============================================================================= 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 15.509 7.227 -1.497 -99.200 -91.000 HIS 10 0.900 15.135 14.931 0.491 -99.200 -91.000 HIS 20 0.900 2.678 15.529 -2.137 -99.200 -91.000 PHE 28 1.000 5.051 7.444 -6.063 -99.200 -91.000 TYR 52 0.840 -6.798 -4.807 0.387 -99.200 -91.000 PHE 53 1.000 -6.041 -5.837 10.206 -99.200 -91.000 HIS 58 0.900 -5.833 -12.491 3.829 -99.200 -91.000 PHE 68 1.000 1.172 0.441 4.977 -99.200 -91.000 HIS 76 0.900 -0.236 8.169 -13.705 -99.200 -91.000 HIS 77 0.900 -2.925 5.971 -21.305 -99.200 -91.000 HIS 78 0.900 -3.807 13.283 -20.708 -99.200 -91.000 HIS 79 0.900 1.014 17.586 -23.475 -99.200 -91.000 HIS 80 0.900 6.115 12.977 -26.748 -99.200 -91.000 HIS 81 0.900 2.569 20.023 -29.995 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrpA15 MET 1 HA -0.03 -0.02 0.23 -0.75 4.52 3.95 2jrpA15 MET 1 HB2 -0.01 0.00 0.07 -0.04 2.15 2.16 2jrpA15 MET 1 HB3 -0.02 -0.09 0.09 -0.04 2.03 1.97 2jrpA15 MET 1 HG2 -0.02 0.02 -0.31 -0.04 2.63 2.28 2jrpA15 MET 1 HG3 -0.01 0.00 -0.01 -0.04 2.56 2.50 2jrpA15 MET 1 HE3 -0.00 0.00 -0.03 -0.04 2.10 2.03 2jrpA15 GLU 2 H -0.03 0.10 0.04 -0.55 8.60 8.16 2jrpA15 GLU 2 HA -0.06 0.21 1.00 -0.75 4.29 4.69 2jrpA15 GLU 2 HB2 -0.02 0.03 -0.12 -0.04 2.09 1.94 2jrpA15 GLU 2 HB3 -0.02 -0.10 0.13 -0.04 1.99 1.96 2jrpA15 GLU 2 HG2 -0.04 0.04 -0.29 -0.04 2.34 2.01 2jrpA15 GLU 2 HG3 -0.05 0.03 -0.00 -0.04 2.34 2.28 2jrpA15 ILE 3 H -0.03 0.10 0.11 -0.55 8.25 7.88 2jrpA15 ILE 3 HA -0.02 0.03 0.40 -0.75 4.18 3.83 2jrpA15 ILE 3 HB -0.04 0.04 0.20 -0.04 1.89 2.04 2jrpA15 ILE 3 HG12 -0.06 0.01 -0.04 -0.04 1.49 1.36 2jrpA15 ILE 3 HG13 -0.05 -0.10 -0.37 -0.04 1.21 0.64 2jrpA15 ILE 3 HG23 -0.03 0.02 -0.19 -0.04 0.93 0.70 2jrpA15 ILE 3 HD13 -0.08 0.01 -0.19 -0.04 0.88 0.58 2jrpA15 THR 4 H -0.09 0.40 0.31 -0.55 8.28 8.35 2jrpA15 THR 4 HA -0.21 -0.04 0.14 -0.75 4.39 3.53 2jrpA15 THR 4 HB -1.29 -0.00 -0.25 -0.04 4.32 2.74 2jrpA15 THR 4 HG23 -0.24 -0.02 -0.29 -0.04 1.22 0.63 2jrpA15 CYS 5 H -0.10 0.23 -0.02 -0.55 8.50 8.06 2jrpA15 CYS 5 HA -0.10 0.14 0.68 -0.75 4.58 4.55 2jrpA15 CYS 5 HB2 0.10 0.05 -0.04 -0.04 2.97 3.03 2jrpA15 CYS 5 HB3 0.16 -0.09 -0.01 -0.04 2.97 2.99 2jrpA15 PRO 6 HA 0.10 0.07 0.33 -0.51 4.44 4.43 2jrpA15 PRO 6 HB2 0.01 0.00 -0.06 -0.04 2.28 2.19 2jrpA15 PRO 6 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 2jrpA15 PRO 6 HG2 -0.06 -0.04 0.07 -0.04 2.03 1.96 2jrpA15 PRO 6 HG3 -0.08 0.06 0.07 -0.04 2.03 2.04 2jrpA15 PRO 6 HD2 -0.21 0.06 0.21 -0.04 3.68 3.70 2jrpA15 PRO 6 HD3 -0.09 0.22 0.17 -0.04 3.65 3.91 2jrpA15 VAL 7 H 0.05 0.12 -0.26 -0.55 8.24 7.60 2jrpA15 VAL 7 HA 0.07 0.17 0.80 -0.75 4.13 4.41 2jrpA15 VAL 7 HB 0.06 -0.04 0.03 -0.04 2.12 2.12 2jrpA15 VAL 7 HG13 0.03 0.01 -0.10 -0.04 0.97 0.87 2jrpA15 VAL 7 HG23 0.09 0.01 -0.14 -0.04 0.95 0.87 2jrpA15 CYS 8 H 0.06 0.12 0.05 -0.55 8.50 8.18 2jrpA15 CYS 8 HA 0.06 -0.00 0.26 -0.75 4.58 4.15 2jrpA15 CYS 8 HB2 0.04 -0.00 0.07 -0.04 2.97 3.03 2jrpA15 CYS 8 HB3 0.04 -0.02 -0.01 -0.04 2.97 2.94 2jrpA15 HIS 9 H 0.17 -0.01 -0.38 -0.55 