============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 4 0.900 68.029 -1.304 12.990 -99.200 -91.000 HIS 10 0.900 66.256 4.053 18.269 -99.200 -91.000 HIS 18 0.900 51.400 7.508 4.600 -99.200 -91.000 PHE 27 1.000 54.663 11.259 6.460 -99.200 -91.000 HIS 38 0.900 60.473 -1.903 -9.401 -99.200 -91.000 TYR 52 0.840 48.171 -3.077 -2.596 -99.200 -91.000 PHE 53 1.000 43.174 -2.554 -12.586 -99.200 -91.000 HIS 56 0.900 50.771 2.038 -16.483 -99.200 -91.000 HIS 58 0.900 51.923 -5.074 -15.777 -99.200 -91.000 PHE 68 1.000 54.577 -2.033 1.055 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jneA12 MET 1 H -0.03 0.00 -0.05 -0.55 8.47 7.85 2jneA12 MET 1 HA -0.04 -0.10 0.20 -0.75 4.52 3.82 2jneA12 MET 1 HB2 -0.03 0.00 0.12 -0.04 2.15 2.21 2jneA12 MET 1 HB3 -0.04 -0.04 -0.04 -0.04 2.03 1.87 2jneA12 MET 1 HG2 -0.02 0.00 0.04 -0.04 2.63 2.62 2jneA12 MET 1 HG3 -0.02 0.00 0.02 -0.04 2.56 2.52 2jneA12 MET 1 HE3 -0.03 -0.00 -0.04 -0.04 2.10 1.99 2jneA12 GLU 2 H -0.09 0.16 -0.02 -0.55 8.60 8.11 2jneA12 GLU 2 HA -0.06 0.27 0.96 -0.75 4.29 4.72 2jneA12 GLU 2 HB2 -0.11 -0.02 0.17 -0.04 2.09 2.09 2jneA12 GLU 2 HB3 -0.07 0.07 0.06 -0.04 1.99 2.01 2jneA12 GLU 2 HG2 -0.02 0.02 -0.02 -0.04 2.34 2.28 2jneA12 GLU 2 HG3 -0.02 0.10 -0.08 -0.04 2.34 2.30 2jneA12 LEU 3 H -0.08 0.24 -0.08 -0.55 8.37 7.90 2jneA12 LEU 3 HA -0.17 0.06 0.60 -0.75 4.35 4.09 2jneA12 LEU 3 HB2 -0.07 -0.01 0.00 -0.04 1.64 1.53 2jneA12 LEU 3 HB3 -0.05 -0.07 0.01 -0.04 1.64 1.49 2jneA12 LEU 3 HG -0.02 0.19 -0.23 -0.04 1.64 1.54 2jneA12 LEU 3 HD13 -0.05 -0.02 0.02 -0.04 0.93 0.84 2jneA12 LEU 3 HD23 -0.04 -0.02 -0.10 -0.04 0.89 0.69 2jneA12 HIS 4 H -0.15 0.09 0.18 -0.55 8.41 7.98 2jneA12 HIS 4 HA -0.02 0.24 0.55 -0.75 4.63 4.64 2jneA12 HIS 4 HB2 -0.02 -0.13 0.05 -0.04 3.26 3.13 2jneA12 HIS 4 HB3 -0.02 0.28 0.09 -0.04 3.20 3.51 2jneA12 HIS 4 HD2 -0.02 -0.06 0.03 -0.04 6.97 6.88 2jneA12 HIS 4 HE1 -0.08 -0.08 0.01 -0.04 7.75 7.56 2jneA12 CYS 5 H 0.11 0.53 -0.38 -0.55 8.50 8.21 2jneA12 CYS 5 HA 0.04 0.11 0.30 -0.75 4.58 4.28 2jneA12 CYS 5 HB2 0.05 -0.10 -0.66 -0.04 2.97 2.22 2jneA12 CYS 5 HB3 0.03 -0.15 -0.22 -0.04 2.97 2.60 2jneA12 PRO 6 HA 0.02 0.13 0.32 -0.51 4.44 4.40 2jneA12 PRO 6 HB2 0.01 -0.03 0.01 -0.04 2.28 2.22 2jneA12 PRO 6 HB3 0.01 0.07 0.06 -0.04 2.02 2.12 2jneA12 PRO 6 HG2 0.01 0.01 0.04 -0.04 2.03 2.04 2jneA12 PRO 6 HG3 0.01 0.11 0.05 -0.04 2.03 2.16 2jneA12 PRO 6 HD2 0.01 -0.02 0.12 -0.04 3.68 3.74 2jneA12 PRO 6 HD3 0.02 0.34 0.20 -0.04 3.65 4.16 2jneA12 GLN 7 H 0.02 0.01 -0.24 -0.55 8.47 7.71 2jneA12 GLN 7 HA 0.01 0.25 0.73 -0.75 4.36 4.59 2jneA12 GLN 7 HB2 0.01 -0.16 0.12 -0.04 2.15 2.09 2jneA12 GLN 7 HB3 0.01 0.06 0.01 -0.04 2.02 2.06 2jneA12 GLN 7 HG2 0.01 0.08 -0.05 -0.04 2.40 2.39 2jneA12 GLN 7 HG3 0.01 -0.06 -0.05 -0.04 2.39 2.24 2jneA12 GLN 7 HE21 0.01 -0.06 -0.01 -0.04 6.97 6.87 2jneA12 GLN 7 HE22 0.01 0.04 -0.01 -0.04 7.69 7.69 2jneA12 CYS 8 H 0.02 0.03 -0.07 -0.55 8.50 7.93 2jneA12 CYS 8 HA 0.02 0.18 0.20 -0.75 4.58 4.22 2jneA12 CYS 8 HB2 0.03 -0.02 0.15 -0.04 2.97 3.09 2jneA12 CYS 8 HB3 0.02 0.06 0.06 -0.04 2.97 3.07 2jneA12 GLN 9 H 0.02 0.20 -1.03 -0.55 8.47 7.12 2jneA12 GLN 9 HA -0.00 0.22 0.26 -0.75 4.36 4.08 2jneA12 GLN 9 HB2 0.03 0.06 -0.20 -0.04 2.15 2.00 2jneA12 GLN 9 HB3 -0.04 -0.01 -0.03 -0.04 2.02 1.90 2jneA12 GLN 9 HG2 0.00 0.12 -0.13 -0.04 2.40 2.35 2jneA12 GLN 9 HG3 -0.01 -0.04 -0.07 -0.04 2.39 2.23 2jneA12 GLN 9 HE21 0.00 0.17 -0.11 -0.04 6.97 6.99 2jneA12 GLN 9 HE22 -0.01 -0.04 -0.00 -0.04 7.69 7.60 2jneA12 HIS 10 H 0.12 0.70 0.48 -0.55 8.41 9.17 2jneA12 HIS 10 HA -0.03 0.05 0.12 -0.75 4.63 4.01 2jneA12 HIS 10 HB2 -0.00 0.10 0.19 -0.04 3.26 3.52 2jneA12 HIS 10 HB3 0.02 -0.29 0.22 -0.04 3.20 3.11 2jneA12 HIS 10 HD2 -0.01 0.00 0.01 -0.04 6.97 6.93 2jneA12 HIS 10 HE1 0.02 0.02 -0.03 -0.04 7.75 7.72 2jneA12 VAL 11 H 0.23 0.08 0.09 -0.55 8.24 8.08 2jneA12 VAL 11 HA 0.11 0.30 0.88 -0.75 4.13 4.67 2jneA12 VAL 11 HB 0.20 -0.08 -0.09 -0.04 2.12 2.11 2jneA12 VAL 11 HG13 0.04 0.02 -0.09 -0.04 0.97 0.90 2jneA12 VAL 11 HG23 -0.09 -0.01 -0.27 -0.04 0.95 0.54 2jneA12 LEU 12 H 0.03 0.77 0.21 -0.55 8.37 8.83 2jneA12 LEU 12 HA 0.03 0.06 0.71 -0.75 4.35 4.39 2jneA12 LEU 12 HB2 -0.01 0.09 -0.09 -0.04 1.64 1.59 2jneA12 LEU 12 HB3 -0.01 -0.08 -0.15 -0.04 1.64 1.35 2jneA12 LEU 12 HG 0.03 -0.02 -0.57 -0.04 1.64 1.04 2jneA12 LEU 12 HD13 -0.01 -0.00 -0.25 -0.04 0.93 0.63 2jneA12 LEU 12 HD23 0.01 -0.02 -0.21 -0.04 0.89 0.63 2jneA12 ASP 13 H 0.00 0.14 -0.09 -0.55 8.40 7.91 2jneA12 ASP 13 HA -0.01 0.18 0.86 -0.75 4.63 4.91 2jneA12 ASP 13 HB2 0.02 -0.01 -0.09 -0.04 2.71 2.58 2jneA12 ASP 13 HB3 0.02 0.06 0.26 -0.04 2.70 3.00 2jneA12 GLN 14 H -0.03 0.23 0.09 -0.55 8.47 8.21 2jneA12 GLN 14 HA -0.05 0.25 0.84 -0.75 4.36 4.65 2jneA12 GLN 14 HB2 -0.10 0.02 0.06 -0.04 2.15 2.09 2jneA12 GLN 14 HB3 -0.17 0.03 -0.13 -0.04 2.02 1.71 2jneA12 GLN 14 HG2 -0.19 0.04 -0.14 -0.04 2.40 2.08 2jneA12 GLN 14 HG3 -0.12 0.03 -0.27 -0.04 2.39 1.99 2jneA12 GLN 14 HE21 -0.05 0.02 -0.17 -0.04 6.97 6.72 2jneA12 GLN 14 HE22 -0.07 0.06 -0.02 -0.04 7.69 7.61 2jneA12 ASP 15 H -0.02 0.31 0.06 -0.55 8.40 8.20 2jneA12 ASP 15 HA -0.02 0.21 0.69 -0.75 4.63 4.76 2jneA12 ASP 15 HB2 0.02 -0.03 0.11 -0.04 2.71 2.77 2jneA12 ASP 15 HB3 0.02 0.03 0.07 -0.04 2.70 2.77 2jneA12 ASN 16 H 0.04 0.19 0.13 -0.55 8.53 8.34 2jneA12 ASN 16 HA 0.03 0.22 0.62 -0.75 4.76 4.87 2jneA12 ASN 16 HB2 0.11 -0.02 0.22 -0.04 2.88 3.15 2jneA12 ASN 16 HB3 0.07 0.05 0.22 -0.04 2.79 3.09 2jneA12 ASN 16 HD21 0.06 -0.03 0.08 -0.04 7.03 7.10 2jneA12 ASN 16 