============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 24 0.840 8.213 7.698 28.141 -99.200 -91.000 HIS 27 0.900 4.428 1.308 25.116 -99.200 -91.000 HIS 30 0.900 0.882 10.405 19.417 -99.200 -91.000 TYR 50 0.840 17.833 16.640 30.583 -99.200 -91.000 TYR 54 0.840 18.924 16.097 35.761 -99.200 -91.000 PHE 55 1.000 13.586 14.921 38.026 -99.200 -91.000 TYR 57 0.840 9.891 4.174 32.819 -99.200 -91.000 TYR 62 0.840 10.684 9.232 32.854 -99.200 -91.000 TYR 63 0.840 5.534 9.166 33.394 -99.200 -91.000 PHE 70 1.000 8.727 13.333 25.012 -99.200 -91.000 TYR 75 0.840 14.032 19.282 22.224 -99.200 -91.000 PHE 78 1.000 10.845 15.498 20.775 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rjiB1 SER 3 HA -0.07 -0.13 0.17 -0.75 4.49 3.71 2rjiB1 SER 3 HB2 -0.05 0.06 0.06 -0.04 3.95 3.98 2rjiB1 SER 3 HB3 -0.03 0.04 -0.02 -0.04 3.93 3.88 2rjiB1 THR 4 H -0.01 0.29 0.12 -0.55 8.28 8.13 2rjiB1 THR 4 HA -0.00 0.12 0.69 -0.75 4.39 4.45 2rjiB1 THR 4 HB 0.02 -0.01 0.15 -0.04 4.32 4.44 2rjiB1 THR 4 HG23 0.03 0.01 -0.13 -0.04 1.22 1.09 2rjiB1 THR 5 H -0.00 0.22 0.01 -0.55 8.28 7.96 2rjiB1 THR 5 HA -0.05 0.08 0.38 -0.75 4.39 4.05 2rjiB1 THR 5 HB -0.04 0.02 0.06 -0.04 4.32 4.31 2rjiB1 THR 5 HG23 -0.32 0.02 -0.08 -0.04 1.22 0.80 2rjiB1 LYS 6 H -0.06 0.11 -0.33 -0.55 8.42 7.59 2rjiB1 LYS 6 HA 0.05 0.06 0.32 -0.75 4.32 4.00 2rjiB1 LYS 6 HB2 -0.12 0.12 0.03 -0.04 1.87 1.86 2rjiB1 LYS 6 HB3 -0.30 0.02 0.01 -0.04 1.79 1.49 2rjiB1 LYS 6 HG2 -0.13 -0.14 0.05 -0.04 1.46 1.20 2rjiB1 LYS 6 HG3 -0.19 0.07 0.03 -0.04 1.46 1.33 2rjiB1 LYS 6 HD2 -0.64 0.01 -0.05 -0.04 1.69 0.97 2rjiB1 LYS 6 HD3 -0.90 -0.00 -0.03 -0.04 1.68 0.70 2rjiB1 GLU 7 H -0.03 0.36 -0.33 -0.55 8.60 8.05 2rjiB1 GLU 7 HA -0.00 0.02 0.47 -0.75 4.29 4.02 2rjiB1 GLU 7 HB2 -0.01 0.13 0.21 -0.04 2.09 2.38 2rjiB1 GLU 7 HB3 0.00 -0.04 0.00 -0.04 1.99 1.91 2rjiB1 GLU 7 HG2 -0.02 0.16 0.11 -0.04 2.34 2.55 2rjiB1 GLU 7 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.32 2rjiB1 LEU 8 H -0.00 0.68 -0.07 -0.55 8.37 8.43 2rjiB1 LEU 8 HA 0.02 0.01 0.43 -0.75 4.35 4.06 2rjiB1 LEU 8 HB2 0.04 -0.02 0.05 -0.04 1.64 1.67 2rjiB1 LEU 8 HB3 -0.01 0.03 0.18 -0.04 1.64 1.79 2rjiB1 LEU 8 HG 0.04 0.02 -0.37 -0.04 1.64 1.29 2rjiB1 LEU 8 HD13 0.07 -0.01 -0.01 -0.04 0.93 0.94 2rjiB1 LEU 8 HD23 0.19 -0.00 -0.03 -0.04 0.89 1.01 2rjiB1 ILE 9 H -0.02 0.96 0.03 -0.55 8.25 8.67 2rjiB1 ILE 9 HA 0.02 0.00 0.35 -0.75 4.18 3.80 2rjiB1 ILE 9 HB 0.16 0.06 0.13 -0.04 1.89 2.20 2rjiB1 ILE 9 HG12 -0.19 0.20 0.02 -0.04 1.49 1.49 2rjiB1 ILE 9 HG13 -0.07 -0.03 -0.05 -0.04 1.21 1.02 2rjiB1 ILE 9 HG23 0.02 -0.03 -0.15 -0.04 0.93 0.74 2rjiB1 ILE 9 HD13 -0.28 -0.02 -0.12 -0.04 0.88 0.41 2rjiB1 LYS 10 H 0.06 0.73 -0.11 -0.55 8.42 8.54 2rjiB1 LYS 10 HA 0.04 -0.02 0.35 -0.75 4.32 3.93 2rjiB1 LYS 10 HB2 0.02 0.09 0.18 -0.04 1.87 2.12 2rjiB1 