8.41 7.64 2jrpA15 HIS 9 HA 0.05 0.37 0.17 -0.75 4.63 4.46 2jrpA15 HIS 9 HB2 0.03 0.04 -0.02 -0.04 3.26 3.28 2jrpA15 HIS 9 HB3 0.06 -0.31 0.13 -0.04 3.20 3.04 2jrpA15 HIS 9 HD2 0.01 0.16 -0.22 -0.04 6.97 6.87 2jrpA15 HIS 9 HE1 0.01 -0.02 -0.08 -0.04 7.75 7.62 2jrpA15 HIS 10 H 0.33 0.06 -0.01 -0.55 8.41 8.24 2jrpA15 HIS 10 HA 0.11 0.01 0.35 -0.75 4.63 4.35 2jrpA15 HIS 10 HB2 0.04 -0.03 -0.01 -0.04 3.26 3.22 2jrpA15 HIS 10 HB3 0.00 -0.07 0.29 -0.04 3.20 3.38 2jrpA15 HIS 10 HD2 0.05 -0.02 0.04 -0.04 6.97 6.99 2jrpA15 HIS 10 HE1 0.01 0.01 -0.02 -0.04 7.75 7.70 2jrpA15 ALA 11 H 0.03 0.25 0.52 -0.55 8.40 8.66 2jrpA15 ALA 11 HA -0.18 0.12 0.68 -0.75 4.34 4.21 2jrpA15 ALA 11 HB3 -0.19 0.03 0.01 -0.04 1.41 1.21 2jrpA15 LEU 12 H -0.07 0.47 0.33 -0.55 8.37 8.55 2jrpA15 LEU 12 HA -0.00 0.10 1.07 -0.75 4.35 4.77 2jrpA15 LEU 12 HB2 -0.02 -0.04 0.10 -0.04 1.64 1.64 2jrpA15 LEU 12 HB3 0.04 0.06 -0.07 -0.04 1.64 1.63 2jrpA15 LEU 12 HG -0.02 -0.19 -0.24 -0.04 1.64 1.15 2jrpA15 LEU 12 HD13 0.09 0.01 -0.33 -0.04 0.93 0.66 2jrpA15 LEU 12 HD23 0.11 0.06 0.01 -0.04 0.89 1.03 2jrpA15 GLU 13 H 0.04 0.83 0.33 -0.55 8.60 9.26 2jrpA15 GLU 13 HA 0.01 0.19 0.89 -0.75 4.29 4.62 2jrpA15 GLU 13 HB2 0.07 -0.00 -0.06 -0.04 2.09 2.06 2jrpA15 GLU 13 HB3 0.14 -0.02 -0.00 -0.04 1.99 2.07 2jrpA15 GLU 13 HG2 0.01 0.04 -0.19 -0.04 2.34 2.16 2jrpA15 GLU 13 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 2jrpA15 ARG 14 H -0.01 0.20 0.13 -0.55 8.46 8.22 2jrpA15 ARG 14 HA -0.01 0.19 0.80 -0.75 4.34 4.57 2jrpA15 ARG 14 HB2 -0.03 -0.02 0.24 -0.04 1.90 2.04 2jrpA15 ARG 14 HB3 -0.04 0.03 0.09 -0.04 1.80 1.84 2jrpA15 ARG 14 HG2 -0.06 0.02 -0.04 -0.04 1.67 1.55 2jrpA15 ARG 14 HG3 -0.08 0.01 0.02 -0.04 1.67 1.57 2jrpA15 ARG 14 HD2 -0.06 -0.00 -0.10 -0.04 3.22 3.02 2jrpA15 ARG 14 HD3 -0.17 -0.02 -0.09 -0.04 3.22 2.90 2jrpA15 ASN 15 H 0.03 0.48 0.16 -0.55 8.53 8.65 2jrpA15 ASN 15 HA -0.03 0.14 0.67 -0.75 4.76 4.78 2jrpA15 ASN 15 HB2 0.02 0.00 -0.01 -0.04 2.88 2.85 2jrpA15 ASN 15 HB3 0.02 -0.07 0.02 -0.04 2.79 2.73 2jrpA15 ASN 15 HD21 -0.06 0.01 0.01 -0.04 7.03 6.94 2jrpA15 ASN 15 HD22 -0.01 -0.03 0.00 -0.04 7.74 7.66 2jrpA15 GLY 16 H -0.02 0.45 -0.57 -0.55 8.43 7.74 2jrpA15 GLY 16 HA2 -0.01 0.05 0.31 -0.51 4.01 3.85 2jrpA15 GLY 16 HA3 -0.01 0.01 0.53 -0.51 4.01 4.04 2jrpA15 ASP 17 H 0.01 0.19 0.30 -0.55 8.40 8.36 2jrpA15 ASP 17 HA 0.02 0.13 0.58 -0.75 4.63 4.61 2jrpA15 ASP 17 HB2 0.03 0.01 0.17 -0.04 2.71 2.88 2jrpA15 ASP 17 HB3 0.02 -0.03 0.16 -0.04 2.70 2.81 2jrpA15 THR 18 H 0.02 0.31 -0.35 -0.55 8.28 7.71 2jrpA15 THR 18 HA 0.05 0.18 0.75 -0.75 4.39 4.62 2jrpA15 THR 18 HB 0.03 0.00 -0.01 -0.04 4.32 4.30 2jrpA15 THR 18 HG23 0.05 0.00 -0.05 -0.04 1.22 1.19 2jrpA15 ALA 19 H 0.09 0.63 0.24 -0.55 8.40 8.81 2jrpA15 ALA 19 HA 0.06 0.21 1.04 -0.75 4.34 4.89 2jrpA15 ALA 19 HB3 0.15 -0.01 -0.04 -0.04 1.41 1.48 2jrpA15 HIS 20 H 0.11 0.70 0.31 -0.55 8.41 8.98 2jrpA15 HIS 20 HA -0.08 0.15 0.90 -0.75 4.63 4.85 2jrpA15 HIS 20 HB2 -0.03 -0.07 0.02 -0.04 3.26 3.15 2jrpA15 HIS 20 HB3 -0.02 -0.04 0.06 -0.04 3.20 3.16 2jrpA15 HIS 20 HD2 -0.02 -0.11 -0.20 -0.04 6.97 