HD22 0.04 0.05 0.00 -0.04 7.74 7.79 2jneA12 GLY 17 H -0.08 0.36 -0.58 -0.55 8.43 7.59 2jneA12 GLY 17 HA2 -0.21 0.05 0.29 -0.51 4.01 3.63 2jneA12 GLY 17 HA3 -0.10 0.14 0.44 -0.51 4.01 3.98 2jneA12 HIS 18 H -0.05 0.32 -0.84 -0.55 8.41 7.30 2jneA12 HIS 18 HA -0.08 0.04 0.76 -0.75 4.63 4.60 2jneA12 HIS 18 HB2 0.09 -0.06 0.05 -0.04 3.26 3.31 2jneA12 HIS 18 HB3 0.11 0.05 -0.02 -0.04 3.20 3.29 2jneA12 HIS 18 HD2 -0.07 -0.05 0.01 -0.04 6.97 6.82 2jneA12 HIS 18 HE1 0.12 0.00 0.02 -0.04 7.75 7.84 2jneA12 ALA 19 H -0.07 0.77 0.29 -0.55 8.40 8.85 2jneA12 ALA 19 HA -0.01 0.40 0.94 -0.75 4.34 4.91 2jneA12 ALA 19 HB3 -0.07 -0.04 -0.11 -0.04 1.41 1.16 2jneA12 ARG 20 H 0.04 0.53 0.24 -0.55 8.46 8.72 2jneA12 ARG 20 HA 0.08 0.20 0.99 -0.75 4.34 4.86 2jneA12 ARG 20 HB2 0.06 0.00 0.12 -0.04 1.90 2.04 2jneA12 ARG 20 HB3 0.07 0.06 -0.08 -0.04 1.80 1.81 2jneA12 ARG 20 HG2 0.15 -0.04 -0.12 -0.04 1.67 1.62 2jneA12 ARG 20 HG3 0.10 0.01 -0.03 -0.04 1.67 1.71 2jneA12 ARG 20 HD2 0.35 -0.04 -0.06 -0.04 3.22 3.43 2jneA12 ARG 20 HD3 0.34 -0.01 -0.04 -0.04 3.22 3.46 2jneA12 CYS 21 H 0.05 0.73 0.16 -0.55 8.50 8.89 2jneA12 CYS 21 HA 0.04 0.22 0.69 -0.75 4.58 4.78 2jneA12 CYS 21 HB2 0.04 -0.08 0.26 -0.04 2.97 3.15 2jneA12 CYS 21 HB3 0.04 -0.18 0.24 -0.04 2.97 3.03 2jneA12 ARG 22 H 0.04 0.41 0.03 -0.55 8.46 8.39 2jneA12 ARG 22 HA 0.03 0.14 0.56 -0.75 4.34 4.32 2jneA12 ARG 22 HB2 0.03 0.02 0.12 -0.04 1.90 2.02 2jneA12 ARG 22 HB3 0.03 0.00 0.01 -0.04 1.80 1.80 2jneA12 ARG 22 HG2 0.03 0.05 -0.01 -0.04 1.67 1.71 2jneA12 ARG 22 HG3 0.04 0.00 0.00 -0.04 1.67 1.68 2jneA12 ARG 22 HD2 0.03 -0.00 0.03 -0.04 3.22 3.24 2jneA12 ARG 22 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 2jneA12 SER 23 H 0.02 0.40 -0.59 -0.55 8.46 7.74 2jneA12 SER 23 HA -0.03 0.13 0.43 -0.75 4.49 4.26 2jneA12 SER 23 HB2 0.11 -0.16 0.00 -0.04 3.95 3.86 2jneA12 SER 23 HB3 -0.20 0.02 0.01 -0.04 3.93 3.72 2jneA12 CYS 24 H 0.01 0.03 0.07 -0.55 8.50 8.07 2jneA12 CYS 24 HA -0.05 0.25 0.85 -0.75 4.58 4.88 2jneA12 CYS 24 HB2 0.01 -0.05 0.08 -0.04 2.97 2.97 2jneA12 CYS 24 HB3 -0.01 0.11 0.14 -0.04 2.97 3.16 2jneA12 GLY 25 H 0.02 -0.00 0.26 -0.55 8.43 8.16 2jneA12 GLY 25 HA2 0.02 0.10 0.32 -0.51 4.01 3.94 2jneA12 GLY 25 HA3 0.01 0.22 0.91 -0.51 4.01 4.65 2jneA12 GLU 26 H 0.03 -0.04 0.11 -0.55 8.60 8.15 2jneA12 GLU 26 HA 0.07 0.09 0.26 -0.75 4.29 3.95 2jneA12 GLU 26 HB2 0.03 -0.07 0.02 -0.04 2.09 2.03 2jneA12 GLU 26 HB3 0.04 0.08 0.03 -0.04 1.99 2.10 2jneA12 GLU 26 HG2 0.02 -0.00 0.01 -0.04 2.34 2.33 2jneA12 GLU 26 HG3 0.03 0.08 0.02 -0.04 2.34 2.44 2jneA12 PHE 27 H 0.16 0.16 0.18 -0.55 8.34 8.29 2jneA12 PHE 27 HA 0.00 0.17 1.02 -0.75 4.62 5.06 2jneA12 PHE 27 HB2 -0.02 0.06 0.07 -0.04 3.15 3.22 2jneA12 PHE 27 HB3 -0.01 -0.02 0.19 -0.04 3.06 3.18 