============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 9 0.900 18.603 8.678 -2.632 -99.200 -91.000 HIS 10 0.900 14.886 14.167 -2.586 -99.200 -91.000 HIS 20 0.900 2.638 15.412 -2.130 -99.200 -91.000 PHE 28 1.000 4.239 7.831 -6.454 -99.200 -91.000 TYR 52 0.840 -6.054 -1.651 0.123 -99.200 -91.000 PHE 53 1.000 -6.834 -5.539 10.084 -99.200 -91.000 HIS 58 0.900 -3.928 -13.832 7.086 -99.200 -91.000 PHE 68 1.000 0.923 0.134 5.968 -99.200 -91.000 HIS 76 0.900 -8.984 -4.545 -14.451 -99.200 -91.000 HIS 77 0.900 -1.068 -1.669 -16.939 -99.200 -91.000 HIS 78 0.900 -7.069 -1.491 -24.268 -99.200 -91.000 HIS 79 0.900 -4.748 -9.036 -25.265 -99.200 -91.000 HIS 80 0.900 -1.572 -4.130 -30.047 -99.200 -91.000 HIS 81 0.900 -3.701 2.395 -28.564 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrpA12 MET 1 HA 0.02 0.00 0.18 -0.75 4.52 3.97 2jrpA12 MET 1 HB2 0.02 -0.00 -0.00 -0.04 2.15 2.12 2jrpA12 MET 1 HB3 0.01 -0.00 0.05 -0.04 2.03 2.04 2jrpA12 MET 1 HG2 0.01 -0.02 0.05 -0.04 2.63 2.63 2jrpA12 MET 1 HG3 0.01 0.01 -0.09 -0.04 2.56 2.45 2jrpA12 MET 1 HE3 0.01 0.00 -0.03 -0.04 2.10 2.04 2jrpA12 GLU 2 H 0.01 0.24 0.07 -0.55 8.60 8.38 2jrpA12 GLU 2 HA 0.03 0.16 0.97 -0.75 4.29 4.70 2jrpA12 GLU 2 HB2 0.01 0.00 -0.06 -0.04 2.09 2.00 2jrpA12 GLU 2 HB3 -0.00 -0.02 0.07 -0.04 1.99 1.99 2jrpA12 GLU 2 HG2 -0.00 0.04 -0.28 -0.04 2.34 2.05 2jrpA12 GLU 2 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 2jrpA12 ILE 3 H 0.02 0.16 0.13 -0.55 8.25 8.02 2jrpA12 ILE 3 HA -0.01 0.10 0.58 -0.75 4.18 4.10 2jrpA12 ILE 3 HB -0.04 -0.03 -0.08 -0.04 1.89 1.70 2jrpA12 ILE 3 HG12 0.03 0.02 -0.05 -0.04 1.49 1.45 2jrpA12 ILE 3 HG13 0.04 0.04 0.13 -0.04 1.21 1.38 2jrpA12 ILE 3 HG23 0.00 0.02 -0.00 -0.04 0.93 0.90 2jrpA12 ILE 3 HD13 0.02 -0.05 0.07 -0.04 0.88 0.87 2jrpA12 THR 4 H -0.04 0.21 0.20 -0.55 8.28 8.10 2jrpA12 THR 4 HA -0.03 0.06 0.94 -0.75 4.39 4.60 2jrpA12 THR 4 HB -0.01 -0.01 -0.28 -0.04 4.32 3.98 2jrpA12 THR 4 HG23 -0.06 0.01 -0.41 -0.04 1.22 0.72 2jrpA12 CYS 5 H -0.00 0.73 0.16 -0.55 8.50 8.84 2jrpA12 CYS 5 HA -0.17 0.21 0.72 -0.75 4.58 4.58 2jrpA12 CYS 5 HB2 0.04 0.04 0.03 -0.04 2.97 3.03 2jrpA12 CYS 5 HB3 0.05 -0.11 0.16 -0.04 2.97 3.03 2jrpA12 PRO 6 HA 0.01 0.11 0.22 -0.51 4.44 4.27 2jrpA12 PRO 6 HB2 -0.00 0.06 -0.01 -0.04 2.28 2.28 2jrpA12 PRO 6 HB3 -0.03 0.07 0.11 -0.04 2.02 2.13 2jrpA12 PRO 6 HG2 -0.03 -0.01 0.07 -0.04 2.03 2.03 2jrpA12 PRO 6 HG3 -0.08 0.09 0.09 -0.04 2.03 2.10 2jrpA12 PRO 6 HD2 -0.19 0.02 0.25 -0.04 3.68 3.72 2jrpA12 PRO 6 HD3 -0.17 0.39 0.31 -0.04 3.65 4.14 2jrpA12 VAL 7 H 0.02 0.05 -0.42 -0.55 8.24 7.35 2jrpA12 VAL 7 HA 0.03 0.21 0.58 -0.75 4.13 4.20 2jrpA12 VAL 7 HB 0.04 -0.01 0.01 -0.04 2.12 2.12 2jrpA12 VAL 7 HG13 0.06 -0.01 -0.14 -0.04 0.97 0.84 2jrpA12 VAL 7 HG23 0.03 0.02 0.07 -0.04 0.95 1.02 2jrpA12 CYS 8 H 0.07 0.27 -0.26 -0.55 8.50 8.03 2jrpA12 CYS 8 HA 0.10 0.29 0.95 -0.75 4.58 5.16 2jrpA12 CYS 8 HB2 0.07 -0.09 0.03 -0.04 2.97 2.95 2jrpA12 CYS 8 HB3 0.04 -0.01 0.06 -0.04 2.97 3.02 2jrpA12 HIS 9 H 0.13 0.47 0.11 -0.55 8.41 8.57 2jrpA12 HIS 9 HA 0.01 0.03 0.23 -0.75 4.63 4.14 2jrpA12 HIS 