============================================================================= 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 67.206 -2.895 10.329 -99.200 -91.000 HIS 10 0.900 65.361 2.018 18.100 -99.200 -91.000 HIS 18 0.900 51.200 6.596 6.147 -99.200 -91.000 PHE 27 1.000 54.218 12.985 8.654 -99.200 -91.000 HIS 38 0.900 61.011 0.478 -10.503 -99.200 -91.000 TYR 52 0.840 48.148 -1.681 -1.916 -99.200 -91.000 PHE 53 1.000 43.141 -2.715 -11.794 -99.200 -91.000 HIS 56 0.900 51.746 -1.191 -17.856 -99.200 -91.000 HIS 58 0.900 51.183 -6.994 -14.946 -99.200 -91.000 PHE 68 1.000 54.915 -2.133 0.543 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jneA16 MET 1 H 0.02 0.00 0.06 -0.55 8.47 8.00 2jneA16 MET 1 HA -0.01 -0.09 0.21 -0.75 4.52 3.87 2jneA16 MET 1 HB2 0.03 -0.01 0.03 -0.04 2.15 2.15 2jneA16 MET 1 HB3 -0.00 0.01 -0.12 -0.04 2.03 1.87 2jneA16 MET 1 HG2 0.02 0.01 0.00 -0.04 2.63 2.62 2jneA16 MET 1 HG3 0.01 -0.02 0.03 -0.04 2.56 2.54 2jneA16 MET 1 HE3 0.09 0.01 0.03 -0.04 2.10 2.18 2jneA16 GLU 2 H -0.05 0.11 0.06 -0.55 8.60 8.17 2jneA16 GLU 2 HA -0.09 0.11 0.59 -0.75 4.29 4.14 2jneA16 GLU 2 HB2 -0.12 -0.01 0.17 -0.04 2.09 2.09 2jneA16 GLU 2 HB3 -0.14 0.05 0.03 -0.04 1.99 1.89 2jneA16 GLU 2 HG2 0.00 0.03 0.02 -0.04 2.34 2.35 2jneA16 GLU 2 HG3 -0.03 0.03 -0.03 -0.04 2.34 2.27 2jneA16 LEU 3 H -0.12 0.25 0.28 -0.55 8.37 8.24 2jneA16 LEU 3 HA -0.20 0.17 0.85 -0.75 4.35 4.42 2jneA16 LEU 3 HB2 -0.06 -0.03 0.11 -0.04 1.64 1.62 2jneA16 LEU 3 HB3 -0.04 0.04 0.03 -0.04 1.64 1.62 2jneA16 LEU 3 HG -0.05 0.11 -0.10 -0.04 1.64 1.56 2jneA16 LEU 3 HD13 -0.02 0.00 -0.05 -0.04 0.93 0.82 2jneA16 LEU 3 HD23 -0.03 0.02 -0.09 -0.04 0.89 0.75 2jneA16 HIS 4 H -0.05 0.21 0.10 -0.55 8.41 8.12 2jneA16 HIS 4 HA 0.03 0.08 0.69 -0.75 4.63 4.67 2jneA16 HIS 4 HB2 0.02 0.05 -0.07 -0.04 3.26 3.22 2jneA16 HIS 4 HB3 0.02 -0.05 -0.07 -0.04 3.20 3.07 2jneA16 HIS 4 HD2 0.02 0.26 -0.21 -0.04 6.97 6.98 2jneA16 HIS 4 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.66 2jneA16 CYS 5 H 0.16 -0.11 -0.00 -0.55 8.50 