2jneA12 PHE 27 HD2 -0.03 -0.00 -0.03 -0.04 7.28 7.17 2jneA12 PHE 27 HE2 -0.21 -0.01 -0.08 -0.04 7.38 7.03 2jneA12 PHE 27 HZ -0.39 -0.01 -0.08 -0.04 7.32 6.80 2jneA12 ILE 28 H -0.24 0.65 0.25 -0.55 8.25 8.36 2jneA12 ILE 28 HA -0.27 0.20 1.00 -0.75 4.18 4.35 2jneA12 ILE 28 HB -0.11 0.06 0.09 -0.04 1.89 1.89 2jneA12 ILE 28 HG12 -0.05 0.08 -0.11 -0.04 1.49 1.36 2jneA12 ILE 28 HG13 -0.05 -0.09 -0.34 -0.04 1.21 0.69 2jneA12 ILE 28 HG23 -0.08 0.01 -0.10 -0.04 0.93 0.72 2jneA12 ILE 28 HD13 -0.02 -0.02 -0.09 -0.04 0.88 0.71 2jneA12 GLU 29 H -0.21 0.25 0.20 -0.55 8.60 8.29 2jneA12 GLU 29 HA -0.06 0.11 1.03 -0.75 4.29 4.62 2jneA12 GLU 29 HB2 -0.05 0.02 -0.05 -0.04 2.09 1.96 2jneA12 GLU 29 HB3 -0.02 0.00 0.10 -0.04 1.99 2.03 2jneA12 GLU 29 HG2 0.04 -0.01 -0.37 -0.04 2.34 1.95 2jneA12 GLU 29 HG3 0.07 0.02 -0.05 -0.04 2.34 2.33 2jneA12 MET 30 H -0.07 0.33 0.11 -0.55 8.47 8.29 2jneA12 MET 30 HA 0.02 0.28 1.02 -0.75 4.52 5.08 2jneA12 MET 30 HB2 -0.07 0.13 0.08 -0.04 2.15 2.25 2jneA12 MET 30 HB3 0.08 -0.02 -0.20 -0.04 2.03 1.84 2jneA12 MET 30 HG2 -0.03 -0.02 -0.30 -0.04 2.63 2.23 2jneA12 MET 30 HG3 -0.08 -0.06 -0.26 -0.04 2.56 2.11 2jneA12 MET 30 HE3 0.02 -0.01 -0.22 -0.04 2.10 1.85 2jneA12 LYS 31 H 0.06 0.61 0.19 -0.55 8.42 8.73 2jneA12 LYS 31 HA 0.06 0.03 0.49 -0.75 4.32 4.15 2jneA12 LYS 31 HB2 0.05 0.05 0.08 -0.04 1.87 2.00 2jneA12 LYS 31 HB3 0.04 0.01 -0.16 -0.04 1.79 1.64 2jneA12 LYS 31 HG2 0.04 0.02 -0.05 -0.04 1.46 1.43 2jneA12 LYS 31 HG3 0.05 0.00 -0.02 -0.04 1.46 1.45 2jneA12 LYS 31 HD2 0.04 -0.07 -0.25 -0.04 1.69 1.38 2jneA12 LYS 31 HD3 0.04 0.05 -0.10 -0.04 1.68 1.63 2jneA12 LYS 31 HE2 0.05 -0.02 -0.05 -0.04 2.99 2.93 2jneA12 LYS 31 HE3 0.05 0.02 -0.04 -0.04 2.99 2.97 2jneA12 ALA 32 H 0.07 0.13 0.16 -0.55 8.40 8.21 2jneA12 ALA 32 HA -0.25 0.35 0.85 -0.75 4.34 4.54 2jneA12 ALA 32 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.41 2jneA12 LEU 33 H -0.20 0.85 0.28 -0.55 8.37 8.75 2jneA12 LEU 33 HA -0.06 0.11 0.77 -0.75 4.35 4.42 2jneA12 LEU 33 HB2 -0.06 -0.02 -0.18 -0.04 1.64 1.34 2jneA12 LEU 33 HB3 -0.02 0.00 -0.38 -0.04 1.64 1.20 2jneA12 LEU 33 HG 0.01 0.02 -0.39 -0.04 1.64 1.24 2jneA12 LEU 33 HD13 0.09 0.08 -0.16 -0.04 0.93 0.90 2jneA12 LEU 33 HD23 0.03 0.01 -0.40 -0.04 0.89 0.48 2jneA12 CYS 34 H -0.06 0.67 0.09 -0.55 8.50 8.66 2jneA12 CYS 34 HA -0.16 0.19 0.69 -0.75 4.58 4.55 2jneA12 CYS 34 HB2 -0.02 0.04 0.01 -0.04 2.97 2.96 2jneA12 CYS 34 HB3 0.00 -0.02 0.16 -0.04 2.97 3.07 2jneA12 PRO 35 HA -0.48 0.06 0.15 -0.51 4.44 3.66 2jneA12 PRO 35 HB2 -0.17 0.03 -0.04 -0.04 2.28 2.06 2jneA12 PRO 35 HB3 -0.20 0.04 0.00 -0.04 2.02 1.82 2jneA12 PRO 35 HG2 -0.18 0.37 0.03 -0.04 2.03 2.21 2jneA12 PRO 35 HG3 -0.24 -0.03 -0.15 -0.04 2.03 1.57 2jneA12 PRO 35 HD2 -0.17 0.08 0.24 -0.04 3.68 