6.59 2jrpA15 HIS 20 HE1 -0.04 -0.08 0.03 -0.04 7.75 7.61 2jrpA15 CYS 21 H -0.55 0.70 0.42 -0.55 8.50 8.53 2jrpA15 CYS 21 HA -0.09 0.06 0.82 -0.75 4.58 4.61 2jrpA15 CYS 21 HB2 -0.35 0.01 0.24 -0.04 2.97 2.82 2jrpA15 CYS 21 HB3 -0.15 -0.10 0.07 -0.04 2.97 2.75 2jrpA15 GLU 22 H -0.03 0.41 0.39 -0.55 8.60 8.82 2jrpA15 GLU 22 HA 0.05 0.10 0.46 -0.75 4.29 4.14 2jrpA15 GLU 22 HB2 0.03 -0.01 -0.05 -0.04 2.09 2.02 2jrpA15 GLU 22 HB3 0.06 0.02 0.22 -0.04 1.99 2.26 2jrpA15 GLU 22 HG2 0.08 0.01 -0.12 -0.04 2.34 2.27 2jrpA15 GLU 22 HG3 0.05 -0.00 -0.05 -0.04 2.34 2.30 2jrpA15 THR 23 H 0.05 0.21 0.14 -0.55 8.28 8.12 2jrpA15 THR 23 HA 0.01 0.19 0.58 -0.75 4.39 4.42 2jrpA15 THR 23 HB 0.06 -0.02 0.05 -0.04 4.32 4.37 2jrpA15 THR 23 HG23 0.05 -0.00 -0.09 -0.04 1.22 1.14 2jrpA15 CYS 24 H -0.06 0.25 -0.89 -0.55 8.50 7.26 2jrpA15 CYS 24 HA -0.04 0.13 0.83 -0.75 4.58 4.74 2jrpA15 CYS 24 HB2 -0.09 -0.02 -0.16 -0.04 2.97 2.67 2jrpA15 CYS 24 HB3 -0.02 0.02 -0.06 -0.04 2.97 2.87 2jrpA15 ALA 25 H -0.07 0.15 0.04 -0.55 8.40 7.98 2jrpA15 ALA 25 HA -0.10 0.20 0.76 -0.75 4.34 4.44 2jrpA15 ALA 25 HB3 -0.04 0.00 0.15 -0.04 1.41 1.47 2jrpA15 LYS 26 H -0.30 0.54 0.12 -0.55 8.42 8.22 2jrpA15 LYS 26 HA -0.24 0.12 0.69 -0.75 4.32 4.14 2jrpA15 LYS 26 HB2 -0.23 0.03 -0.34 -0.04 1.87 1.29 2jrpA15 LYS 26 HB3 -0.45 -0.02 -0.11 -0.04 1.79 1.17 2jrpA15 LYS 26 HG2 -1.05 -0.01 -0.15 -0.04 1.46 0.21 2jrpA15 LYS 26 HG3 -0.74 -0.01 -0.05 -0.04 1.46 0.62 2jrpA15 LYS 26 HD2 -0.16 0.01 0.01 -0.04 1.69 1.51 2jrpA15 LYS 26 HD3 -0.20 0.08 0.08 -0.04 1.68 1.59 2jrpA15 LYS 26 HE2 -0.06 -0.02 -0.10 -0.04 2.99 2.77 2jrpA15 LYS 26 HE3 0.12 -0.02 -0.08 -0.04 2.99 2.97 2jrpA15 ASP 27 H -0.30 0.23 0.16 -0.55 8.40 7.94 2jrpA15 ASP 27 HA -0.23 0.26 0.93 -0.75 4.63 4.84 2jrpA15 ASP 27 HB2 -0.04 -0.03 0.09 -0.04 2.71 2.69 2jrpA15 ASP 27 HB3 0.00 0.02 -0.01 -0.04 2.70 2.68 2jrpA15 PHE 28 H -0.05 0.88 0.33 -0.55 8.34 8.96 2jrpA15 PHE 28 HA 0.04 0.15 0.94 -0.75 4.62 5.00 2jrpA15 PHE 28 HB2 0.01 -0.00 0.01 -0.04 3.15 3.13 2jrpA15 PHE 28 HB3 0.03 0.02 -0.06 -0.04 3.06 3.01 2jrpA15 PHE 28 HD2 0.01 0.02 -0.14 -0.04 7.28 7.14 2jrpA15 PHE 28 HE2 -0.01 0.02 -0.11 -0.04 7.38 7.24 2jrpA15 PHE 28 HZ -0.01 0.02 -0.11 -0.04 7.32 7.17 2jrpA15 SER 29 H 0.21 0.41 0.29 -0.55 8.46 8.82 2jrpA15 SER 29 HA 0.09 0.11 0.89 -0.75 4.49 4.82 2jrpA15 SER 29 HB2 0.07 0.09 0.22 -0.04 3.95 4.30 2jrpA15 SER 29 HB3 0.05 0.02 0.07 -0.04 3.93 4.03 2jrpA15 LEU 30 H 0.08 0.24 0.21 -0.55 8.37 8.36 2jrpA15 LEU 30 HA 0.10 0.29 0.93 -0.75 4.35 4.91 2jrpA15 LEU 30 HB2 0.11 0.10 0.09 -0.04 1.64 1.89 2jrpA15 LEU 30 HB3 0.23 -0.03 -0.14 -0.04 1.64 1.65 2jrpA15 LEU 30 HG 0.08 -0.04 -0.26 -0.04 1.64 1.38 2jrpA15 LEU 30 HD13 -0.06 0.02 -0.21 -0.04 0.93 0.63 2jrpA15 LEU 30 HD23 0.08 0.01 -0.29 -0.04 0.89 0.65 2jrpA15 GLN 31 H 0.08 0.74 0.25 -0.55 8.47 9.00 2jrpA15 GLN 31 HA -0.03 0.14 0.94 -0.75 4.36 4.67 2jrpA15 GLN 31 HB2 -0.02 0.01 -0.06 -0.04 2.15 2.04 2jrpA15 GLN 31 HB3 0.01 -0.02 0.17 -0.04 2.02 2.15 2jrpA15 GLN 31 HG2 -0.00 -0.00 -0.33 -0.04 2.40 2.03 2jrpA15 GLN 31 HG3 -0.19 0.01 -0.06 -0.04 2.39 2.11 2jrpA15 