9 HB2 0.02 0.01 -0.14 -0.04 3.26 3.12 2jrpA12 HIS 9 HB3 0.05 0.23 -0.10 -0.04 3.20 3.35 2jrpA12 HIS 9 HD2 -0.02 -0.00 0.02 -0.04 6.97 6.93 2jrpA12 HIS 9 HE1 -0.05 -0.02 0.02 -0.04 7.75 7.66 2jrpA12 HIS 10 H 0.17 -0.05 -0.54 -0.55 8.41 7.45 2jrpA12 HIS 10 HA -0.12 0.22 0.80 -0.75 4.63 4.77 2jrpA12 HIS 10 HB2 -0.00 -0.11 -0.00 -0.04 3.26 3.11 2jrpA12 HIS 10 HB3 -0.02 0.02 0.02 -0.04 3.20 3.18 2jrpA12 HIS 10 HD2 -0.01 -0.03 0.04 -0.04 6.97 6.93 2jrpA12 HIS 10 HE1 0.04 0.02 0.01 -0.04 7.75 7.77 2jrpA12 ALA 11 H -0.03 0.14 0.15 -0.55 8.40 8.12 2jrpA12 ALA 11 HA -0.02 0.12 0.45 -0.75 4.34 4.14 2jrpA12 ALA 11 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 2jrpA12 LEU 12 H 0.01 0.66 0.33 -0.55 8.37 8.82 2jrpA12 LEU 12 HA 0.07 0.16 0.65 -0.75 4.35 4.48 2jrpA12 LEU 12 HB2 0.02 0.10 -0.01 -0.04 1.64 1.72 2jrpA12 LEU 12 HB3 0.09 -0.12 -0.28 -0.04 1.64 1.29 2jrpA12 LEU 12 HG -0.03 -0.09 -0.34 -0.04 1.64 1.14 2jrpA12 LEU 12 HD13 -0.20 0.01 -0.35 -0.04 0.93 0.34 2jrpA12 LEU 12 HD23 0.10 -0.02 -0.32 -0.04 0.89 0.61 2jrpA12 GLU 13 H 0.10 0.46 0.29 -0.55 8.60 8.91 2jrpA12 GLU 13 HA 0.04 0.08 0.61 -0.75 4.29 4.26 2jrpA12 GLU 13 HB2 0.06 0.02 0.11 -0.04 2.09 2.24 2jrpA12 GLU 13 HB3 0.09 -0.03 0.18 -0.04 1.99 2.20 2jrpA12 GLU 13 HG2 0.02 -0.01 -0.41 -0.04 2.34 1.91 2jrpA12 GLU 13 HG3 0.02 0.03 -0.02 -0.04 2.34 2.33 2jrpA12 ARG 14 H 0.03 0.20 0.22 -0.55 8.46 8.36 2jrpA12 ARG 14 HA 0.03 0.14 0.77 -0.75 4.34 4.53 2jrpA12 ARG 14 HB2 0.00 0.06 0.11 -0.04 1.90 2.03 2jrpA12 ARG 14 HB3 -0.01 0.01 0.20 -0.04 1.80 1.96 2jrpA12 ARG 14 HG2 -0.06 -0.28 -0.14 -0.04 1.67 1.14 2jrpA12 ARG 14 HG3 -0.06 0.02 -0.13 -0.04 1.67 1.45 2jrpA12 ARG 14 HD2 -0.27 0.14 0.01 -0.04 3.22 3.05 2jrpA12 ARG 14 HD3 -0.09 0.01 0.01 -0.04 3.22 3.11 2jrpA12 ASN 15 H 0.02 0.70 0.37 -0.55 8.53 9.06 2jrpA12 ASN 15 HA -0.01 0.12 0.61 -0.75 4.76 4.73 2jrpA12 ASN 15 HB2 -0.01 -0.05 0.09 -0.04 2.88 2.87 2jrpA12 ASN 15 HB3 -0.02 -0.02 0.12 -0.04 2.79 2.84 2jrpA12 ASN 15 HD21 0.04 0.12 -0.07 -0.04 7.03 7.08 2jrpA12 ASN 15 HD22 0.00 -0.04 -0.07 -0.04 7.74 7.59 2jrpA12 GLY 16 H -0.03 0.14 -0.33 -0.55 8.43 7.66 2jrpA12 GLY 16 HA2 -0.08 0.08 0.28 -0.51 4.01 3.78 2jrpA12 GLY 16 HA3 -0.05 0.17 0.82 -0.51 4.01 4.44 2jrpA12 ASP 17 H -0.03 0.19 0.02 -0.55 8.40 8.03 2jrpA12 ASP 17 HA -0.04 0.23 0.66 -0.75 4.63 4.72 2jrpA12 ASP 17 HB2 -0.00 0.02 0.05 -0.04 2.71 2.74 2jrpA12 ASP 17 HB3 0.00 0.03 0.21 -0.04 2.70 2.90 2jrpA12 THR 18 H -0.01 -0.01 -0.13 -0.55 8.28 7.58 2jrpA12 THR 18 HA 0.05 0.32 1.00 -0.75 4.39 5.00 2jrpA12 THR 18 HB 0.03 -0.07 -0.05 -0.04 4.32 4.19 2jrpA12 THR 18 HG23 0.06 0.04 -0.19 -0.04 1.22 1.09 2jrpA12 ALA 19 H 0.12 0.80 0.30 -0.55 8.40 9.07 2jrpA12 ALA 19 HA 0.09 0.25 0.89 -0.75 4.34 4.82 2jrpA12 ALA 19 HB3 0.11 0.00 -0.13 -0.04 1.41 1.35 2jrpA12 HIS 20 H 0.17 0.49 0.09 -0.55 8.41 8.62 2jrpA12 HIS 20 HA 0.09 0.32 1.05 -0.75 4.63 5.33 2jrpA12 HIS 20 HB2 0.02 -0.01 -0.19 -0.04 3.26 3.05 2jrpA12 HIS 20 HB3 0.03 0.02 0.10 -0.04 3.20 3.31 2jrpA12 HIS 20 HD2 0.02 -0.11 -0.34 -0.04 6.97 6.50 2jrpA12 HIS 20 HE1 -0.01 0.06 -0.10 -0.04 7.75 7.65 2jrpA12 