LYS 10 HB3 0.01 -0.06 0.04 -0.04 1.79 1.74 2rjiB1 LYS 11 H 0.02 0.61 -0.25 -0.55 8.42 8.25 2rjiB1 LYS 11 HA 0.02 -0.00 0.49 -0.75 4.32 4.07 2rjiB1 LYS 11 HB2 0.01 0.20 0.16 -0.04 1.87 2.20 2rjiB1 LYS 11 HB3 0.02 0.02 0.11 -0.04 1.79 1.90 2rjiB1 LYS 11 HG2 0.01 -0.02 -0.00 -0.04 1.46 1.41 2rjiB1 LYS 11 HG3 0.01 -0.04 -0.02 -0.04 1.46 1.37 2rjiB1 LYS 11 HD2 0.01 -0.03 0.08 -0.04 1.69 1.71 2rjiB1 LYS 11 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 2rjiB1 LYS 11 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 2rjiB1 LYS 11 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2rjiB1 LEU 12 H 0.03 0.92 0.11 -0.55 8.37 8.88 2rjiB1 LEU 12 HA 0.03 -0.03 0.54 -0.75 4.35 4.13 2rjiB1 LEU 12 HB2 0.05 0.14 0.20 -0.04 1.64 1.99 2rjiB1 LEU 12 HB3 0.06 -0.06 0.01 -0.04 1.64 1.61 2rjiB1 LEU 12 HG 0.05 0.03 0.04 -0.04 1.64 1.71 2rjiB1 LEU 12 HD13 0.11 -0.00 -0.06 -0.04 0.93 0.93 2rjiB1 LEU 12 HD23 0.04 -0.02 0.01 -0.04 0.89 0.88 2rjiB1 ALA 13 H 0.04 0.59 -0.31 -0.55 8.40 8.17 2rjiB1 ALA 13 HA 0.04 0.06 0.39 -0.75 4.34 4.08 2rjiB1 ALA 13 HB3 0.03 0.02 -0.04 -0.04 1.41 1.38 2rjiB1 GLU 14 H 0.02 0.42 -0.12 -0.55 8.60 8.38 2rjiB1 GLU 14 HA 0.01 -0.00 0.42 -0.75 4.29 3.96 2rjiB1 GLU 14 HB2 0.01 0.03 0.15 -0.04 2.09 2.23 2rjiB1 GLU 14 HB3 0.01 0.08 0.16 -0.04 1.99 2.20 2rjiB1 GLU 14 HG2 0.01 0.02 -0.06 -0.04 2.34 2.26 2rjiB1 GLU 14 HG3 0.01 -0.05 0.05 -0.04 2.34 2.30 2rjiB1 ILE 15 H 0.02 0.51 -0.07 -0.55 8.25 8.15 2rjiB1 ILE 15 HA 0.01 0.07 0.46 -0.75 4.18 3.97 2rjiB1 ILE 15 HB 0.02 -0.00 0.14 -0.04 1.89 2.00 2rjiB1 ILE 15 HG12 0.01 -0.04 -0.01 -0.04 1.49 1.41 2rjiB1 ILE 15 HG13 0.01 0.10 0.07 -0.04 1.21 1.36 2rjiB1 ILE 15 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 2rjiB1 ILE 15 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.78 2rjiB1 ASN 16 H 0.02 0.63 0.09 -0.55 8.53 8.73 2rjiB1 ASN 16 HA 0.02 0.11 0.66 -0.75 4.76 4.79 2rjiB1 ASN 16 HB2 0.03 0.18 0.09 -0.04 2.88 3.14 2rjiB1 ASN 16 HB3 0.02 -0.14 0.01 -0.04 2.79 2.64 2rjiB1 ASN 16 HD21 0.02 -0.03 -0.01 -0.04 7.03 6.97 2rjiB1 ASN 16 HD22 0.03 -0.00 0.00 -0.04 7.74 7.72 2rjiB1 LYS 17 H 0.03 0.34 -0.07 -0.55 8.42 8.16 2rjiB1 LYS 17 HA 0.03 0.14 0.40 -0.75 4.32 4.13 2rjiB1 LYS 17 HB2 0.02 0.09 0.02 -0.04 1.87 1.96 2rjiB1 LYS 17 HB3 0.02 -0.18 0.20 -0.04 1.79 1.80 2rjiB1 LYS 17 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 2rjiB1 LYS 17 HG3 0.01 0.16 -0.25 -0.04 1.46 1.34 2rjiB1 CYS 18 H 0.02 0.13 0.11 -0.55 8.50 8.22 2rjiB1 CYS 18 HA 0.04 0.17 0.81 -0.75 4.58 4.85 2rjiB1 CYS 18 HB2 0.02 0.01 0.08 -0.04 2.97 3.05 2rjiB1 CYS 18 HB3 0.03 -0.04 0.15 -0.04 2.97 3.07 2rjiB1 GLU 19 H 0.02 0.60 -0.35 -0.55 8.60 8.32 2rjiB1 GLU 19 HA 0.01 0.03 0.35 -0.75 4.29 3.93 2rjiB1 ASN 20 H 0.02 0.14 -0.36 -0.55 8.53 7.78 2rjiB1 ASN 20 HA -0.01 0.11 0.73 -0.75 4.76 4.83 2rjiB1 