GLN 31 HE21 -0.08 -0.00 -0.09 -0.04 6.97 6.76 2jrpA15 GLN 31 HE22 0.00 0.00 -0.08 -0.04 7.69 7.57 2jrpA15 ALA 32 H 0.06 0.19 0.06 -0.55 8.40 8.16 2jrpA15 ALA 32 HA -0.29 0.13 0.52 -0.75 4.34 3.94 2jrpA15 ALA 32 HB3 -0.02 -0.00 0.11 -0.04 1.41 1.46 2jrpA15 LEU 33 H -0.10 0.83 0.33 -0.55 8.37 8.88 2jrpA15 LEU 33 HA 0.04 0.12 0.77 -0.75 4.35 4.53 2jrpA15 LEU 33 HB2 0.03 0.03 -0.07 -0.04 1.64 1.59 2jrpA15 LEU 33 HB3 -0.02 0.02 -0.06 -0.04 1.64 1.54 2jrpA15 LEU 33 HG 0.01 -0.05 -0.02 -0.04 1.64 1.54 2jrpA15 LEU 33 HD13 0.12 0.00 -0.11 -0.04 0.93 0.90 2jrpA15 LEU 33 HD23 0.03 0.01 -0.12 -0.04 0.89 0.76 2jrpA15 CYS 34 H -0.08 0.19 0.08 -0.55 8.50 8.15 2jrpA15 CYS 34 HA -0.12 0.23 0.92 -0.75 4.58 4.86 2jrpA15 CYS 34 HB2 -0.09 -0.14 -0.03 -0.04 2.97 2.67 2jrpA15 CYS 34 HB3 -0.25 0.01 -0.02 -0.04 2.97 2.67 2jrpA15 PRO 35 HA -0.02 0.11 0.25 -0.51 4.44 4.27 2jrpA15 PRO 35 HB2 -0.01 0.04 0.13 -0.04 2.28 2.40 2jrpA15 PRO 35 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 2jrpA15 PRO 35 HG2 -0.03 -0.02 0.02 -0.04 2.03 1.97 2jrpA15 PRO 35 HG3 -0.03 0.24 0.11 -0.04 2.03 2.31 2jrpA15 PRO 35 HD2 -0.07 0.01 0.23 -0.04 3.68 3.81 2jrpA15 PRO 35 HD3 -0.08 0.17 0.41 -0.04 3.65 4.11 2jrpA15 ASP 36 H -0.02 -0.06 -0.82 -0.55 8.40 6.95 2jrpA15 ASP 36 HA -0.01 0.27 0.98 -0.75 4.63 5.12 2jrpA15 ASP 36 HB2 -0.02 0.03 -0.08 -0.04 2.71 2.60 2jrpA15 ASP 36 HB3 -0.02 -0.11 0.09 -0.04 2.70 2.62 2jrpA15 CYS 37 H 0.00 0.02 -0.02 -0.55 8.50 7.96 2jrpA15 CYS 37 HA 0.00 0.22 0.67 -0.75 4.58 4.71 2jrpA15 CYS 37 HB2 0.02 0.07 0.17 -0.04 2.97 3.19 2jrpA15 CYS 37 HB3 0.01 0.03 0.06 -0.04 2.97 3.02 2jrpA15 ARG 38 H 0.01 0.30 -0.63 -0.55 8.46 7.59 2jrpA15 ARG 38 HA 0.04 0.02 0.27 -0.75 4.34 3.92 2jrpA15 ARG 38 HB2 0.01 0.05 0.03 -0.04 1.90 1.95 2jrpA15 ARG 38 HB3 0.01 -0.00 0.10 -0.04 1.80 1.86 2jrpA15 ARG 38 HG2 0.02 -0.01 -0.15 -0.04 1.67 1.49 2jrpA15 ARG 38 HG3 0.03 -0.04 -0.12 -0.04 1.67 1.50 2jrpA15 ARG 38 HD2 0.01 -0.03 -0.07 -0.04 3.22 3.09 2jrpA15 ARG 38 HD3 0.01 0.00 -0.07 -0.04 3.22 3.12 2jrpA15 GLN 39 H 0.17 0.20 0.34 -0.55 8.47 8.62 2jrpA15 GLN 39 HA 0.05 0.10 0.54 -0.75 4.36 4.30 2jrpA15 GLN 39 HB2 -0.17 0.02 0.00 -0.04 2.15 1.96 2jrpA15 GLN 39 HB3 -0.06 0.02 0.06 -0.04 2.02 2.00 2jrpA15 GLN 39 HG2 -0.04 -0.01 0.05 -0.04 2.40 2.36 2jrpA15 GLN 39 HG3 -0.04 0.04 -0.62 -0.04 2.39 1.72 2jrpA15 GLN 39 HE21 -0.09 -0.00 0.00 -0.04 6.97 6.85 2jrpA15 GLN 39 HE22 -0.12 -0.03 -0.02 -0.04 7.69 7.47 2jrpA15 PRO 40 HA 0.17 -0.04 0.41 -0.51 4.44 4.47 2jrpA15 PRO 40 HB2 0.08 0.03 0.13 -0.04 2.28 2.48 2jrpA15 PRO 40 HB3 0.14 0.03 0.09 -0.04 2.02 2.24 2jrpA15 PRO 40 HG2 0.05 0.04 0.09 -0.04 2.03 2.16 2jrpA15 PRO 40 HG3 0.08 0.03 0.08 -0.04 2.03 2.17 2jrpA15 PRO 40 HD2 0.03 0.12 0.19 -0.04 3.68 3.98 2jrpA15 PRO 40 HD3 0.05 0.13 0.16 -0.04 3.65 3.96 2jrpA15 LEU 41 H -0.31 0.05 0.16 -0.55 8.37 7.72 2jrpA15 LEU 41 HA -0.38 0.07 0.46 -0.75 4.35 3.74 2jrpA15 LEU 41 HB2 -1.67 0.04 -0.12 -0.04 1.64 -0.15 2jrpA15 LEU 41 HB3 -0.67 -0.09 -0.33 -0.04 1.64 0.51 2jrpA15 LEU 41 HG -0.86 -0.04 -0.11 -0.04 1.64 0.58 2jrpA15 LEU 41 HD13 -0.19 0.03 0.12 -0.04 0.93 