CYS 21 H -0.20 0.61 0.24 -0.55 8.50 8.61 2jrpA12 CYS 21 HA 0.02 0.19 0.91 -0.75 4.58 4.95 2jrpA12 CYS 21 HB2 0.15 0.07 -0.01 -0.04 2.97 3.13 2jrpA12 CYS 21 HB3 0.01 -0.04 0.13 -0.04 2.97 3.04 2jrpA12 GLU 22 H 0.02 0.28 0.18 -0.55 8.60 8.53 2jrpA12 GLU 22 HA 0.04 0.16 0.56 -0.75 4.29 4.30 2jrpA12 GLU 22 HB2 0.03 0.01 0.15 -0.04 2.09 2.24 2jrpA12 GLU 22 HB3 0.03 0.06 0.06 -0.04 1.99 2.10 2jrpA12 GLU 22 HG2 0.18 0.00 0.00 -0.04 2.34 2.48 2jrpA12 GLU 22 HG3 0.08 0.04 0.04 -0.04 2.34 2.46 2jrpA12 THR 23 H -0.07 0.05 -0.08 -0.55 8.28 7.63 2jrpA12 THR 23 HA -0.08 0.22 0.55 -0.75 4.39 4.32 2jrpA12 THR 23 HB -0.14 0.08 0.18 -0.04 4.32 4.39 2jrpA12 THR 23 HG23 -0.36 0.02 0.01 -0.04 1.22 0.85 2jrpA12 CYS 24 H -0.08 -0.02 -0.95 -0.55 8.50 6.90 2jrpA12 CYS 24 HA -0.04 0.22 0.67 -0.75 4.58 4.68 2jrpA12 CYS 24 HB2 -0.03 -0.11 -0.06 -0.04 2.97 2.73 2jrpA12 CYS 24 HB3 -0.04 0.00 -0.05 -0.04 2.97 2.84 2jrpA12 ALA 25 H -0.17 0.35 0.14 -0.55 8.40 8.18 2jrpA12 ALA 25 HA -0.18 0.05 0.35 -0.75 4.34 3.80 2jrpA12 ALA 25 HB3 -0.00 0.07 0.17 -0.04 1.41 1.60 2jrpA12 LYS 26 H -0.20 -0.05 -0.21 -0.55 8.42 7.41 2jrpA12 LYS 26 HA -0.20 0.18 0.71 -0.75 4.32 4.27 2jrpA12 LYS 26 HB2 -0.22 -0.11 0.00 -0.04 1.87 1.50 2jrpA12 LYS 26 HB3 -0.56 0.06 -0.04 -0.04 1.79 1.21 2jrpA12 LYS 26 HG2 -0.13 0.07 -0.08 -0.04 1.46 1.28 2jrpA12 LYS 26 HG3 -0.09 0.02 -0.19 -0.04 1.46 1.16 2jrpA12 LYS 26 HD2 -0.10 0.02 -0.04 -0.04 1.69 1.54 2jrpA12 LYS 26 HD3 -0.02 0.05 -0.03 -0.04 1.68 1.63 2jrpA12 LYS 26 HE2 0.07 -0.04 -0.05 -0.04 2.99 2.92 2jrpA12 LYS 26 HE3 0.19 -0.03 -0.07 -0.04 2.99 3.04 2jrpA12 ASP 27 H -0.27 0.20 0.17 -0.55 8.40 7.95 2jrpA12 ASP 27 HA -0.05 0.29 1.06 -0.75 4.63 5.17 2jrpA12 ASP 27 HB2 -0.05 -0.01 0.09 -0.04 2.71 2.69 2jrpA12 ASP 27 HB3 0.02 0.01 -0.06 -0.04 2.70 2.63 2jrpA12 PHE 28 H 0.15 0.86 0.34 -0.55 8.34 9.13 2jrpA12 PHE 28 HA 0.01 0.16 0.94 -0.75 4.62 4.98 2jrpA12 PHE 28 HB2 0.01 -0.04 0.03 -0.04 3.15 3.11 2jrpA12 PHE 28 HB3 0.02 0.08 -0.02 -0.04 3.06 3.09 2jrpA12 PHE 28 HD2 0.00 0.06 -0.13 -0.04 7.28 7.17 2jrpA12 PHE 28 HE2 -0.02 -0.03 -0.10 -0.04 7.38 7.19 2jrpA12 PHE 28 HZ -0.01 -0.03 -0.08 -0.04 7.32 7.16 2jrpA12 SER 29 H 0.14 0.16 0.19 -0.55 8.46 8.39 2jrpA12 SER 29 HA 0.08 0.14 0.76 -0.75 4.49 4.72 2jrpA12 SER 29 HB2 0.09 0.07 -0.00 -0.04 3.95 4.06 2jrpA12 SER 29 HB3 0.07 -0.02 0.10 -0.04 3.93 4.03 2jrpA12 LEU 30 H 0.08 0.42 0.27 -0.55 8.37 8.60 2jrpA12 LEU 30 HA 0.06 0.23 0.86 -0.75 4.35 4.75 2jrpA12 LEU 30 HB2 -0.02 0.06 -0.02 -0.04 1.64 1.62 2jrpA12 LEU 30 HB3 0.02 0.00 -0.18 -0.04 1.64 1.44 2jrpA12 LEU 30 HG 0.05 -0.03 -0.32 -0.04 1.64 1.30 2jrpA12 LEU 30 HD13 -0.05 0.00 -0.25 -0.04 0.93 0.59 2jrpA12 LEU 30 HD23 0.05 0.03 -0.37 -0.04 0.89 0.55 2jrpA12 GLN 31 H 0.03 0.75 0.31 -0.55 8.47 9.02 2jrpA12 GLN 31 HA -0.22 0.12 0.94 -0.75 4.36 4.45 2jrpA12 GLN 31 HB2 -0.15 0.04 0.05 -0.04 2.15 2.05 2jrpA12 GLN 31 HB3 -0.42 0.06 -0.15 -0.04 2.02 1.46 2jrpA12 GLN 31 HG2 -0.35 0.08 -0.13 -0.04 2.40 1.96 2jrpA12 GLN 31 HG3 -1.11 -0.02 -0.08 -0.04 2.39 1.14 2jrpA12 GLN 31 HE21 0.09 -0.03 -0.25 -0.04 6.97 6.74 2jrpA12 GLN 31 HE22 