ASN 20 HB2 0.01 0.10 0.03 -0.04 2.88 2.98 2rjiB1 ASN 20 HB3 0.02 -0.01 0.09 -0.04 2.79 2.85 2rjiB1 ASN 20 HD21 -0.03 0.02 0.00 -0.04 7.03 6.98 2rjiB1 ASN 20 HD22 -0.01 0.07 -0.00 -0.04 7.74 7.76 2rjiB1 GLU 21 H -0.02 0.20 0.17 -0.55 8.60 8.41 2rjiB1 GLU 21 HA 0.00 0.15 0.20 -0.75 4.29 3.89 2rjiB1 ILE 22 H -0.07 0.10 -0.05 -0.55 8.25 7.68 2rjiB1 ILE 22 HA -0.15 0.10 0.47 -0.75 4.18 3.84 2rjiB1 ILE 22 HB -0.22 -0.02 0.06 -0.04 1.89 1.67 2rjiB1 ILE 22 HG12 -0.23 0.05 0.04 -0.04 1.49 1.30 2rjiB1 ILE 22 HG13 -0.13 -0.07 0.06 -0.04 1.21 1.04 2rjiB1 ILE 22 HG23 -0.92 0.01 -0.10 -0.04 0.93 -0.12 2rjiB1 ILE 22 HD13 -0.15 0.02 0.02 -0.04 0.88 0.73 2rjiB1 SER 23 H -0.03 0.10 -0.26 -0.55 8.46 7.73 2rjiB1 SER 23 HA 0.18 0.03 0.43 -0.75 4.49 4.38 2rjiB1 SER 23 HB2 0.07 0.13 0.09 -0.04 3.95 4.19 2rjiB1 SER 23 HB3 0.15 0.03 0.07 -0.04 3.93 4.13 2rjiB1 ALA 24 H 0.04 0.49 -0.16 -0.55 8.40 8.22 2rjiB1 ALA 24 HA 0.07 0.01 0.37 -0.75 4.34 4.03 2rjiB1 ALA 24 HB3 0.03 0.07 0.08 -0.04 1.41 1.54 2rjiB1 LYS 25 H 0.06 0.54 -0.09 -0.55 8.42 8.37 2rjiB1 LYS 25 HA 0.09 0.04 0.42 -0.75 4.32 4.12 2rjiB1 TYR 26 H 0.26 0.51 -0.09 -0.55 8.29 8.42 2rjiB1 TYR 26 HA 0.27 0.02 0.44 -0.75 4.56 4.54 2rjiB1 TYR 26 HB2 0.36 -0.03 0.11 -0.04 3.06 3.46 2rjiB1 TYR 26 HB3 0.22 0.09 0.17 -0.04 2.98 3.42 2rjiB1 TYR 26 HD2 0.34 0.02 -0.01 -0.04 7.15 7.46 2rjiB1 TYR 26 HE2 0.42 0.01 -0.03 -0.04 6.85 7.20 2rjiB1 CYS 27 H 0.17 0.58 -0.21 -0.55 8.50 8.49 2rjiB1 CYS 27 HA -0.19 0.01 0.51 -0.75 4.58 4.16 2rjiB1 CYS 27 HB2 0.08 0.12 0.09 -0.04 2.97 3.21 2rjiB1 CYS 27 HB3 0.01 -0.04 0.02 -0.04 2.97 2.92 2rjiB1 ASP 28 H 0.03 0.54 -0.11 -0.55 8.40 8.31 2rjiB1 ASP 28 HA -0.06 0.01 0.52 -0.75 4.63 4.34 2rjiB1 ASP 28 HB2 -0.08 0.11 0.14 -0.04 2.71 2.84 2rjiB1 ASP 28 HB3 -0.14 -0.04 0.00 -0.04 2.70 2.48 2rjiB1 HIS 29 H 0.07 0.30 -0.34 -0.55 8.41 7.90 2rjiB1 HIS 29 HA -0.01 0.13 0.64 -0.75 4.63 4.63 2rjiB1 HIS 29 HB2 -0.01 0.14 0.17 -0.04 3.26 3.53 2rjiB1 HIS 29 HB3 0.01 -0.06 0.01 -0.04 3.20 3.11 2rjiB1 HIS 29 HD2 0.03 -0.01 0.01 -0.04 6.97 6.95 2rjiB1 HIS 29 HE1 0.07 -0.08 -0.04 -0.04 7.75 7.65 2rjiB1 MET 30 H -0.15 0.34 -0.01 -0.55 8.47 8.10 2rjiB1 MET 30 HA -0.15 -0.00 0.24 -0.75 4.52 3.85 2rjiB1 MET 30 HB2 -0.55 0.13 0.16 -0.04 2.15 1.85 2rjiB1 MET 30 HB3 -0.44 0.03 0.06 -0.04 2.03 1.64 2rjiB1 MET 30 HG2 -0.62 -0.05 -0.01 -0.04 2.63 1.91 2rjiB1 MET 30 HG3 -0.59 0.03 0.02 -0.04 2.56 1.98 2rjiB1 MET 30 HE3 0.05 -0.01 -0.02 -0.04 2.10 2.09 2rjiB1 ILE 31 H -0.17 0.37 -0.29 -0.55 8.25 7.61 2rjiB1 ILE 31 HA -0.36 0.13 0.65 -0.75 4.18 3.84 2rjiB1 ILE 31 HB -0.12 -0.08 -0.01 -0.04 1.89 1.65 2rjiB1 ILE 31 HG12 -0.10 0.24 0.05 -0.04 1.49 1.64 2rjiB1 ILE 31 HG13 -0.08 0.06 -0.15 -0.04 1.21 1.00 2rjiB1 ILE 31 HG23 -0.13 0.00 -0.05 -0.04 0.93 0.72 2rjiB1 ILE 31 HD13 -0.05 -0.05 -0.03 -0.04 0.88 