0.85 2jrpA15 LEU 41 HD23 -0.35 -0.00 -0.21 -0.04 0.89 0.28 2jrpA15 GLN 42 H -0.32 0.37 0.10 -0.55 8.47 8.07 2jrpA15 GLN 42 HA -0.04 0.16 0.81 -0.75 4.36 4.53 2jrpA15 GLN 42 HB2 -0.02 0.00 0.11 -0.04 2.15 2.20 2jrpA15 GLN 42 HB3 -0.02 0.11 0.18 -0.04 2.02 2.25 2jrpA15 GLN 42 HG2 0.03 0.01 -0.37 -0.04 2.40 2.03 2jrpA15 GLN 42 HG3 0.02 -0.00 0.03 -0.04 2.39 2.39 2jrpA15 GLN 42 HE21 0.03 0.01 -0.02 -0.04 6.97 6.94 2jrpA15 GLN 42 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.61 2jrpA15 VAL 43 H 0.09 0.18 0.11 -0.55 8.24 8.06 2jrpA15 VAL 43 HA 0.26 0.11 0.60 -0.75 4.13 4.35 2jrpA15 VAL 43 HB 0.10 -0.01 0.19 -0.04 2.12 2.36 2jrpA15 VAL 43 HG13 0.09 -0.01 -0.17 -0.04 0.97 0.85 2jrpA15 VAL 43 HG23 0.24 0.02 -0.02 -0.04 0.95 1.14 2jrpA15 LEU 44 H 0.11 0.73 0.31 -0.55 8.37 8.98 2jrpA15 LEU 44 HA 0.05 0.07 0.68 -0.75 4.35 4.39 2jrpA15 LEU 44 HB2 0.05 0.08 0.30 -0.04 1.64 2.04 2jrpA15 LEU 44 HB3 0.02 -0.04 0.01 -0.04 1.64 1.59 2jrpA15 LEU 44 HG 0.09 0.13 -0.02 -0.04 1.64 1.80 2jrpA15 LEU 44 HD13 0.09 -0.02 -0.07 -0.04 0.93 0.89 2jrpA15 LEU 44 HD23 0.05 -0.01 -0.12 -0.04 0.89 0.78 2jrpA15 LYS 45 H 0.03 0.24 0.12 -0.55 8.42 8.26 2jrpA15 LYS 45 HA 0.03 0.18 0.65 -0.75 4.32 4.42 2jrpA15 LYS 45 HB2 0.02 -0.01 0.15 -0.04 1.87 1.99 2jrpA15 LYS 45 HB3 0.02 0.04 -0.13 -0.04 1.79 1.68 2jrpA15 LYS 45 HG2 0.04 -0.00 -0.21 -0.04 1.46 1.24 2jrpA15 LYS 45 HG3 0.05 0.07 -0.21 -0.04 1.46 1.32 2jrpA15 LYS 45 HD2 0.03 0.00 -0.01 -0.04 1.69 1.67 2jrpA15 LYS 45 HD3 0.02 0.02 -0.06 -0.04 1.68 1.62 2jrpA15 LYS 45 HE2 0.03 -0.01 -0.08 -0.04 2.99 2.89 2jrpA15 LYS 45 HE3 0.04 0.01 -0.05 -0.04 2.99 2.95 2jrpA15 ALA 46 H 0.01 0.81 0.19 -0.55 8.40 8.86 2jrpA15 ALA 46 HA 0.00 0.12 0.84 -0.75 4.34 4.54 2jrpA15 ALA 46 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 2jrpA15 CYS 47 H 0.01 0.28 0.04 -0.55 8.50 8.27 2jrpA15 CYS 47 HA 0.00 0.06 0.36 -0.75 4.58 4.25 2jrpA15 CYS 47 HB2 0.00 0.01 0.27 -0.04 2.97 3.21 2jrpA15 CYS 47 HB3 0.00 0.03 0.09 -0.04 2.97 3.05 2jrpA15 GLY 48 H 0.01 0.29 0.39 -0.55 8.43 8.57 2jrpA15 GLY 48 HA2 0.01 0.20 0.75 -0.51 4.01 4.46 2jrpA15 GLY 48 HA3 0.01 -0.01 0.29 -0.51 4.01 3.79 2jrpA15 ALA 49 H 0.01 0.56 0.10 -0.55 8.40 8.52 2jrpA15 ALA 49 HA 0.02 0.15 0.93 -0.75 4.34 4.69 2jrpA15 ALA 49 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 2jrpA15 VAL 50 H 0.03 0.19 0.13 -0.55 8.24 8.04 2jrpA15 VAL 50 HA 0.05 0.30 0.84 -0.75 4.13 4.56 2jrpA15 VAL 50 HB 0.05 -0.00 0.12 -0.04 2.12 2.24 2jrpA15 VAL 50 HG13 0.08 -0.02 -0.30 -0.04 0.97 0.70 2jrpA15 VAL 50 HG23 0.03 0.01 -0.19 -0.04 0.95 0.77 2jrpA15 ASP 51 H 0.06 0.78 0.32 -0.55 8.40 9.01 2jrpA15 ASP 51 HA 0.12 0.16 0.95 -0.75 4.63 5.10 2jrpA15 ASP 51 HB2 0.00 0.03 0.15 -0.04 2.71 2.85 2jrpA15 ASP 51 HB3 0.04 -0.02 -0.08 -0.04 2.70 2.60 2jrpA15 TYR 52 H 0.23 0.19 0.08 -0.55 8.29 8.24 2jrpA15 TYR 52 HA 0.05 0.22 0.85 -0.75 4.56 4.92 2jrpA15 TYR 52 HB2 0.03 -0.04 0.11 -0.04 3.06 3.13 2jrpA15 TYR 52 HB3 -0.01 0.16 0.28 -0.04 2.98 3.37 2jrpA15 TYR 52 HD2 -0.01 0.24 -0.13 -0.04 7.15 7.21 2jrpA15 TYR 52 HE2 0.00 -0.02 -0.14 -0.04 6.85 6.66 2jrpA15 PHE 53 H -0.04 0.71 