0.07 -0.01 -0.30 -0.04 7.69 7.40 2jrpA12 ALA 32 H 0.24 0.09 0.14 -0.55 8.40 8.32 2jrpA12 ALA 32 HA 0.28 0.12 0.68 -0.75 4.34 4.66 2jrpA12 ALA 32 HB3 0.40 0.02 0.16 -0.04 1.41 1.95 2jrpA12 LEU 33 H -0.02 0.46 0.15 -0.55 8.37 8.42 2jrpA12 LEU 33 HA -0.01 0.23 0.91 -0.75 4.35 4.73 2jrpA12 LEU 33 HB2 -0.02 0.24 0.13 -0.04 1.64 1.95 2jrpA12 LEU 33 HB3 -0.03 0.00 -0.08 -0.04 1.64 1.49 2jrpA12 LEU 33 HG -0.03 -0.14 -0.01 -0.04 1.64 1.42 2jrpA12 LEU 33 HD13 -0.08 0.05 -0.41 -0.04 0.93 0.44 2jrpA12 LEU 33 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.77 2jrpA12 CYS 34 H -0.01 0.38 0.25 -0.55 8.50 8.58 2jrpA12 CYS 34 HA -0.03 0.20 0.85 -0.75 4.58 4.85 2jrpA12 CYS 34 HB2 0.04 0.16 0.20 -0.04 2.97 3.33 2jrpA12 CYS 34 HB3 0.08 -0.15 0.08 -0.04 2.97 2.95 2jrpA12 PRO 35 HA -0.01 0.13 0.38 -0.51 4.44 4.42 2jrpA12 PRO 35 HB2 -0.00 0.01 -0.03 -0.04 2.28 2.22 2jrpA12 PRO 35 HB3 -0.01 0.06 0.08 -0.04 2.02 2.11 2jrpA12 PRO 35 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 2jrpA12 PRO 35 HG3 -0.02 0.14 0.08 -0.04 2.03 2.19 2jrpA12 PRO 35 HD2 0.03 0.03 0.20 -0.04 3.68 3.90 2jrpA12 PRO 35 HD3 -0.03 0.22 0.26 -0.04 3.65 4.07 2jrpA12 ASP 36 H 0.03 0.05 -0.24 -0.55 8.40 7.69 2jrpA12 ASP 36 HA -0.02 0.17 0.57 -0.75 4.63 4.60 2jrpA12 ASP 36 HB2 -0.07 0.03 0.05 -0.04 2.71 2.68 2jrpA12 ASP 36 HB3 -0.02 -0.01 0.03 -0.04 2.70 2.66 2jrpA12 CYS 37 H 0.03 0.02 -0.38 -0.55 8.50 7.62 2jrpA12 CYS 37 HA 0.00 0.17 0.74 -0.75 4.58 4.74 2jrpA12 CYS 37 HB2 0.02 -0.04 0.04 -0.04 2.97 2.95 2jrpA12 CYS 37 HB3 0.01 0.12 -0.11 -0.04 2.97 2.95 2jrpA12 ARG 38 H -0.00 0.20 -0.04 -0.55 8.46 8.07 2jrpA12 ARG 38 HA -0.01 0.13 0.79 -0.75 4.34 4.49 2jrpA12 ARG 38 HB2 -0.02 0.00 0.17 -0.04 1.90 2.01 2jrpA12 ARG 38 HB3 -0.01 0.09 0.03 -0.04 1.80 1.87 2jrpA12 ARG 38 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.63 2jrpA12 ARG 38 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.64 2jrpA12 ARG 38 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 2jrpA12 ARG 38 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.20 2jrpA12 GLN 39 H 0.00 0.20 -0.72 -0.55 8.47 7.41 2jrpA12 GLN 39 HA -0.01 0.25 0.82 -0.75 4.36 4.67 2jrpA12 GLN 39 HB2 0.02 -0.06 0.01 -0.04 2.15 2.08 2jrpA12 GLN 39 HB3 0.02 0.08 0.13 -0.04 2.02 2.20 2jrpA12 GLN 39 HG2 0.01 0.03 -0.00 -0.04 2.40 2.39 2jrpA12 GLN 39 HG3 -0.00 0.08 -0.10 -0.04 2.39 2.33 2jrpA12 GLN 39 HE21 0.01 0.03 -0.02 -0.04 6.97 6.95 2jrpA12 GLN 39 HE22 0.00 0.03 -0.01 -0.04 7.69 7.67 2jrpA12 PRO 40 HA -0.15 0.12 0.36 -0.51 4.44 4.26 2jrpA12 PRO 40 HB2 0.16 -0.02 -0.06 -0.04 2.28 2.31 2jrpA12 PRO 40 HB3 0.14 0.01 0.11 -0.04 2.02 2.25 2jrpA12 PRO 40 HG2 0.05 0.04 0.09 -0.04 2.03 2.18 2jrpA12 PRO 40 HG3 -0.01 0.16 0.12 -0.04 2.03 2.25 2jrpA12 PRO 40 HD2 0.03 0.08 0.14 -0.04 3.68 3.89 2jrpA12 PRO 40 HD3 -0.00 0.14 0.20 -0.04 3.65 3.95 2jrpA12 LEU 41 H 0.05 -0.04 -1.17 -0.55 8.37 6.66 2jrpA12 LEU 41 HA 0.06 -0.02 0.20 -0.75 4.35 3.84 2jrpA12 LEU 41 HB2 0.17 0.04 -0.31 -0.04 1.64 1.49 2jrpA12 LEU 41 HB3 0.04 -0.12 -0.14 -0.04 1.64 1.38 2jrpA12 LEU 41 HG 0.05 0.30 -0.05 -0.04 1.64 1.90 2jrpA12 LEU 