0.71 2rjiB1 HIS 32 H -0.12 0.27 -1.09 -0.55 8.41 6.92 2rjiB1 HIS 32 HA -0.04 0.09 0.13 -0.75 4.63 4.05 2rjiB1 HIS 32 HB2 -0.04 0.09 0.45 -0.04 3.26 3.72 2rjiB1 HIS 32 HB3 -0.03 -0.07 0.10 -0.04 3.20 3.16 2rjiB1 HIS 32 HD2 -0.06 0.02 -0.12 -0.04 6.97 6.76 2rjiB1 HIS 32 HE1 -0.04 -0.03 -0.02 -0.04 7.75 7.61 2rjiB1 PRO 36 HA -0.01 -0.14 0.25 -0.51 4.44 4.03 2rjiB1 PRO 36 HB2 0.03 0.03 -0.10 -0.04 2.28 2.20 2rjiB1 PRO 36 HB3 0.04 -0.07 0.05 -0.04 2.02 2.00 2rjiB1 PRO 36 HG2 0.04 0.01 0.06 -0.04 2.03 2.11 2rjiB1 PRO 36 HG3 0.03 0.07 0.06 -0.04 2.03 2.14 2rjiB1 PRO 36 HD2 -0.22 -0.02 0.09 -0.04 3.68 3.49 2rjiB1 PRO 36 HD3 -0.13 -0.03 0.06 -0.04 3.65 3.50 2rjiB1 LEU 37 H 0.00 0.11 0.02 -0.55 8.37 7.95 2rjiB1 LEU 37 HA -0.00 0.22 0.80 -0.75 4.35 4.62 2rjiB1 LEU 37 HB2 -0.01 -0.02 0.10 -0.04 1.64 1.68 2rjiB1 LEU 37 HB3 -0.01 -0.05 0.12 -0.04 1.64 1.66 2rjiB1 LEU 37 HG -0.06 0.03 -0.30 -0.04 1.64 1.28 2rjiB1 LEU 37 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.83 2rjiB1 LEU 37 HD23 -0.04 0.03 -0.09 -0.04 0.89 0.75 2rjiB1 LYS 38 H 0.02 0.24 -0.16 -0.55 8.42 7.95 2rjiB1 LYS 38 HA 0.01 0.12 0.55 -0.75 4.32 4.24 2rjiB1 LYS 38 HB2 0.02 0.11 0.08 -0.04 1.87 2.05 2rjiB1 LYS 38 HB3 0.01 -0.01 -0.00 -0.04 1.79 1.75 2rjiB1 LYS 38 HG2 0.02 -0.03 -0.01 -0.04 1.46 1.40 2rjiB1 LYS 38 HG3 0.02 0.01 -0.00 -0.04 1.46 1.45 2rjiB1 LYS 38 HD2 0.01 0.04 -0.20 -0.04 1.69 1.50 2rjiB1 LYS 38 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 2rjiB1 THR 39 H 0.01 0.16 0.01 -0.55 8.28 7.91 2rjiB1 THR 39 HA 0.00 0.07 0.20 -0.75 4.39 3.91 2rjiB1 THR 39 HB 0.00 0.03 -0.04 -0.04 4.32 4.27 2rjiB1 THR 39 HG23 -0.00 -0.03 -0.07 -0.04 1.22 1.08 2rjiB1 CYS 40 H -0.01 0.13 -0.11 -0.55 8.50 7.97 2rjiB1 CYS 40 HA -0.01 0.19 0.87 -0.75 4.58 4.87 2rjiB1 CYS 40 HB2 -0.03 0.07 -0.02 -0.04 2.97 2.95 2rjiB1 CYS 40 HB3 -0.03 -0.10 0.06 -0.04 2.97 2.86 2rjiB1 THR 41 H -0.01 0.07 0.12 -0.55 8.28 7.91 2rjiB1 THR 41 HA -0.01 0.20 0.52 -0.75 4.39 4.35 2rjiB1 THR 41 HB -0.00 -0.03 0.14 -0.04 4.32 4.39 2rjiB1 THR 41 HG23 -0.01 0.05 0.08 -0.04 1.22 1.30 2rjiB1 LYS 42 H -0.01 0.20 0.18 -0.55 8.42 8.24 2rjiB1 LYS 42 HA -0.01 0.18 0.39 -0.75 4.32 4.13 2rjiB1 LYS 42 HB2 -0.01 0.07 0.18 -0.04 1.87 2.07 2rjiB1 LYS 42 HB3 -0.01 -0.07 0.10 -0.04 1.79 1.77 2rjiB1 LYS 42 HG2 -0.02 -0.02 -0.09 -0.04 1.46 1.30 2rjiB1 LYS 42 HG3 -0.02 0.06 0.05 -0.04 1.46 1.51 2rjiB1 LYS 42 HD2 -0.01 0.06 0.02 -0.04 1.69 1.72 2rjiB1 LYS 42 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.62 2rjiB1 LYS 42 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 2rjiB1 LYS 42 HE3 -0.02 0.08 -0.02 -0.04 2.99 2.99 2rjiB1 GLU 43 H -0.00 0.08 -0.12 -0.55 8.60 8.01 2rjiB1 GLU 43 HA 0.00 0.11 0.36 -0.75 4.29 4.00 2rjiB1 GLU 43 HB2 -0.00 0.04 0.08 -0.04 2.09 2.17 2rjiB1 GLU 43 HB3 -0.00 -0.05 0.06 -0.04 1.99 