3.79 2jneA12 PRO 35 HD3 -0.24 0.24 0.52 -0.04 3.65 4.12 2jneA12 ASP 36 H -0.18 0.06 -0.48 -0.55 8.40 7.25 2jneA12 ASP 36 HA -0.14 0.14 0.42 -0.75 4.63 4.29 2jneA12 ASP 36 HB2 -0.22 0.04 0.07 -0.04 2.71 2.55 2jneA12 ASP 36 HB3 -0.22 -0.03 0.04 -0.04 2.70 2.44 2jneA12 CYS 37 H -0.12 0.27 -0.13 -0.55 8.50 7.97 2jneA12 CYS 37 HA 0.02 0.25 0.86 -0.75 4.58 4.96 2jneA12 CYS 37 HB2 0.05 0.02 0.01 -0.04 2.97 3.02 2jneA12 CYS 37 HB3 0.17 0.06 -0.17 -0.04 2.97 2.99 2jneA12 HIS 38 H -0.19 0.45 0.11 -0.55 8.41 8.24 2jneA12 HIS 38 HA -0.03 -0.04 0.10 -0.75 4.63 3.91 2jneA12 HIS 38 HB2 -0.02 0.19 -0.23 -0.04 3.26 3.17 2jneA12 HIS 38 HB3 -0.01 -0.04 0.15 -0.04 3.20 3.25 2jneA12 HIS 38 HD2 -0.03 -0.04 -0.10 -0.04 6.97 6.75 2jneA12 HIS 38 HE1 -0.03 0.01 -0.06 -0.04 7.75 7.63 2jneA12 GLN 39 H 0.04 -0.03 -0.40 -0.55 8.47 7.54 2jneA12 GLN 39 HA 0.07 0.23 0.78 -0.75 4.36 4.69 2jneA12 GLN 39 HB2 0.14 -0.11 -0.06 -0.04 2.15 2.08 2jneA12 GLN 39 HB3 0.20 0.08 0.02 -0.04 2.02 2.29 2jneA12 GLN 39 HG2 0.00 0.03 -0.20 -0.04 2.40 2.19 2jneA12 GLN 39 HG3 -0.22 -0.02 -0.06 -0.04 2.39 2.06 2jneA12 GLN 39 HE21 0.05 0.19 -0.47 -0.04 6.97 6.71 2jneA12 GLN 39 HE22 0.02 -0.06 -0.09 -0.04 7.69 7.52 2jneA12 PRO 40 HA 0.03 0.03 0.35 -0.51 4.44 4.35 2jneA12 PRO 40 HB2 0.04 0.02 0.01 -0.04 2.28 2.31 2jneA12 PRO 40 HB3 0.04 0.04 0.09 -0.04 2.02 2.14 2jneA12 PRO 40 HG2 0.06 0.04 0.08 -0.04 2.03 2.16 2jneA12 PRO 40 HG3 0.05 0.05 0.07 -0.04 2.03 2.16 2jneA12 PRO 40 HD2 0.14 0.11 0.17 -0.04 3.68 4.06 2jneA12 PRO 40 HD3 0.08 0.20 0.24 -0.04 3.65 4.12 2jneA12 LEU 41 H 0.03 0.27 0.26 -0.55 8.37 8.38 2jneA12 LEU 41 HA 0.03 0.09 0.72 -0.75 4.35 4.43 2jneA12 LEU 41 HB2 0.11 0.14 0.03 -0.04 1.64 1.88 2jneA12 LEU 41 HB3 0.18 -0.08 -0.16 -0.04 1.64 1.54 2jneA12 LEU 41 HG -0.03 -0.08 -0.20 -0.04 1.64 1.29 2jneA12 LEU 41 HD13 -0.18 0.03 -0.40 -0.04 0.93 0.33 2jneA12 LEU 41 HD23 0.01 -0.03 -0.32 -0.04 0.89 0.51 2jneA12 GLN 42 H 0.10 0.79 0.35 -0.55 8.47 9.17 2jneA12 GLN 42 HA 0.07 0.14 0.92 -0.75 4.36 4.74 2jneA12 GLN 42 HB2 0.13 0.00 0.15 -0.04 2.15 2.40 2jneA12 GLN 42 HB3 0.30 -0.06 0.26 -0.04 2.02 2.48 2jneA12 GLN 42 HG2 0.07 0.00 -0.21 -0.04 2.40 2.22 2jneA12 GLN 42 HG3 0.06 0.04 0.04 -0.04 2.39 2.48 2jneA12 GLN 42 HE21 0.02 0.03 -0.01 -0.04 6.97 6.97 2jneA12 GLN 42 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 2jneA12 VAL 43 H 0.06 0.22 0.12 -0.55 8.24 8.08 2jneA12 VAL 43 HA -0.01 0.09 0.45 -0.75 4.13 3.91 2jneA12 VAL 43 HB 0.02 0.00 0.20 -0.04 2.12 2.30 2jneA12 VAL 43 HG13 -0.05 -0.01 -0.17 -0.04 0.97 0.71 2jneA12 VAL 43 HG23 0.08 0.03 -0.00 -0.04 0.95 1.01 2jneA12 LEU 44 H -0.03 0.73 0.42 -0.55 8.37 8.94 2jneA12 LEU 44 HA -0.03 0.14 0.75 -0.75 4.35 4.46 2jneA12 LEU 44 HB2 -0.04 -0.11 0.34 -0.04 1.64 1.79 2jneA12 