41 HD13 0.01 -0.00 -0.18 -0.04 0.93 0.72 2jrpA12 LEU 41 HD23 0.03 -0.07 0.10 -0.04 0.89 0.90 2jrpA12 GLN 42 H 0.14 0.09 -0.06 -0.55 8.47 8.09 2jrpA12 GLN 42 HA 0.09 0.08 0.51 -0.75 4.36 4.28 2jrpA12 GLN 42 HB2 0.05 -0.04 -0.09 -0.04 2.15 2.03 2jrpA12 GLN 42 HB3 0.08 0.33 0.15 -0.04 2.02 2.53 2jrpA12 GLN 42 HG2 0.05 0.10 -0.15 -0.04 2.40 2.35 2jrpA12 GLN 42 HG3 0.05 0.03 0.08 -0.04 2.39 2.51 2jrpA12 GLN 42 HE21 0.04 0.09 -0.00 -0.04 6.97 7.05 2jrpA12 GLN 42 HE22 0.04 -0.08 0.05 -0.04 7.69 7.66 2jrpA12 VAL 43 H 0.08 0.12 0.06 -0.55 8.24 7.95 2jrpA12 VAL 43 HA -0.21 0.11 0.58 -0.75 4.13 3.87 2jrpA12 VAL 43 HB -0.04 0.04 0.09 -0.04 2.12 2.17 2jrpA12 VAL 43 HG13 0.02 -0.01 0.08 -0.04 0.97 1.02 2jrpA12 VAL 43 HG23 -0.28 -0.01 -0.16 -0.04 0.95 0.46 2jrpA12 LEU 44 H -0.13 0.83 0.57 -0.55 8.37 9.10 2jrpA12 LEU 44 HA -0.04 0.14 0.94 -0.75 4.35 4.63 2jrpA12 LEU 44 HB2 -0.04 -0.04 0.14 -0.04 1.64 1.66 2jrpA12 LEU 44 HB3 -0.03 -0.04 0.07 -0.04 1.64 1.61 2jrpA12 LEU 44 HG 0.06 0.24 0.05 -0.04 1.64 1.95 2jrpA12 LEU 44 HD13 0.07 -0.02 -0.03 -0.04 0.93 0.91 2jrpA12 LEU 44 HD23 0.03 0.01 -0.09 -0.04 0.89 0.80 2jrpA12 LYS 45 H -0.04 0.22 0.17 -0.55 8.42 8.21 2jrpA12 LYS 45 HA -0.07 0.29 0.95 -0.75 4.32 4.74 2jrpA12 LYS 45 HB2 -0.04 0.06 -0.12 -0.04 1.87 1.73 2jrpA12 LYS 45 HB3 -0.06 -0.01 -0.13 -0.04 1.79 1.54 2jrpA12 LYS 45 HG2 -0.03 -0.03 0.02 -0.04 1.46 1.37 2jrpA12 LYS 45 HG3 -0.03 -0.02 -0.05 -0.04 1.46 1.31 2jrpA12 LYS 45 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.56 2jrpA12 LYS 45 HD3 -0.02 0.04 -0.12 -0.04 1.68 1.53 2jrpA12 LYS 45 HE2 -0.02 -0.00 -0.08 -0.04 2.99 2.85 2jrpA12 LYS 45 HE3 -0.04 0.01 -0.14 -0.04 2.99 2.78 2jrpA12 ALA 46 H -0.05 0.75 0.17 -0.55 8.40 8.73 2jrpA12 ALA 46 HA -0.03 0.15 0.93 -0.75 4.34 4.63 2jrpA12 ALA 46 HB3 -0.04 0.01 0.01 -0.04 1.41 1.35 2jrpA12 CYS 47 H -0.02 0.20 0.07 -0.55 8.50 8.20 2jrpA12 CYS 47 HA -0.02 0.06 0.39 -0.75 4.58 4.26 2jrpA12 CYS 47 HB2 -0.02 0.02 0.27 -0.04 2.97 3.19 2jrpA12 CYS 47 HB3 -0.02 0.05 0.11 -0.04 2.97 3.07 2jrpA12 GLY 48 H -0.02 0.23 0.42 -0.55 8.43 8.51 2jrpA12 GLY 48 HA2 -0.02 0.21 0.81 -0.51 4.01 4.49 2jrpA12 GLY 48 HA3 -0.02 -0.01 0.31 -0.51 4.01 3.78 2jrpA12 ALA 49 H -0.03 0.50 0.21 -0.55 8.40 8.52 2jrpA12 ALA 49 HA -0.03 0.15 0.88 -0.75 4.34 4.58 2jrpA12 ALA 49 HB3 -0.04 0.02 0.09 -0.04 1.41 1.44 2jrpA12 VAL 50 H -0.04 0.18 0.23 -0.55 8.24 8.05 2jrpA12 VAL 50 HA -0.10 0.29 1.15 -0.75 4.13 4.72 2jrpA12 VAL 50 HB -0.22 0.03 0.04 -0.04 2.12 1.92 2jrpA12 VAL 50 HG13 -0.06 -0.00 -0.19 -0.04 0.97 0.68 2jrpA12 VAL 50 HG23 -0.02 -0.01 0.07 -0.04 0.95 0.96 2jrpA12 ASP 51 H -0.18 0.84 0.39 -0.55 8.40 8.90 2jrpA12 ASP 51 HA 0.02 0.14 0.88 -0.75 4.63 4.91 2jrpA12 ASP 51 HB2 -0.04 0.02 -0.26 -0.04 2.71 2.39 2jrpA12 ASP 51 HB3 -0.06 -0.03 0.02 -0.04 2.70 2.59 2jrpA12 TYR 52 H 0.30 0.17 0.15 -0.55 8.29 8.36 2jrpA12 TYR 52 HA 0.10 0.18 0.87 -0.75 4.56 4.96 2jrpA12 TYR 52 HB2 0.13 -0.09 0.32 -0.04 3.06 3.38 2jrpA12 TYR 52 HB3 0.08 0.16 -0.03 -0.04 2.98 3.15 2jrpA12 TYR 52 HD2 0.08 0.19 0.12 -0.04 7.15 7.50 2jrpA12 TYR 52 HE2 0.05 0.11 0.04 -0.04 6.85 