1.96 2rjiB1 GLU 43 HG2 0.00 0.02 -0.29 -0.04 2.34 2.03 2rjiB1 GLU 43 HG3 0.00 0.00 0.00 -0.04 2.34 2.30 2rjiB1 LYS 44 H -0.00 0.06 -0.27 -0.55 8.42 7.65 2rjiB1 LYS 44 HA -0.00 0.08 0.39 -0.75 4.32 4.04 2rjiB1 LYS 44 HB2 -0.01 -0.01 0.08 -0.04 1.87 1.89 2rjiB1 LYS 44 HB3 -0.02 0.02 0.08 -0.04 1.79 1.84 2rjiB1 LYS 44 HG2 -0.04 0.01 -0.15 -0.04 1.46 1.24 2rjiB1 LYS 44 HG3 -0.02 -0.00 0.03 -0.04 1.46 1.42 2rjiB1 THR 45 H -0.01 0.55 -0.25 -0.55 8.28 8.03 2rjiB1 THR 45 HA -0.01 -0.02 0.37 -0.75 4.39 3.97 2rjiB1 THR 45 HB 0.00 0.06 0.08 -0.04 4.32 4.43 2rjiB1 THR 45 HG23 0.09 0.03 -0.08 -0.04 1.22 1.22 2rjiB1 ARG 46 H 0.01 0.65 -0.09 -0.55 8.46 8.48 2rjiB1 ARG 46 HA 0.02 0.06 0.41 -0.75 4.34 4.08 2rjiB1 ARG 46 HB2 -0.00 0.09 0.08 -0.04 1.90 2.03 2rjiB1 ARG 46 HB3 0.01 0.04 0.09 -0.04 1.80 1.91 2rjiB1 ARG 46 HG2 0.02 -0.08 -0.15 -0.04 1.67 1.42 2rjiB1 ARG 46 HG3 -0.00 0.05 -0.08 -0.04 1.67 1.60 2rjiB1 ARG 46 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.14 2rjiB1 ARG 46 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.10 2rjiB1 ASN 47 H 0.03 0.58 -0.14 -0.55 8.53 8.44 2rjiB1 ASN 47 HA 0.05 -0.03 0.32 -0.75 4.76 4.34 2rjiB1 ASN 47 HB2 0.02 0.08 0.14 -0.04 2.88 3.07 2rjiB1 ASN 47 HB3 0.03 0.07 0.06 -0.04 2.79 2.90 2rjiB1 ASN 47 HD21 0.01 -0.06 -0.02 -0.04 7.03 6.92 2rjiB1 ASN 47 HD22 0.01 0.01 -0.05 -0.04 7.74 7.68 2rjiB1 LEU 48 H 0.05 0.51 -0.28 -0.55 8.37 8.10 2rjiB1 LEU 48 HA 0.06 0.01 0.41 -0.75 4.35 4.08 2rjiB1 LEU 48 HB2 -0.06 0.08 0.10 -0.04 1.64 1.72 2rjiB1 LEU 48 HB3 -0.00 0.15 0.07 -0.04 1.64 1.81 2rjiB1 LEU 48 HG -0.10 -0.02 -0.09 -0.04 1.64 1.39 2rjiB1 LEU 48 HD13 0.01 -0.00 -0.08 -0.04 0.93 0.82 2rjiB1 LEU 48 HD23 -0.78 -0.00 -0.06 -0.04 0.89 0.01 2rjiB1 CYS 49 H 0.18 0.58 -0.15 -0.55 8.50 8.56 2rjiB1 CYS 49 HA 0.42 -0.00 0.40 -0.75 4.58 4.65 2rjiB1 CYS 49 HB2 0.05 0.09 0.10 -0.04 2.97 3.16 2rjiB1 CYS 49 HB3 0.08 0.11 0.19 -0.04 2.97 3.31 2rjiB1 CYS 50 H 0.13 0.61 -0.21 -0.55 8.50 8.48 2rjiB1 CYS 50 HA 0.18 -0.05 0.31 -0.75 4.58 4.27 2rjiB1 CYS 50 HB2 0.08 0.16 -0.03 -0.04 2.97 3.14 2rjiB1 CYS 50 HB3 0.09 -0.04 -0.03 -0.04 2.97 2.94 2rjiB1 ALA 51 H 0.11 0.54 -0.24 -0.55 8.40 8.27 2rjiB1 ALA 51 HA 0.09 -0.01 0.44 -0.75 4.34 4.11 2rjiB1 ALA 51 HB3 0.07 0.02 0.07 -0.04 1.41 1.53 2rjiB1 VAL 52 H 0.15 0.64 -0.09 -0.55 8.24 8.39 2rjiB1 VAL 52 HA 0.07 -0.03 0.46 -0.75 4.13 3.88 2rjiB1 VAL 52 HB 0.16 0.19 0.19 -0.04 2.12 2.62 2rjiB1 VAL 52 HG13 -0.47 -0.01 -0.06 -0.04 0.97 0.39 2rjiB1 VAL 52 HG23 0.05 0.06 0.02 -0.04 0.95 1.04 2rjiB1 SER 53 H 0.22 0.64 -0.10 -0.55 8.46 8.67 2rjiB1 SER 53 HA 0.16 -0.01 0.44 -0.75 4.49 4.33 2rjiB1 SER 53 HB2 0.47 0.05 0.10 -0.04 3.95 4.53 2rjiB1 SER 53 HB3 0.25 0.12 0.17 -0.04 3.93 4.43 2rjiB1 ASP 54 H 0.15 0.71 -0.08 -0.55 8.40 8.63 2rjiB1 ASP 54 HA 0.08 -0.05 0.40 -0.75 4.63 4.30 