 0.05 -0.04 1.67 1.70 1bjpB1 ARG 62 HG3 0.01 0.03 0.03 -0.04 1.67 1.69 1bjpB1 ARG 62 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 1bjpB1 ARG 62 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19