LEU 44 HB3 -0.06 -0.01 0.07 -0.04 1.64 1.61 2jneA12 LEU 44 HG 0.05 0.17 0.07 -0.04 1.64 1.88 2jneA12 LEU 44 HD13 -0.15 -0.03 -0.04 -0.04 0.93 0.67 2jneA12 LEU 44 HD23 -0.09 0.01 -0.12 -0.04 0.89 0.64 2jneA12 LYS 45 H -0.03 0.38 0.06 -0.55 8.42 8.27 2jneA12 LYS 45 HA -0.05 0.25 1.09 -0.75 4.32 4.85 2jneA12 LYS 45 HB2 -0.04 -0.05 -0.14 -0.04 1.87 1.60 2jneA12 LYS 45 HB3 -0.02 0.04 0.09 -0.04 1.79 1.86 2jneA12 LYS 45 HG2 -0.02 0.01 -0.34 -0.04 1.46 1.07 2jneA12 LYS 45 HG3 -0.03 0.03 -0.20 -0.04 1.46 1.22 2jneA12 LYS 45 HD2 -0.01 -0.04 -0.10 -0.04 1.69 1.49 2jneA12 LYS 45 HD3 -0.00 -0.01 -0.06 -0.04 1.68 1.56 2jneA12 LYS 45 HE2 -0.01 0.10 -0.09 -0.04 2.99 2.96 2jneA12 LYS 45 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.87 2jneA12 ALA 46 H -0.03 0.41 0.17 -0.55 8.40 8.40 2jneA12 ALA 46 HA -0.02 0.17 0.71 -0.75 4.34 4.45 2jneA12 ALA 46 HB3 -0.02 -0.03 0.08 -0.04 1.41 1.39 2jneA12 CYS 47 H -0.02 0.04 0.04 -0.55 8.50 8.01 2jneA12 CYS 47 HA -0.01 0.19 0.45 -0.75 4.58 4.46 2jneA12 CYS 47 HB2 -0.01 0.20 -0.07 -0.04 2.97 3.05 2jneA12 CYS 47 HB3 -0.01 -0.22 0.10 -0.04 2.97 2.80 2jneA12 GLY 48 H -0.01 0.07 0.19 -0.55 8.43 8.13 2jneA12 GLY 48 HA2 -0.01 0.27 0.87 -0.51 4.01 4.64 2jneA12 GLY 48 HA3 -0.00 0.04 0.32 -0.51 4.01 3.85 2jneA12 ALA 49 H -0.02 -0.15 0.15 -0.55 8.40 7.84 2jneA12 ALA 49 HA -0.02 0.21 0.85 -0.75 4.34 4.63 2jneA12 ALA 49 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 2jneA12 VAL 50 H -0.05 0.23 0.15 -0.55 8.24 8.01 2jneA12 VAL 50 HA -0.09 0.38 0.94 -0.75 4.13 4.61 2jneA12 VAL 50 HB -0.08 0.04 -0.23 -0.04 2.12 1.81 2jneA12 VAL 50 HG13 -0.11 0.00 -0.00 -0.04 0.97 0.82 2jneA12 VAL 50 HG23 -0.27 -0.01 -0.31 -0.04 0.95 0.32 2jneA12 ASP 51 H -0.11 0.75 0.28 -0.55 8.40 8.77 2jneA12 ASP 51 HA -0.09 0.18 0.99 -0.75 4.63 4.95 2jneA12 ASP 51 HB2 -0.02 -0.00 0.13 -0.04 2.71 2.78 2jneA12 ASP 51 HB3 0.04 -0.00 -0.03 -0.04 2.70 2.66 2jneA12 TYR 52 H 0.06 0.32 0.15 -0.55 8.29 8.27 2jneA12 TYR 52 HA 0.05 0.15 0.74 -0.75 4.56 4.74 2jneA12 TYR 52 HB2 -0.00 0.20 0.21 -0.04 3.06 3.43 2jneA12 TYR 52 HB3 -0.02 -0.02 -0.06 -0.04 2.98 2.84 2jneA12 TYR 52 HD2 -0.01 0.06 -0.22 -0.04 7.15 6.95 2jneA12 TYR 52 HE2 0.02 -0.05 -0.06 -0.04 6.85 6.72 2jneA12 PHE 53 H 0.22 0.67 0.25 -0.55 8.34 8.94 2jneA12 PHE 53 HA 0.05 0.20 0.86 -0.75 4.62 4.97 2jneA12 PHE 53 HB2 0.01 -0.01 -0.03 -0.04 3.15 3.08 2jneA12 PHE 53 HB3 0.01 0.06 0.21 -0.04 3.06 3.30 2jneA12 PHE 53 HD2 -0.00 -0.02 -0.15 -0.04 7.28 7.06 2jneA12 PHE 53 HE2 -0.01 -0.01 -0.06 -0.04 7.38 7.26 2jneA12 PHE 53 HZ -0.01 0.02 -0.04 -0.04 7.32 7.25 2jneA12 CYS 54 H -0.29 0.79 0.26 -0.55 8.50 8.71 2jneA12 CYS 54 HA -0.11 0.16 0.69 -0.75 4.58 4.57 2jneA12 CYS 54 HB2 -0.03 0.04 0.04 -0.04 2.97 2.99 2jneA12 CYS 54 HB3 -0.11 -0.15 0.23 -0.04 2.97 2.90 2jneA12 GLN 55 H -0.16 0.37 0.19 -0.55 8.47 8.33 2jneA12 GLN 55 HA -0.27 -0.05 0.54 -0.75 4.36 3.82 2jneA12 GLN 55 HB2 0.19 0.00 0.10 -0.04 2.15 2.40 2jneA12 GLN 55 HB3 -0.11 0.08 0.20 -0.04 2.02 2.15 2jneA12 GLN 55 HG2 0.11 -0.04 -0.03 -0.04 2.40 2.40 2jneA12 GLN 55 HG3 0.11 0.00 0.00 -0.04 2.39 2.46 2jneA12 GLN 55 HE21 -0.07 0.02 -0.08 -0.04 6.97 6.80 2jneA12 GLN 55 HE22 -0.01 -0.02 -0.10 -0.04 7.69 7.52 2jneA12 HIS 56 H -0.20 0.03 0.33 -0.55 8.41 8.03 2jneA12 HIS 56 HA -0.10 0.08 0.43 -0.75 4.63 4.28 2jneA12 HIS 56 HB2 -0.25 -0.10 -0.45 -0.04 3.26 2.42 2jneA12 HIS 56 HB3 -0.28 0.02 -0.13 -0.04 3.20 2.77 2jneA12 HIS 56 HD2 -0.05 -0.08 -0.15 -0.04 6.97 6.63 2jneA12 HIS 56 HE1 -0.02 -0.04 0.03 -0.04 7.75 7.68 2jneA12 GLY 57 H -0.24 0.20 0.30 -0.55 8.43 8.14 2jneA12 GLY 57 HA2 -0.08 -0.02 0.34 -0.51 4.01 3.74 2jneA12 GLY 57 HA3 -0.11 0.28 1.00 -0.51 4.01 4.66 2jneA12 HIS 58 H -0.21 0.02 0.33 -0.55 8.41 8.01 2jneA12 HIS 58 HA -0.05 0.26 0.88 -0.75 4.63 4.96 2jneA12 HIS 58 HB2 -0.12 -0.04 0.06 -0.04 3.26 3.13 2jneA12 HIS 58 HB3 -0.07 0.01 0.01 -0.04 3.20 3.10 2jneA12 HIS 58 HD2 -0.04 0.15 0.07 -0.04 6.97 7.11 2jneA12 HIS 58 HE1 -0.06 0.02 -0.16 -0.04 7.75 7.50 2jneA12 GLY 59 H -0.26 -0.06 0.27 -0.55 8.43 7.84 2jneA12 GLY 59 HA2 0.06 0.01 0.32 -0.51 4.01 3.89 2jneA12 GLY 59 HA3 0.04 0.25 0.84 -0.51 4.01 4.64 2jneA12 LEU 60 H 0.10 0.16 0.19 -0.55 8.37 8.27 2jneA12 LEU 60 HA 0.15 0.24 0.76 -0.75 4.35 4.75 2jneA12 LEU 60 HB2 0.09 -0.00 0.11 -0.04 1.64 1.80 2jneA12 LEU 60 HB3 0.11 0.03 -0.04 -0.04 1.64 1.70 2jneA12 LEU 60 HG 0.23 -0.07 -0.02 -0.04 1.64 1.74 2jneA12 LEU 60 HD13 0.06 0.01 -0.03 -0.04 0.93 0.93 2jneA12 LEU 60 HD23 0.25 -0.01 -0.20 -0.04 0.89 0.89 2jneA12 ILE 61 H 0.13 0.85 0.42 -0.55 8.25 9.09 2jneA12 ILE 61 HA 0.02 0.14 0.93 -0.75 4.18 4.52 2jneA12 ILE 61 HB 0.03 -0.04 0.06 -0.04 1.89 1.90 2jneA12 ILE 61 HG12 -0.00 0.01 -0.19 -0.04 1.49 1.27 2jneA12 ILE 61 HG13 -0.06 -0.08 -0.05 -0.04 1.21 0.98 2jneA12 ILE 61 HG23 -0.10 0.05 -0.07 -0.04 0.93 0.76 2jneA12 ILE 61 HD13 -0.05 0.05 -0.14 -0.04 0.88 0.70 2jneA12 SER 62 H 0.02 0.16 0.14 -0.55 8.46 8.23 2jneA12 SER 62 HA 0.10 0.12 0.52 -0.75 4.49 4.47 2jneA12 SER 62 HB2 0.01 -0.00 0.05 -0.04 3.95 3.97 2jneA12 SER 62 HB3 0.04 -0.05 0.15 -0.04 3.93 4.02 2jneA12 LYS 63 H 0.12 0.17 0.21 -0.55 8.42 8.37 2jneA12 LYS 63 HA 0.31 0.17 0.44 -0.75 4.32 4.48 2jneA12 LYS 63 HB2 0.22 0.06 0.15 -0.04 1.87 2.25 2jneA12 LYS 63 HB3 0.13 -0.01 0.10 -0.04 1.79 1.97 2jneA12 LYS 63 HG2 0.19 0.02 -0.03 -0.04 1.46 1.60 2jneA12 LYS 63 HG3 0.43 0.01 0.07 -0.04 1.46 1.93 2jneA12 LYS 63 HD2 0.11 0.02 0.03 -0.04 1.69 1.81 2jneA12 LYS 63 HD3 0.10 -0.01 0.02 -0.04 1.68 1.75 2jneA12 LYS 63 HE2 0.21 -0.01 -0.00 -0.04 2.99 3.15 2jneA12 LYS 63 