2rjiB1 ASP 54 HB2 0.09 0.12 0.18 -0.04 2.71 3.07 2rjiB1 ASP 54 HB3 0.05 -0.05 -0.00 -0.04 2.70 2.67 2rjiB1 TYR 55 H 0.22 0.70 -0.11 -0.55 8.29 8.55 2rjiB1 TYR 55 HA -0.03 -0.01 0.41 -0.75 4.56 4.18 2rjiB1 TYR 55 HB2 0.05 -0.02 0.08 -0.04 3.06 3.13 2rjiB1 TYR 55 HB3 0.05 0.14 0.21 -0.04 2.98 3.34 2rjiB1 TYR 55 HD2 0.07 0.04 -0.05 -0.04 7.15 7.17 2rjiB1 TYR 55 HE2 0.14 -0.01 -0.04 -0.04 6.85 6.90 2rjiB1 CYS 56 H 0.20 0.68 -0.09 -0.55 8.50 8.73 2rjiB1 CYS 56 HA 0.04 -0.00 0.45 -0.75 4.58 4.31 2rjiB1 CYS 56 HB2 -0.03 0.11 0.15 -0.04 2.97 3.16 2rjiB1 CYS 56 HB3 0.03 -0.09 0.06 -0.04 2.97 2.94 2rjiB1 MET 57 H 0.15 0.55 -0.20 -0.55 8.47 8.42 2rjiB1 MET 57 HA 0.12 0.30 0.48 -0.75 4.52 4.67 2rjiB1 MET 57 HB2 0.06 0.12 0.15 -0.04 2.15 2.44 2rjiB1 MET 57 HB3 -0.02 -0.07 0.02 -0.04 2.03 1.93 2rjiB1 MET 57 HG2 -0.08 -0.07 0.08 -0.04 2.63 2.52 2rjiB1 MET 57 HG3 0.20 0.06 0.03 -0.04 2.56 2.81 2rjiB1 MET 57 HE3 -0.09 -0.03 0.03 -0.04 2.10 1.98 2rjiB1 SER 58 H -0.19 0.41 -0.40 -0.55 8.46 7.74 2rjiB1 SER 58 HA -0.23 0.01 0.46 -0.75 4.49 3.98 2rjiB1 SER 58 HB2 -0.37 -0.09 0.11 -0.04 3.95 3.56 2rjiB1 SER 58 HB3 -0.25 0.04 0.12 -0.04 3.93 3.80 2rjiB1 TYR 59 H -0.37 0.34 -0.34 -0.55 8.29 7.36 2rjiB1 TYR 59 HA -0.41 0.16 0.94 -0.75 4.56 4.51 2rjiB1 TYR 59 HB2 -1.59 0.07 0.06 -0.04 3.06 1.55 2rjiB1 TYR 59 HB3 -1.38 -0.09 0.02 -0.04 2.98 1.49 2rjiB1 TYR 59 HD2 -0.49 0.03 0.00 -0.04 7.15 6.65 2rjiB1 TYR 59 HE2 -0.73 -0.04 -0.05 -0.04 6.85 5.99 2rjiB1 PHE 60 H -0.07 0.44 0.12 -0.55 8.34 8.28 2rjiB1 PHE 60 HA 0.03 0.11 0.87 -0.75 4.62 4.88 2rjiB1 PHE 60 HB2 0.12 0.04 -0.12 -0.04 3.15 3.15 2rjiB1 PHE 60 HB3 0.04 -0.18 -0.08 -0.04 3.06 2.80 2rjiB1 PHE 60 HD2 0.03 0.04 -0.11 -0.04 7.28 7.20 2rjiB1 PHE 60 HE2 -0.05 0.01 -0.05 -0.04 7.38 7.25 2rjiB1 PHE 60 HZ -0.13 0.01 -0.05 -0.04 7.32 7.11 2rjiB1 THR 61 H 0.13 0.08 0.13 -0.55 8.28 8.07 2rjiB1 THR 61 HA -0.01 0.09 0.41 -0.75 4.39 4.13 2rjiB1 THR 61 HB -0.00 -0.11 0.12 -0.04 4.32 4.30 2rjiB1 THR 61 HG23 -0.03 0.08 -0.02 -0.04 1.22 1.21 2rjiB1 TYR 62 H -0.07 0.13 0.20 -0.55 8.29 8.00 2rjiB1 TYR 62 HA -1.19 0.03 0.49 -0.75 4.56 3.13 2rjiB1 TYR 62 HB2 -0.36 0.03 0.15 -0.04 3.06 2.83 2rjiB1 TYR 62 HB3 -0.25 -0.00 0.10 -0.04 2.98 2.79 2rjiB1 TYR 62 HD2 -0.62 0.01 -0.05 -0.04 7.15 6.45 2rjiB1 TYR 62 HE2 -0.21 0.02 -0.03 -0.04 6.85 6.59 2rjiB1 ASP 63 H -1.58 0.13 0.15 -0.55 8.40 6.56 2rjiB1 ASP 63 HA -0.55 0.02 0.31 -0.75 4.63 3.65 2rjiB1 ASP 63 HB2 -0.52 -0.08 -0.56 -0.04 2.71 1.52 2rjiB1 ASP 63 HB3 -0.17 0.10 0.11 -0.04 2.70 2.70 2rjiB1 SER 64 H -0.26 0.46 -0.38 -0.55 8.46 7.74 2rjiB1 SER 64 HA -0.01 0.15 0.55 -0.75 4.49 4.43 2rjiB1 SER 64 HB2 -0.02 -0.06 0.15 -0.04 3.95 3.98 2rjiB1 SER 64 HB3 -0.03 0.13 0.06 -0.04 3.93 4.04 2rjiB1 GLU 65 H 0.01 0.19 0.17 -0.55 8.60 8.43 2rjiB1 GLU 65 HA 0.12 0.13 0.43 -0.75 