7.01 2jrpA12 PHE 53 H 0.20 0.76 0.21 -0.55 8.34 8.96 2jrpA12 PHE 53 HA 0.03 0.10 0.87 -0.75 4.62 4.86 2jrpA12 PHE 53 HB2 0.03 -0.06 -0.35 -0.04 3.15 2.73 2jrpA12 PHE 53 HB3 0.01 0.03 0.00 -0.04 3.06 3.05 2jrpA12 PHE 53 HD2 0.02 0.04 -0.12 -0.04 7.28 7.17 2jrpA12 PHE 53 HE2 -0.01 0.09 0.05 -0.04 7.38 7.48 2jrpA12 PHE 53 HZ -0.01 -0.02 -0.03 -0.04 7.32 7.21 2jrpA12 CYS 54 H -0.34 0.16 0.10 -0.55 8.50 7.88 2jrpA12 CYS 54 HA -0.02 0.03 0.34 -0.75 4.58 4.17 2jrpA12 CYS 54 HB2 -0.38 0.35 0.17 -0.04 2.97 3.06 2jrpA12 CYS 54 HB3 -0.06 -0.24 -0.05 -0.04 2.97 2.58 2jrpA12 GLN 55 H 0.02 0.14 0.07 -0.55 8.47 8.16 2jrpA12 GLN 55 HA 0.03 0.20 0.86 -0.75 4.36 4.69 2jrpA12 GLN 55 HB2 0.05 -0.09 0.20 -0.04 2.15 2.27 2jrpA12 GLN 55 HB3 0.05 0.02 0.04 -0.04 2.02 2.09 2jrpA12 GLN 55 HG2 0.14 0.19 -0.24 -0.04 2.40 2.45 2jrpA12 GLN 55 HG3 0.08 0.01 -0.02 -0.04 2.39 2.42 2jrpA12 GLN 55 HE21 0.28 0.22 -0.44 -0.04 6.97 6.99 2jrpA12 GLN 55 HE22 0.38 -0.07 -0.07 -0.04 7.69 7.88 2jrpA12 ASN 56 H 0.03 0.17 0.13 -0.55 8.53 8.32 2jrpA12 ASN 56 HA 0.03 0.15 0.71 -0.75 4.76 4.89 2jrpA12 ASN 56 HB2 0.02 0.02 0.06 -0.04 2.88 2.94 2jrpA12 ASN 56 HB3 0.02 0.01 0.19 -0.04 2.79 2.97 2jrpA12 ASN 56 HD21 0.02 -0.01 0.00 -0.04 7.03 7.00 2jrpA12 ASN 56 HD22 0.01 0.02 -0.04 -0.04 7.74 7.69 2jrpA12 GLY 57 H 0.03 0.26 -0.01 -0.55 8.43 8.16 2jrpA12 GLY 57 HA2 0.02 0.04 0.31 -0.51 4.01 3.87 2jrpA12 GLY 57 HA3 0.03 0.21 0.81 -0.51 4.01 4.55 2jrpA12 HIS 58 H 0.08 0.02 -0.37 -0.55 8.41 7.59 2jrpA12 HIS 58 HA -0.03 0.23 0.90 -0.75 4.63 4.97 2jrpA12 HIS 58 HB2 -0.04 0.00 -0.12 -0.04 3.26 3.07 2jrpA12 HIS 58 HB3 -0.07 -0.10 0.05 -0.04 3.20 3.04 2jrpA12 HIS 58 HD2 -0.05 0.01 -0.40 -0.04 6.97 6.48 2jrpA12 HIS 58 HE1 -0.05 -0.10 -0.03 -0.04 7.75 7.52 2jrpA12 GLY 59 H -0.02 -0.05 -0.14 -0.55 8.43 7.68 2jrpA12 GLY 59 HA2 -0.03 0.12 0.30 -0.51 4.01 3.89 2jrpA12 GLY 59 HA3 0.00 0.21 0.79 -0.51 4.01 4.51 2jrpA12 LEU 60 H -0.07 0.08 0.14 -0.55 8.37 7.97 2jrpA12 LEU 60 HA -0.83 0.12 0.44 -0.75 4.35 3.32 2jrpA12 LEU 60 HB2 0.33 0.01 -0.01 -0.04 1.64 1.93 2jrpA12 LEU 60 HB3 0.23 0.03 0.10 -0.04 1.64 1.95 2jrpA12 LEU 60 HG 0.01 -0.03 0.13 -0.04 1.64 1.71 2jrpA12 LEU 60 HD13 0.06 -0.01 -0.17 -0.04 0.93 0.77 2jrpA12 LEU 60 HD23 0.10 0.00 0.02 -0.04 0.89 0.96 2jrpA12 ILE 61 H -0.99 0.17 0.19 -0.55 8.25 7.07 2jrpA12 ILE 61 HA -0.16 0.17 0.90 -0.75 4.18 4.34 2jrpA12 ILE 61 HB -0.32 -0.03 0.07 -0.04 1.89 1.57 2jrpA12 ILE 61 HG12 -0.65 0.11 -0.24 -0.04 1.49 0.67 2jrpA12 ILE 61 HG13 -0.36 -0.05 -0.04 -0.04 1.21 0.72 2jrpA12 ILE 61 HG23 -0.09 0.02 -0.21 -0.04 0.93 0.61 2jrpA12 ILE 61 HD13 -0.19 0.04 -0.06 -0.04 0.88 0.63 2jrpA12 SER 62 H -0.02 0.20 0.07 -0.55 8.46 8.16 2jrpA12 SER 62 HA 0.09 0.05 0.52 -0.75 4.49 4.39 2jrpA12 SER 62 HB2 0.02 0.07 0.14 -0.04 3.95 4.14 2jrpA12 SER 62 HB3 0.00 0.02 0.14 -0.04 3.93 4.05 2jrpA12 LYS 63 H 0.12 0.19 0.24 -0.55 8.42 8.42 2jrpA12 LYS 63 HA 0.03 0.09 0.25 -0.75 4.32 3.94 2jrpA12 LYS 63 HB2 0.24 0.04 0.19 -0.04 1.87 2.29 2jrpA12 LYS 63 HB3 0.26 0.07 0.14 -0.04 1.79 2.22 2jrpA12 LYS 63 HG2 0.10 -0.07 0.13 -0.04 1.46 1.58 2jrpA12 LYS 63 