HE3 0.09 0.01 0.00 -0.04 2.99 3.05 2jneA12 LYS 64 H 0.05 0.01 -0.09 -0.55 8.42 7.83 2jneA12 LYS 64 HA 0.04 0.20 0.65 -0.75 4.32 4.46 2jneA12 LYS 64 HB2 0.01 -0.04 0.02 -0.04 1.87 1.83 2jneA12 LYS 64 HB3 0.01 0.06 0.11 -0.04 1.79 1.94 2jneA12 LYS 64 HG2 0.04 0.07 0.02 -0.04 1.46 1.55 2jneA12 LYS 64 HG3 0.04 -0.10 0.02 -0.04 1.46 1.38 2jneA12 LYS 64 HD2 0.02 -0.03 0.02 -0.04 1.69 1.67 2jneA12 LYS 64 HD3 0.02 0.04 0.02 -0.04 1.68 1.71 2jneA12 LYS 64 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 2jneA12 LYS 64 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 2jneA12 ARG 65 H -0.05 0.16 -0.80 -0.55 8.46 7.22 2jneA12 ARG 65 HA -0.08 0.24 0.70 -0.75 4.34 4.45 2jneA12 ARG 65 HB2 -0.03 -0.08 -0.08 -0.04 1.90 1.66 2jneA12 ARG 65 HB3 -0.06 -0.05 0.08 -0.04 1.80 1.74 2jneA12 ARG 65 HG2 -0.09 0.00 0.16 -0.04 1.67 1.70 2jneA12 ARG 65 HG3 -0.06 0.06 0.05 -0.04 1.67 1.68 2jneA12 ARG 65 HD2 -0.04 -0.08 0.09 -0.04 3.22 3.15 2jneA12 ARG 65 HD3 -0.05 0.04 0.04 -0.04 3.22 3.21 2jneA12 VAL 66 H -0.22 0.15 -0.41 -0.55 8.24 7.21 2jneA12 VAL 66 HA -0.39 0.14 0.74 -0.75 4.13 3.87 2jneA12 VAL 66 HB -0.82 0.03 -0.03 -0.04 2.12 1.26 2jneA12 VAL 66 HG13 -0.78 0.03 -0.11 -0.04 0.97 0.07 2jneA12 VAL 66 HG23 -0.84 0.02 -0.10 -0.04 0.95 -0.01 2jneA12 GLU 67 H -0.41 0.57 0.27 -0.55 8.60 8.49 2jneA12 GLU 67 HA -0.23 0.14 0.82 -0.75 4.29 4.27 2jneA12 GLU 67 HB2 -0.26 -0.03 -0.03 -0.04 2.09 1.73 2jneA12 GLU 67 HB3 -0.24 0.01 -0.04 -0.04 1.99 1.68 2jneA12 GLU 67 HG2 -0.06 -0.02 -0.19 -0.04 2.34 2.02 2jneA12 GLU 67 HG3 -0.02 0.00 -0.47 -0.04 2.34 1.81 2jneA12 PHE 68 H -0.04 0.21 0.08 -0.55 8.34 8.03 2jneA12 PHE 68 HA -0.04 0.41 0.91 -0.75 4.62 5.15 2jneA12 PHE 68 HB2 -0.03 -0.02 0.09 -0.04 3.15 3.15 2jneA12 PHE 68 HB3 -0.03 -0.02 -0.12 -0.04 3.06 2.85 2jneA12 PHE 68 HD2 -0.05 0.05 -0.19 -0.04 7.28 7.06 2jneA12 PHE 68 HE2 -0.03 0.01 -0.07 -0.04 7.38 7.24 2jneA12 PHE 68 HZ -0.01 -0.00 -0.05 -0.04 7.32 7.22 2jneA12 VAL 69 H 0.10 0.61 0.16 -0.55 8.24 8.55 2jneA12 VAL 69 HA 0.07 0.17 0.95 -0.75 4.13 4.56 2jneA12 VAL 69 HB 0.04 0.06 0.02 -0.04 2.12 2.19 2jneA12 VAL 69 HG13 0.10 0.00 -0.19 -0.04 0.97 0.84 2jneA12 VAL 69 HG23 0.05 0.02 -0.06 -0.04 0.95 0.93 2jneA12 LEU 70 H 0.03 0.14 0.14 -0.55 8.37 8.14 2jneA12 LEU 70 HA 0.01 0.11 0.58 -0.75 4.35 4.29 2jneA12 LEU 70 HB2 0.01 -0.00 0.13 -0.04 1.64 1.73 2jneA12 LEU 70 HB3 -0.00 0.02 0.03 -0.04 1.64 1.65 2jneA12 LEU 70 HG 0.01 0.01 0.03 -0.04 1.64 1.65 2jneA12 LEU 70 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 2jneA12 LEU 70 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.74 2jneA12 ALA 71 H -0.01 0.49 0.29 -0.55 8.40 8.63 2jneA12 ALA 71 HA 0.02 0.20 0.60 -0.75 4.34 4.40 2jneA12 ALA 71 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48