4.29 4.22 2rjiB1 GLU 65 HB2 -0.04 -0.02 0.09 -0.04 2.09 2.08 2rjiB1 GLU 65 HB3 -0.01 0.05 0.06 -0.04 1.99 2.05 2rjiB1 GLU 65 HG2 -0.00 0.06 0.06 -0.04 2.34 2.41 2rjiB1 GLU 65 HG3 0.03 0.04 0.10 -0.04 2.34 2.47 2rjiB1 GLU 66 H -0.15 0.10 -0.11 -0.55 8.60 7.90 2rjiB1 GLU 66 HA -0.33 0.12 0.46 -0.75 4.29 3.79 2rjiB1 GLU 66 HB2 -0.40 -0.01 0.09 -0.04 2.09 1.72 2rjiB1 GLU 66 HB3 -1.27 0.05 -0.07 -0.04 1.99 0.67 2rjiB1 GLU 66 HG2 -0.73 0.06 -0.01 -0.04 2.34 1.61 2rjiB1 GLU 66 HG3 -1.51 0.02 -0.01 -0.04 2.34 0.80 2rjiB1 TYR 67 H -0.06 0.07 -0.39 -0.55 8.29 7.37 2rjiB1 TYR 67 HA 0.03 0.10 0.31 -0.75 4.56 4.24 2rjiB1 TYR 67 HB2 -0.06 0.10 -0.22 -0.04 3.06 2.84 2rjiB1 TYR 67 HB3 -0.38 0.09 0.04 -0.04 2.98 2.69 2rjiB1 TYR 67 HD2 -0.81 0.09 -0.22 -0.04 7.15 6.17 2rjiB1 TYR 67 HE2 -0.56 0.12 -0.01 -0.04 6.85 6.36 2rjiB1 TYR 68 H -0.08 0.46 -0.21 -0.55 8.29 7.91 2rjiB1 TYR 68 HA -0.20 0.03 0.51 -0.75 4.56 4.15 2rjiB1 TYR 68 HB2 -0.03 0.09 0.10 -0.04 3.06 3.18 2rjiB1 TYR 68 HB3 -0.00 0.00 0.01 -0.04 2.98 2.95 2rjiB1 TYR 68 HD2 0.05 0.03 -0.12 -0.04 7.15 7.07 2rjiB1 TYR 68 HE2 0.05 0.13 -0.04 -0.04 6.85 6.96 2rjiB1 ASP 69 H -0.04 0.46 -0.17 -0.55 8.40 8.10 2rjiB1 ASP 69 HA -0.02 0.02 0.37 -0.75 4.63 4.25 2rjiB1 ASP 69 HB2 -0.16 0.08 0.18 -0.04 2.71 2.77 2rjiB1 ASP 69 HB3 -0.07 -0.02 0.00 -0.04 2.70 2.56 2rjiB1 CYS 70 H -0.14 0.60 -0.20 -0.55 8.50 8.22 2rjiB1 CYS 70 HA 0.01 0.00 0.41 -0.75 4.58 4.25 2rjiB1 CYS 70 HB2 0.16 0.01 0.10 -0.04 2.97 3.19 2rjiB1 CYS 70 HB3 -0.01 0.12 0.19 -0.04 2.97 3.23 2rjiB1 THR 71 H -0.30 0.54 -0.08 -0.55 8.28 7.90 2rjiB1 THR 71 HA -0.43 0.03 0.39 -0.75 4.39 3.62 2rjiB1 THR 71 HB -0.57 -0.03 0.00 -0.04 4.32 3.68 2rjiB1 THR 71 HG23 -0.66 0.05 -0.03 -0.04 1.22 0.55 2rjiB1 LYS 72 H -0.10 0.70 -0.09 -0.55 8.42 8.38 2rjiB1 LYS 72 HA 0.05 0.01 0.34 -0.75 4.32 3.97 2rjiB1 LYS 72 HB2 0.02 0.17 0.15 -0.04 1.87 2.17 2rjiB1 LYS 72 HB3 0.03 -0.02 -0.04 -0.04 1.79 1.72 2rjiB1 LYS 72 HG2 0.07 -0.03 -0.01 -0.04 1.46 1.45 2rjiB1 LYS 72 HG3 0.15 -0.01 0.03 -0.04 1.46 1.59 2rjiB1 LYS 72 HD2 0.22 -0.02 -0.01 -0.04 1.69 1.84 2rjiB1 LYS 72 HD3 0.16 0.10 0.09 -0.04 1.68 1.98 2rjiB1 ARG 73 H -0.06 0.54 -0.26 -0.55 8.46 8.13 2rjiB1 ARG 73 HA 0.02 -0.00 0.35 -0.75 4.34 3.95 2rjiB1 ARG 73 HB2 -0.00 0.19 0.16 -0.04 1.90 2.20 2rjiB1 ARG 73 HB3 0.01 0.06 0.08 -0.04 1.80 1.92 2rjiB1 ARG 73 HG2 0.04 -0.04 -0.07 -0.04 1.67 1.56 2rjiB1 ARG 73 HG3 0.03 -0.03 0.04 -0.04 1.67 1.67 2rjiB1 ARG 73 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 2rjiB1 ARG 73 HD3 0.03 0.02 -0.01 -0.04 3.22 3.21 2rjiB1 GLU 74 H -0.13 0.38 -0.19 -0.55 8.60 8.11 2rjiB1 GLU 74 HA 0.19 -0.00 0.63 -0.75 4.29 4.36 2rjiB1 GLU 74 HB2 -0.42 0.11 0.17 -0.04 2.09 1.90 2rjiB1 GLU 74 HB3 -0.13 -0.08 0.05 -0.04 1.99 1.78 2rjiB1 GLU 74 HG2 -0.04 0.34 0.14 -0.04 2.34 2.74 