0.29 -0.55 8.34 8.76 2jrpA15 PHE 53 HA -0.17 0.11 0.83 -0.75 4.62 4.63 2jrpA15 PHE 53 HB2 -0.04 -0.02 -0.39 -0.04 3.15 2.66 2jrpA15 PHE 53 HB3 -0.06 0.02 -0.08 -0.04 3.06 2.90 2jrpA15 PHE 53 HD2 -0.05 0.04 -0.12 -0.04 7.28 7.11 2jrpA15 PHE 53 HE2 -0.03 0.10 0.08 -0.04 7.38 7.49 2jrpA15 PHE 53 HZ -0.02 0.04 0.08 -0.04 7.32 7.38 2jrpA15 CYS 54 H -0.83 0.12 0.07 -0.55 8.50 7.31 2jrpA15 CYS 54 HA -0.35 0.06 0.64 -0.75 4.58 4.17 2jrpA15 CYS 54 HB2 -0.49 -0.05 -0.28 -0.04 2.97 2.11 2jrpA15 CYS 54 HB3 -0.20 -0.09 -0.31 -0.04 2.97 2.33 2jrpA15 GLN 55 H -0.04 0.25 0.22 -0.55 8.47 8.36 2jrpA15 GLN 55 HA 0.03 0.29 0.58 -0.75 4.36 4.51 2jrpA15 GLN 55 HB2 0.21 0.09 -0.30 -0.04 2.15 2.11 2jrpA15 GLN 55 HB3 0.07 0.01 -0.05 -0.04 2.02 2.01 2jrpA15 GLN 55 HG2 0.05 -0.00 -0.03 -0.04 2.40 2.38 2jrpA15 GLN 55 HG3 0.10 0.03 0.12 -0.04 2.39 2.60 2jrpA15 GLN 55 HE21 0.12 0.02 -0.00 -0.04 6.97 7.08 2jrpA15 GLN 55 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.65 2jrpA15 ASN 56 H 0.03 0.22 0.13 -0.55 8.53 8.36 2jrpA15 ASN 56 HA 0.02 0.05 0.34 -0.75 4.76 4.41 2jrpA15 ASN 56 HB2 0.02 0.11 -0.16 -0.04 2.88 2.81 2jrpA15 ASN 56 HB3 0.01 0.04 0.17 -0.04 2.79 2.97 2jrpA15 ASN 56 HD21 0.02 0.03 -0.06 -0.04 7.03 6.99 2jrpA15 ASN 56 HD22 0.02 0.01 -0.02 -0.04 7.74 7.72 2jrpA15 GLY 57 H 0.01 0.06 -0.24 -0.55 8.43 7.71 2jrpA15 GLY 57 HA2 -0.01 0.03 0.29 -0.51 4.01 3.81 2jrpA15 GLY 57 HA3 -0.00 0.26 0.82 -0.51 4.01 4.57 2jrpA15 HIS 58 H 0.06 0.27 -0.21 -0.55 8.41 7.98 2jrpA15 HIS 58 HA -0.07 0.17 0.43 -0.75 4.63 4.41 2jrpA15 HIS 58 HB2 -0.10 0.12 0.11 -0.04 3.26 3.35 2jrpA15 HIS 58 HB3 -0.14 -0.33 0.10 -0.04 3.20 2.79 2jrpA15 HIS 58 HD2 -0.12 0.40 -0.16 -0.04 6.97 7.05 2jrpA15 HIS 58 HE1 -0.09 0.19 0.05 -0.04 7.75 7.86 2jrpA15 GLY 59 H 0.00 -0.02 -0.36 -0.55 8.43 7.51 2jrpA15 GLY 59 HA2 -0.02 0.02 0.00 -0.51 4.01 3.51 2jrpA15 GLY 59 HA3 -0.02 0.17 0.79 -0.51 4.01 4.44 2jrpA15 LEU 60 H -0.15 0.29 0.11 -0.55 8.37 8.08 2jrpA15 LEU 60 HA -0.81 0.08 0.36 -0.75 4.35 3.23 2jrpA15 LEU 60 HB2 0.09 -0.01 0.09 -0.04 1.64 1.76 2jrpA15 LEU 60 HB3 0.01 0.28 0.40 -0.04 1.64 2.30 2jrpA15 LEU 60 HG -0.03 -0.12 -0.34 -0.04 1.64 1.12 2jrpA15 LEU 60 HD13 0.02 -0.01 -0.26 -0.04 0.93 0.65 2jrpA15 LEU 60 HD23 0.06 0.01 -0.08 -0.04 0.89 0.84 2jrpA15 ILE 61 H -0.81 0.23 0.17 -0.55 8.25 7.29 2jrpA15 ILE 61 HA -0.09 0.19 0.90 -0.75 4.18 4.42 2jrpA15 ILE 61 HB -0.08 0.06 -0.16 -0.04 1.89 1.67 2jrpA15 ILE 61 HG12 -0.22 0.02 -0.07 -0.04 1.49 1.19 2jrpA15 ILE 61 HG13 -0.31 -0.02 -0.45 -0.04 1.21 0.39 2jrpA15 ILE 61 HG23 -0.07 0.02 0.03 -0.04 0.93 0.88 2jrpA15 ILE 61 HD13 -0.62 0.01 -0.00 -0.04 0.88 0.23 2jrpA15 SER 62 H 0.01 0.17 0.11 -0.55 8.46 8.22 2jrpA15 SER 62 HA 0.10 0.13 0.69 -0.75 4.49 4.65 2jrpA15 SER 62 HB2 0.04 0.10 0.14 -0.04 3.95 4.18 2jrpA15 SER 62 HB3 0.03 0.01 0.15 -0.04 3.93 4.08 2jrpA15 LYS 63 H 0.10 0.21 0.18 -0.55 8.42 8.36 2jrpA15 LYS 63 HA 0.13 0.11 0.29 -0.75 4.32 4.10 2jrpA15 LYS 63 HB2 0.06 0.01 0.09 -0.04 1.87 1.99 2jrpA15 LYS 63 HB3 0.11 0.05 0.17 -0.04 1.79 2.09 2jrpA15 LYS 63 HG2 0.16 0.04 0.03 -0.04 1.46 1.65 2jrpA15 LYS 63 HG3 0.04 -0.01 0.12 -0.04 1.46 1.57 2jrpA15 LYS 63 HD2 -0.20 0.00 0.02 -0.04 1.69 1.48 2jrpA15 LYS 63 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 2jrpA15 LYS 63 HE2 0.09 0.01 0.03 -0.04 2.99 3.09 2jrpA15 LYS 63 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 2jrpA15 LYS 64 H 0.07 -0.08 -0.98 -0.55 8.42 6.88 2jrpA15 LYS 64 HA 0.08 0.22 0.78 -0.75 4.32 4.65 2jrpA15 LYS 64 HB2 0.04 -0.04 -0.03 -0.04 1.87 1.80 2jrpA15 LYS 64 HB3 0.04 0.06 0.06 -0.04 1.79 1.91 2jrpA15 LYS 64 HG2 0.04 0.08 -0.02 -0.04 1.46 1.51 2jrpA15 LYS 64 HG3 0.04 -0.13 -0.09 -0.04 1.46 1.24 2jrpA15 LYS 64 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.63 2jrpA15 LYS 64 HD3 0.03 0.04 -0.00 -0.04 1.68 1.70 2jrpA15 LYS 64 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 2jrpA15 LYS 64 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 2jrpA15 ARG 65 H 0.05 0.48 -0.07 -0.55 8.46 8.36 2jrpA15 ARG 65 HA 0.03 0.26 0.84 -0.75 4.34 4.72 2jrpA15 ARG 65 HB2 0.00 -0.04 0.10 -0.04 1.90 1.91 2jrpA15 ARG 65 HB3 0.01 0.03 0.13 -0.04 1.80 1.93 2jrpA15 ARG 65 HG2 0.03 0.08 -0.38 -0.04 1.67 1.35 2jrpA15 ARG 65 HG3 0.02 -0.11 -0.04 -0.04 1.67 1.50 2jrpA15 ARG 65 HD2 0.01 0.06 -0.03 -0.04 3.22 3.22 2jrpA15 ARG 65 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2jrpA15 VAL 66 H 0.03 0.09 -0.28 -0.55 8.24 7.53 2jrpA15 VAL 66 HA -0.14 0.06 0.57 -0.75 4.13 3.86 2jrpA15 VAL 66 HB -0.38 0.03 -0.01 -0.04 2.12 1.72 2jrpA15 VAL 66 HG13 -0.55 0.01 -0.22 -0.04 0.97 0.17 2jrpA15 VAL 66 HG23 0.01 -0.03 -0.06 -0.04 0.95 0.83 2jrpA15 ASN 67 H -0.18 0.51 0.27 -0.55 8.53 8.59 2jrpA15 ASN 67 HA -0.03 0.12 0.63 -0.75 4.76 4.73 2jrpA15 ASN 67 HB2 -0.04 0.01 0.06 -0.04 2.88 2.86 2jrpA15 ASN 67 HB3 -0.06 -0.04 0.06 -0.04 2.79 2.71 2jrpA15 ASN 67 HD21 -0.01 -0.06 -0.13 -0.04 7.03 6.79 2jrpA15 ASN 67 HD22 0.00 0.01 -0.10 -0.04 7.74 7.61 2jrpA15 PHE 68 H 0.13 0.30 0.11 -0.55 8.34 8.34 2jrpA15 PHE 68 HA 0.03 0.14 0.59 -0.75 4.62 4.63 2jrpA15 PHE 68 HB2 0.01 0.02 0.12 -0.04 3.15 3.25 2jrpA15 PHE 68 HB3 0.02 -0.02 -0.12 -0.04 3.06 2.90 2jrpA15 PHE 68 HD2 0.03 0.03 -0.10 -0.04 7.28 7.19 2jrpA15 PHE 68 HE2 0.04 0.02 -0.04 -0.04 7.38 7.36 2jrpA15 PHE 68 HZ 0.04 -0.01 -0.02 -0.04 7.32 7.29 2jrpA15 VAL 69 H 0.07 0.77 0.34 -0.55 8.24 8.87 2jrpA15 VAL 69 HA 0.04 0.13 0.74 -0.75 4.13 4.28 2jrpA15 VAL 69 HB 0.02 -0.05 0.12 -0.04 2.12 2.17 2jrpA15 VAL 69 HG13 0.00 0.01 -0.14 -0.04 0.97 0.80 2jrpA15 VAL 69 HG23 0.01 0.05 -0.07 -0.04 0.95 0.90 2jrpA15 ILE 70 H -0.02 0.18 0.14 -0.55 8.25 8.00 2jrpA15 ILE 70 HA -0.00 0.17 0.63 -0.75 4.18 4.22 2jrpA15 ILE 70 HB -0.18 -0.02 0.16 -0.04 1.89 1.81 2jrpA15 ILE 70 HG12 -0.07 -0.00 -0.14 -0.04 1.49 1.24 2jrpA15 ILE 70 HG13 -0.05 0.04 -0.02 -0.04 1.21 1.13 2jrpA15 ILE 70 HG23 -0.55 -0.02 -0.19 -0.04 0.93 0.12 2jrpA15 ILE 70 HD13 -0.24 0.01 -0.08 -0.04 0.88 0.53 2jrpA15 SER 71 H 0.05 0.91 0.36 -0.55 8.46 9.23 2jrpA15 SER 71 HA 0.02 0.16 0.91 -0.75 4.49 4.82 2jrpA15 SER 71 HB2 0.04 -0.03 0.08 -0.04 3.95 4.00 2jrpA15 SER 71 HB3 0.02 -0.03 -0.07 -0.04 3.93 3.81 2jrpA15 ASP 72 H 0.06 0.26 0.10 -0.55 8.40 8.26 2jrpA15 ASP 72 HA 0.22 