HG3 0.11 0.03 -0.07 -0.04 1.46 1.49 2jrpA12 LYS 63 HD2 0.10 0.02 0.01 -0.04 1.69 1.79 2jrpA12 LYS 63 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 2jrpA12 LYS 63 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 2jrpA12 LYS 63 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 2jrpA12 LYS 64 H 0.02 0.01 -0.69 -0.55 8.42 7.21 2jrpA12 LYS 64 HA 0.01 0.27 0.91 -0.75 4.32 4.75 2jrpA12 LYS 64 HB2 0.02 -0.06 0.01 -0.04 1.87 1.79 2jrpA12 LYS 64 HB3 0.01 0.05 0.15 -0.04 1.79 1.96 2jrpA12 LYS 64 HG2 0.06 0.09 0.04 -0.04 1.46 1.60 2jrpA12 LYS 64 HG3 0.05 -0.08 -0.08 -0.04 1.46 1.30 2jrpA12 LYS 64 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.64 2jrpA12 LYS 64 HD3 0.03 0.03 0.03 -0.04 1.68 1.72 2jrpA12 LYS 64 HE2 0.04 0.03 0.00 -0.04 2.99 3.03 2jrpA12 LYS 64 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 2jrpA12 ARG 65 H -0.05 0.38 0.01 -0.55 8.46 8.25 2jrpA12 ARG 65 HA -0.06 0.22 0.85 -0.75 4.34 4.60 2jrpA12 ARG 65 HB2 -0.04 0.08 0.09 -0.04 1.90 1.99 2jrpA12 ARG 65 HB3 -0.04 -0.03 0.15 -0.04 1.80 1.84 2jrpA12 ARG 65 HG2 -0.02 0.09 -0.02 -0.04 1.67 1.67 2jrpA12 ARG 65 HG3 -0.01 -0.12 -0.24 -0.04 1.67 1.25 2jrpA12 ARG 65 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.16 2jrpA12 ARG 65 HD3 -0.01 -0.07 0.02 -0.04 3.22 3.12 2jrpA12 VAL 66 H -0.18 -0.06 -0.11 -0.55 8.24 7.33 2jrpA12 VAL 66 HA -0.15 0.15 0.63 -0.75 4.13 4.01 2jrpA12 VAL 66 HB -0.26 -0.00 -0.05 -0.04 2.12 1.77 2jrpA12 VAL 66 HG13 -0.06 0.00 -0.14 -0.04 0.97 0.74 2jrpA12 VAL 66 HG23 -0.75 -0.03 -0.06 -0.04 0.95 0.07 2jrpA12 ASN 67 H -0.14 0.68 0.23 -0.55 8.53 8.76 2jrpA12 ASN 67 HA -0.14 0.20 0.85 -0.75 4.76 4.92 2jrpA12 ASN 67 HB2 -0.06 0.02 -0.03 -0.04 2.88 2.77 2jrpA12 ASN 67 HB3 -0.05 -0.05 0.11 -0.04 2.79 2.75 2jrpA12 ASN 67 HD21 -0.03 0.02 -0.07 -0.04 7.03 6.91 2jrpA12 ASN 67 HD22 -0.01 -0.01 -0.09 -0.04 7.74 7.59 2jrpA12 PHE 68 H -0.15 0.28 0.01 -0.55 8.34 7.93 2jrpA12 PHE 68 HA 0.01 0.29 0.75 -0.75 4.62 4.92 2jrpA12 PHE 68 HB2 0.02 0.02 0.14 -0.04 3.15 3.29 2jrpA12 PHE 68 HB3 0.03 -0.03 -0.08 -0.04 3.06 2.94 2jrpA12 PHE 68 HD2 0.05 0.03 -0.12 -0.04 7.28 7.20 2jrpA12 PHE 68 HE2 0.07 -0.03 0.02 -0.04 7.38 7.39 2jrpA12 PHE 68 HZ 0.06 -0.03 0.05 -0.04 7.32 7.36 2jrpA12 VAL 69 H 0.11 0.64 0.34 -0.55 8.24 8.79 2jrpA12 VAL 69 HA 0.05 0.16 0.90 -0.75 4.13 4.48 2jrpA12 VAL 69 HB 0.02 0.02 -0.22 -0.04 2.12 1.90 2jrpA12 VAL 69 HG13 -0.00 0.02 -0.13 -0.04 0.97 0.82 2jrpA12 VAL 69 HG23 0.00 0.03 -0.06 -0.04 0.95 0.88 2jrpA12 ILE 70 H 0.00 0.13 0.11 -0.55 8.25 7.94 2jrpA12 ILE 70 HA 0.05 0.37 0.81 -0.75 4.18 4.65 2jrpA12 ILE 70 HB -0.05 -0.03 0.19 -0.04 1.89 1.96 2jrpA12 ILE 70 HG12 0.00 0.03 -0.13 -0.04 1.49 1.36 2jrpA12 ILE 70 HG13 -0.05 -0.03 0.02 -0.04 1.21 1.11 2jrpA12 ILE 70 HG23 0.10 -0.00 -0.07 -0.04 0.93 0.92 2jrpA12 ILE 70 HD13 -0.43 -0.01 -0.05 -0.04 0.88 0.35 2jrpA12 SER 71 H 0.03 0.38 0.26 -0.55 8.46 8.59 2jrpA12 SER 71 HA 0.03 0.13 0.79 -0.75 4.49 4.68 2jrpA12 SER 71 HB2 -0.01 0.00 -0.32 -0.04 3.95 3.57 2jrpA12 SER 71 HB3 -0.05 0.06 -0.07 -0.04 3.93 3.82 2jrpA12 ASP 72 H 0.02 0.11 0.06 -0.55 8.40 8.04 