2rjiB1 GLU 74 HG3 -0.04 -0.07 0.04 -0.04 2.34 2.22 2rjiB1 PHE 75 H -0.44 0.63 0.03 -0.55 8.34 8.01 2rjiB1 PHE 75 HA -0.74 -0.02 0.32 -0.75 4.62 3.43 2rjiB1 PHE 75 HB2 -0.16 0.04 0.07 -0.04 3.15 3.06 2rjiB1 PHE 75 HB3 -0.34 0.02 0.05 -0.04 3.06 2.75 2rjiB1 PHE 75 HD2 -0.87 -0.02 -0.08 -0.04 7.28 6.26 2rjiB1 PHE 75 HE2 -0.09 -0.05 -0.03 -0.04 7.38 7.16 2rjiB1 PHE 75 HZ 0.06 -0.03 -0.01 -0.04 7.32 7.30 2rjiB1 ASP 76 H 0.09 0.43 -0.42 -0.55 8.40 7.95 2rjiB1 ASP 76 HA 0.11 0.09 0.52 -0.75 4.63 4.60 2rjiB1 ASP 76 HB2 0.07 0.11 0.04 -0.04 2.71 2.89 2rjiB1 ASP 76 HB3 0.07 -0.10 0.06 -0.04 2.70 2.69 2rjiB1 ASP 77 H 0.24 0.44 -0.39 -0.55 8.40 8.14 2rjiB1 ASP 77 HA 0.12 0.08 0.59 -0.75 4.63 4.66 2rjiB1 ASP 77 HB2 0.20 0.24 0.24 -0.04 2.71 3.35 2rjiB1 ASP 77 HB3 0.43 0.00 0.26 -0.04 2.70 3.36 2rjiB1 PRO 78 HA 0.12 0.15 0.25 -0.51 4.44 4.44 2rjiB1 PRO 78 HB2 0.04 -0.01 -0.00 -0.04 2.28 2.26 2rjiB1 PRO 78 HB3 0.06 0.04 0.08 -0.04 2.02 2.16 2rjiB1 PRO 78 HG2 0.03 -0.03 0.02 -0.04 2.03 2.01 2rjiB1 PRO 78 HG3 0.04 0.03 0.08 -0.04 2.03 2.14 2rjiB1 PRO 78 HD2 0.06 -0.01 0.27 -0.04 3.68 3.96 2rjiB1 PRO 78 HD3 0.08 0.46 0.36 -0.04 3.65 4.51 2rjiB1 SER 79 H 0.02 0.03 -0.60 -0.55 8.46 7.36 2rjiB1 SER 79 HA -0.06 0.06 0.44 -0.75 4.49 4.18 2rjiB1 SER 79 HB2 -0.10 -0.00 0.05 -0.04 3.95 3.85 2rjiB1 SER 79 HB3 -0.20 0.01 0.02 -0.04 3.93 3.72 2rjiB1 TYR 80 H 0.09 0.44 -0.13 -0.55 8.29 8.13 2rjiB1 TYR 80 HA -0.09 0.00 0.62 -0.75 4.56 4.34 2rjiB1 TYR 80 HB2 0.09 0.20 0.12 -0.04 3.06 3.43 2rjiB1 TYR 80 HB3 -0.50 -0.15 -0.01 -0.04 2.98 2.29 2rjiB1 TYR 80 HD2 0.05 0.16 0.08 -0.04 7.15 7.39 2rjiB1 TYR 80 HE2 0.04 0.00 0.05 -0.04 6.85 6.90 2rjiB1 THR 81 H -0.01 0.17 0.18 -0.55 8.28 8.06 2rjiB1 THR 81 HA 0.02 0.17 0.26 -0.75 4.39 4.08 2rjiB1 THR 81 HB -0.01 0.02 0.03 -0.04 4.32 4.32 2rjiB1 THR 81 HG23 -0.02 0.03 0.08 -0.04 1.22 1.26 2rjiB1 CYS 82 H -0.13 0.03 -0.26 -0.55 8.50 7.59 2rjiB1 CYS 82 HA -0.05 -0.01 0.19 -0.75 4.58 3.97 2rjiB1 CYS 82 HB2 -0.47 0.03 -0.06 -0.04 2.97 2.42 2rjiB1 CYS 82 HB3 -0.13 0.04 -0.02 -0.04 2.97 2.82 2rjiB1 PHE 83 H -0.05 0.20 -0.43 -0.55 8.34 7.51 2rjiB1 PHE 83 HA -0.02 0.20 0.67 -0.75 4.62 4.72 2rjiB1 PHE 83 HB2 0.13 0.10 -0.01 -0.04 3.15 3.34 2rjiB1 PHE 83 HB3 0.07 0.18 0.17 -0.04 3.06 3.45 2rjiB1 PHE 83 HD2 -0.05 0.18 -0.09 -0.04 7.28 7.28 2rjiB1 PHE 83 HE2 -0.41 0.00 -0.12 -0.04 7.38 6.82 2rjiB1 PHE 83 HZ 0.00 -0.02 -0.34 -0.04 7.32 6.92 2rjiB1 ARG 84 H 0.11 0.22 -0.41 -0.55 8.46 7.82 2rjiB1 ARG 84 HA 0.11 0.11 0.18 -0.75 4.34 3.98 2rjiB1 ARG 84 HB2 0.05 0.13 0.08 -0.04 1.90 2.12 2rjiB1 ARG 84 HB3 0.05 -0.07 0.05 -0.04 1.80 1.78 2rjiB1 ARG 84 HG2 0.06 -0.05 0.01 -0.04 1.67 1.65 2rjiB1 ARG 84 HG3 0.09 0.16 -0.03 -0.04 1.67 1.84 2rjiB1 ARG 84 HD2 0.03 0.03 0.09 -0.04 3.22 3.33 2rjiB1 ARG 84 HD3 0.03 -0.08 0.02 -0.04 3.22 3.15