0.09 1.03 -0.75 4.63 5.22 2jrpA15 ASP 72 HB2 0.26 -0.02 0.05 -0.04 2.71 2.96 2jrpA15 ASP 72 HB3 0.14 0.01 0.17 -0.04 2.70 2.98 2jrpA15 GLN 73 H 0.07 0.12 0.13 -0.55 8.47 8.25 2jrpA15 GLN 73 HA -0.03 0.15 0.41 -0.75 4.36 4.14 2jrpA15 GLN 73 HB2 -0.11 -0.00 0.11 -0.04 2.15 2.10 2jrpA15 GLN 73 HB3 -0.08 -0.08 0.13 -0.04 2.02 1.95 2jrpA15 GLN 73 HG2 -0.01 0.04 -0.04 -0.04 2.40 2.35 2jrpA15 GLN 73 HG3 0.02 0.05 -0.02 -0.04 2.39 2.39 2jrpA15 GLN 73 HE21 0.03 0.01 0.03 -0.04 6.97 7.00 2jrpA15 GLN 73 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 2jrpA15 LEU 74 H -0.08 0.15 0.11 -0.55 8.37 8.01 2jrpA15 LEU 74 HA -0.10 0.29 0.74 -0.75 4.35 4.52 2jrpA15 LEU 74 HB2 -0.12 0.04 0.14 -0.04 1.64 1.66 2jrpA15 LEU 74 HB3 -0.05 0.04 0.01 -0.04 1.64 1.60 2jrpA15 LEU 74 HG -0.06 0.02 -0.12 -0.04 1.64 1.43 2jrpA15 LEU 74 HD13 -0.07 0.01 0.00 -0.04 0.93 0.83 2jrpA15 LEU 74 HD23 -0.04 -0.02 0.04 -0.04 0.89 0.83 2jrpA15 GLU 75 H -0.23 0.03 -0.34 -0.55 8.60 7.52 2jrpA15 GLU 75 HA 0.14 0.19 0.60 -0.75 4.29 4.47 2jrpA15 GLU 75 HB2 0.02 0.04 -0.03 -0.04 2.09 2.08 2jrpA15 GLU 75 HB3 0.01 0.03 0.05 -0.04 1.99 2.03 2jrpA15 GLU 75 HG2 -0.02 0.05 -0.00 -0.04 2.34 2.32 2jrpA15 GLU 75 HG3 -0.09 -0.13 0.02 -0.04 2.34 2.10 2jrpA15 HIS 76 H -0.44 0.04 -0.17 -0.55 8.41 7.29 2jrpA15 HIS 76 HA 0.16 0.11 0.66 -0.75 4.63 4.80 2jrpA15 HIS 76 HB2 0.06 0.04 0.06 -0.04 3.26 3.38 2jrpA15 HIS 76 HB3 0.08 -0.01 0.06 -0.04 3.20 3.28 2jrpA15 HIS 76 HD2 0.08 0.01 0.12 -0.04 6.97 7.13 2jrpA15 HIS 76 HE1 0.06 -0.06 0.10 -0.04 7.75 7.81 2jrpA15 HIS 77 H 0.21 0.36 0.01 -0.55 8.41 8.46 2jrpA15 HIS 77 HA 0.10 0.06 0.47 -0.75 4.63 4.52 2jrpA15 HIS 77 HB2 0.08 -0.05 0.01 -0.04 3.26 3.27 2jrpA15 HIS 77 HB3 0.10 0.10 -0.20 -0.04 3.20 3.16 2jrpA15 HIS 77 HD2 0.05 -0.04 -0.35 -0.04 6.97 6.58 2jrpA15 HIS 77 HE1 0.03 -0.05 0.03 -0.04 7.75 7.71 2jrpA15 HIS 78 H -0.01 0.31 0.10 -0.55 8.41 8.27 2jrpA15 HIS 78 HA 0.03 0.01 0.24 -0.75 4.63 4.15 2jrpA15 HIS 78 HB2 0.01 -0.08 0.13 -0.04 3.26 3.28 2jrpA15 HIS 78 HB3 -0.11 0.29 0.30 -0.04 3.20 3.64 2jrpA15 HIS 78 HD2 -0.03 -0.09 -0.26 -0.04 6.97 6.55 2jrpA15 HIS 78 HE1 -0.00 -0.00 -0.06 -0.04 7.75 7.64 2jrpA15 HIS 79 H 0.19 0.10 0.06 -0.55 8.41 8.21 2jrpA15 HIS 79 HA 0.08 -0.03 0.37 -0.75 4.63 4.30 2jrpA15 HIS 79 HB2 0.07 -0.02 -0.06 -0.04 3.26 3.21 2jrpA15 HIS 79 HB3 -0.12 0.30 0.17 -0.04 3.20 3.51 2jrpA15 HIS 79 HD2 0.06 -0.01 -0.06 -0.04 6.97 6.92 2jrpA15 HIS 79 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.66 2jrpA15 HIS 80 H 0.06 0.14 -0.02 -0.55 8.41 8.05 2jrpA15 HIS 80 HA -0.30 0.19 0.64 -0.75 4.63 4.40 2jrpA15 HIS 80 HB2 -0.05 0.05 -0.06 -0.04 3.26 3.16 2jrpA15 HIS 80 HB3 -0.02 -0.02 0.17 -0.04 3.20 3.29 2jrpA15 HIS 80 HD2 -0.03 -0.02 -0.05 -0.04 6.97 6.83 2jrpA15 HIS 80 HE1 -0.03 0.01 -0.01 -0.04 7.75 7.66 2jrpA15 HIS 81 H -0.68 0.23 -0.16 -0.55 8.41 7.25 2jrpA15 HIS 81 HA -0.11 0.15 0.28 -0.75 4.63 4.20 2jrpA15 HIS 81 HB2 0.02 0.13 -0.23 -0.04 3.26 3.15 2jrpA15 HIS 81 HB3 0.10 -0.02 -0.07 -0.04 3.20 3.17 2jrpA15 HIS 81 HD2 0.03 0.04 0.06 -0.04 6.97 7.05 2jrpA15 HIS 81 HE1 0.02 0.00 0.01 -0.04 7.75 7.74