2jrpA12 ASP 72 HA 0.04 0.21 0.84 -0.75 4.63 4.97 2jrpA12 ASP 72 HB2 0.03 0.03 -0.00 -0.04 2.71 2.73 2jrpA12 ASP 72 HB3 0.03 0.01 -0.11 -0.04 2.70 2.59 2jrpA12 GLN 73 H 0.05 0.09 0.12 -0.55 8.47 8.18 2jrpA12 GLN 73 HA 0.05 0.19 0.65 -0.75 4.36 4.50 2jrpA12 GLN 73 HB2 0.09 -0.05 0.16 -0.04 2.15 2.30 2jrpA12 GLN 73 HB3 0.10 0.03 0.02 -0.04 2.02 2.13 2jrpA12 GLN 73 HG2 0.07 -0.05 0.02 -0.04 2.40 2.40 2jrpA12 GLN 73 HG3 0.08 0.02 0.01 -0.04 2.39 2.46 2jrpA12 GLN 73 HE21 0.12 -0.02 -0.09 -0.04 6.97 6.94 2jrpA12 GLN 73 HE22 0.29 0.04 -0.11 -0.04 7.69 7.86 2jrpA12 LEU 74 H 0.07 0.10 0.13 -0.55 8.37 8.13 2jrpA12 LEU 74 HA -0.03 0.19 0.71 -0.75 4.35 4.46 2jrpA12 LEU 74 HB2 0.20 -0.05 -0.06 -0.04 1.64 1.70 2jrpA12 LEU 74 HB3 -0.23 0.07 -0.07 -0.04 1.64 1.37 2jrpA12 LEU 74 HG 0.08 -0.04 -0.48 -0.04 1.64 1.16 2jrpA12 LEU 74 HD13 0.13 -0.00 -0.07 -0.04 0.93 0.95 2jrpA12 LEU 74 HD23 0.00 0.04 0.08 -0.04 0.89 0.97 2jrpA12 GLU 75 H -0.14 0.20 0.08 -0.55 8.60 8.19 2jrpA12 GLU 75 HA 0.01 0.02 0.58 -0.75 4.29 4.14 2jrpA12 GLU 75 HB2 -0.00 0.02 0.04 -0.04 2.09 2.11 2jrpA12 GLU 75 HB3 -0.07 0.03 0.15 -0.04 1.99 2.06 2jrpA12 GLU 75 HG2 0.02 0.02 -0.05 -0.04 2.34 2.30 2jrpA12 GLU 75 HG3 0.03 0.05 -0.26 -0.04 2.34 2.12 2jrpA12 HIS 76 H 0.09 0.06 0.18 -0.55 8.41 8.20 2jrpA12 HIS 76 HA 0.06 0.20 0.75 -0.75 4.63 4.89 2jrpA12 HIS 76 HB2 0.02 -0.05 0.09 -0.04 3.26 3.28 2jrpA12 HIS 76 HB3 0.05 0.03 -0.08 -0.04 3.20 3.16 2jrpA12 HIS 76 HD2 0.01 0.08 -0.14 -0.04 6.97 6.88 2jrpA12 HIS 76 HE1 0.02 -0.00 -0.07 -0.04 7.75 7.65 2jrpA12 HIS 77 H 0.10 0.04 0.15 -0.55 8.41 8.15 2jrpA12 HIS 77 HA 0.11 0.02 0.39 -0.75 4.63 4.39 2jrpA12 HIS 77 HB2 0.09 0.10 -0.13 -0.04 3.26 3.27 2jrpA12 HIS 77 HB3 0.11 0.13 0.19 -0.04 3.20 3.59 2jrpA12 HIS 77 HD2 0.06 0.04 0.02 -0.04 6.97 7.04 2jrpA12 HIS 77 HE1 0.04 0.00 -0.01 -0.04 7.75 7.73 2jrpA12 HIS 78 H 0.29 0.26 0.23 -0.55 8.41 8.65 2jrpA12 HIS 78 HA 0.13 -0.02 0.33 -0.75 4.63 4.31 2jrpA12 HIS 78 HB2 0.10 0.25 -0.12 -0.04 3.26 3.45 2jrpA12 HIS 78 HB3 0.12 0.05 -0.19 -0.04 3.20 3.14 2jrpA12 HIS 78 HD2 0.10 0.07 -0.72 -0.04 6.97 6.38 2jrpA12 HIS 78 HE1 0.02 -0.02 -0.00 -0.04 7.75 7.70 2jrpA12 HIS 79 H -0.22 0.10 0.07 -0.55 8.41 7.82 2jrpA12 HIS 79 HA -0.00 0.09 0.31 -0.75 4.63 4.27 2jrpA12 HIS 79 HB2 -0.10 0.02 0.14 -0.04 3.26 3.29 2jrpA12 HIS 79 HB3 -0.12 -0.14 0.14 -0.04 3.20 3.04 2jrpA12 HIS 79 HD2 -0.02 -0.01 0.00 -0.04 6.97 6.89 2jrpA12 HIS 79 HE1 0.01 0.01 -0.00 -0.04 7.75 7.72 2jrpA12 HIS 80 H -0.02 -0.01 -0.10 -0.55 8.41 7.74 2jrpA12 HIS 80 HA 0.02 0.30 0.88 -0.75 4.63 5.08 2jrpA12 HIS 80 HB2 -0.21 0.04 -0.05 -0.04 3.26 3.01 2jrpA12 HIS 80 HB3 -0.02 -0.24 0.17 -0.04 3.20 3.07 2jrpA12 HIS 80 HD2 -0.05 0.06 0.04 -0.04 6.97 6.98 2jrpA12 HIS 80 HE1 0.01 -0.00 -0.03 -0.04 7.75 7.68 2jrpA12 HIS 81 H 0.32 0.07 0.03 -0.55 8.41 8.28 2jrpA12 HIS 81 HA 0.28 0.16 0.24 -0.75 4.63 4.55 2jrpA12 HIS 81 HB2 -0.14 0.16 -0.33 -0.04 3.26 2.91 2jrpA12 HIS 81 HB3 0.04 -0.02 -0.03 -0.04 3.20 3.15 2jrpA12 HIS 81 HD2 -0.03 0.07 0.05 -0.04 6.97 7.01 2jrpA12 HIS 81 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.69