7.99 2jneA16 CYS 5 HA 0.05 0.18 0.46 -0.75 4.58 4.52 2jneA16 CYS 5 HB2 0.07 0.02 -0.03 -0.04 2.97 2.98 2jneA16 CYS 5 HB3 0.07 0.05 -0.64 -0.04 2.97 2.41 2jneA16 PRO 6 HA 0.03 0.12 0.31 -0.51 4.44 4.39 2jneA16 PRO 6 HB2 0.01 0.05 -0.04 -0.04 2.28 2.27 2jneA16 PRO 6 HB3 0.02 0.06 0.08 -0.04 2.02 2.13 2jneA16 PRO 6 HG2 0.01 -0.01 0.00 -0.04 2.03 1.99 2jneA16 PRO 6 HG3 0.01 0.08 0.03 -0.04 2.03 2.11 2jneA16 PRO 6 HD2 0.02 -0.00 0.16 -0.04 3.68 3.83 2jneA16 PRO 6 HD3 0.03 0.28 0.18 -0.04 3.65 4.10 2jneA16 GLN 7 H 0.02 -0.07 -0.59 -0.55 8.47 7.29 2jneA16 GLN 7 HA 0.01 0.26 0.83 -0.75 4.36 4.71 2jneA16 GLN 7 HB2 0.00 -0.16 0.09 -0.04 2.15 2.03 2jneA16 GLN 7 HB3 -0.00 0.08 0.00 -0.04 2.02 2.06 2jneA16 GLN 7 HG2 -0.00 0.08 -0.07 -0.04 2.40 2.37 2jneA16 GLN 7 HG3 0.00 -0.07 -0.19 -0.04 2.39 2.09 2jneA16 GLN 7 HE21 -0.01 -0.05 -0.04 -0.04 6.97 6.83 2jneA16 GLN 7 HE22 -0.02 0.02 -0.02 -0.04 7.69 7.62 2jneA16 CYS 8 H 0.01 0.06 -0.08 -0.55 8.50 7.94 2jneA16 CYS 8 HA 0.05 0.25 0.71 -0.75 4.58 4.83 2jneA16 CYS 8 HB2 -0.01 0.08 0.07 -0.04 2.97 3.07 2jneA16 CYS 8 HB3 -0.01 0.04 0.02 -0.04 2.97 2.99 2jneA16 GLN 9 H 0.05 0.50 -0.37 -0.55 8.47 8.10 2jneA16 GLN 9 HA 0.08 -0.10 0.40 -0.75 4.36 3.98 2jneA16 GLN 9 HB2 -0.00 -0.01 0.10 -0.04 2.15 2.20 2jneA16 GLN 9 HB3 -0.08 -0.01 -0.04 -0.04 2.02 1.85 2jneA16 GLN 9 HG2 0.01 0.04 -0.05 -0.04 2.40 2.36 2jneA16 GLN 9 HG3 0.01 0.14 -0.05 -0.04 2.39 2.45 2jneA16 GLN 9 HE21 0.00 0.10 -0.01 -0.04 6.97 7.02 2jneA16 GLN 9 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.59 2jneA16 HIS 10 H 0.17 -0.24 0.13 -0.55 8.41 7.93 2jneA16 HIS 10 HA 0.02 0.16 0.68 -0.75 4.63 4.74 2jneA16 HIS 10 HB2 0.03 0.11 0.12 -0.04 3.26 3.48 2jneA16 HIS 10 HB3 0.04 -0.01 0.19 -0.04 3.20 3.37 2jneA16 HIS 10 HD2 0.02 -0.04 0.03 -0.04 6.97 6.93 2jneA16 HIS 10 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.67 2jneA16 VAL 11 H 0.20 0.24 0.24 -0.55 8.24 8.37 2jneA16 VAL 11 HA 0.12 0.24 0.52 -0.75 4.13 4.26 2jneA16 VAL 11 HB 0.11 0.24 0.03 -0.04 2.12 2.46 2jneA16 VAL 11 HG13 0.08 -0.03 -0.13 -0.04 0.97 0.84 2jneA16 VAL 11 HG23 0.00 0.01 -0.03 -0.04 0.95 0.89 2jneA16 LEU 12 H -0.00 0.77 0.20 -0.55 8.37 8.78 2jneA16 LEU 12 HA 0.02 0.10 0.81 -0.75 4.35 4.52 2jneA16 LEU 12 HB2 -0.03 0.02 0.12 -0.04 1.64 1.71 2jneA16 LEU 12 HB3 -0.01 -0.03 -0.07 -0.04 1.64 1.49 2jneA16 LEU 12 HG 0.02 -0.04 -0.60 -0.04 1.64 0.98 2jneA16 LEU 12 HD13 -0.00 0.01 -0.14 -0.04 0.93 0.75 2jneA16 LEU 12 HD23 0.02 -0.00 -0.22 -0.04 0.89 0.65 2jneA16 ASP 13 H 0.02 0.34 0.24 -0.55 8.40 8.45 2jneA16 ASP 13 HA -0.01 0.05 0.53 -0.75 4.63 4.44 2jneA16 ASP 13 HB2 0.02 -0.02 0.17 -0.04 2.71 2.84 2jneA16 ASP 13 HB3 0.02 0.03 0.27 -0.04 2.70 2.97 2jneA16 GLN 14 H -0.04 0.21 0.30 -0.55 8.47 8.40 2jneA16 GLN 14 HA -0.07 0.22 1.08 -0.75 4.36 4.83 2jneA16 GLN 14 HB2 -0.17 -0.02 -0.19 -0.04 2.15 1.73 2jneA16 GLN 14 HB3 -0.11 -0.05 -0.17 -0.04 2.02 1.65 2jneA16 GLN 14 HG2 -0.07 0.08 0.23 -0.04 2.40 2.59 2jneA16 GLN 14 HG3 -0.11 -0.04 0.03 -0.04 2.39 2.23 2jneA16 GLN 14 HE21 -0.08 0.20 0.11 -0.04 6.97 7.16 2jneA16 GLN 14 HE22 -0.11 -0.01 0.03 -0.04 7.69 7.57 2jneA16 ASP 15 H -0.17 0.71 0.37 -0.55 8.40 8.76 2jneA16 ASP 15 HA -0.09 0.12 0.71 -0.75 4.63 4.62 2jneA16 ASP 15 HB2 -0.06 0.07 -0.17 -0.04 2.71 2.51 2jneA16 ASP 15 HB3 -0.11 0.02 0.00 -0.04 2.70 2.57 2jneA16 ASN 16 H -0.07 0.20 0.10 -0.55 8.53 8.20 2jneA16 ASN 16 HA -0.04 0.04 0.41 -0.75 4.76 4.42 2jneA16 ASN 16 HB2 -0.10 -0.02 -0.11 -0.04 2.88 2.61 2jneA16 ASN 16 HB3 -0.35 0.20 0.12 -0.04 2.79 2.72 2jneA16 ASN 16 HD21 -0.02 -0.02 0.03 -0.04 7.03 6.98 2jneA16 ASN 16 HD22 0.00 0.01 -0.00 -0.04 7.74 7.71 2jneA16 GLY 17 H -0.25 0.46 -0.32 -0.55 8.43 7.78 2jneA16 GLY 17 HA2 0.02 0.00 0.21 -0.51 4.01 3.73 2jneA16 GLY 17 HA3 0.10 0.12 0.53 -0.51 4.01 4.24 2jneA16 HIS 18 H -0.41 0.26 0.32 -0.55 8.41 8.04 2jneA16 HIS 18 HA -0.04 0.10 0.93 -0.75 4.63 4.87 2jneA16 HIS 18 HB2 0.03 0.27 0.14 -0.04 3.26 3.67 2jneA16 HIS 18 HB3 0.02 -0.02 0.05 -0.04 3.20 3.20 2jneA16 HIS 18 HD2 0.02 0.08 -0.24 -0.04 6.97 6.78 2jneA16 HIS 18 HE1 -0.04 -0.01 -0.04 -0.04 7.75 7.61 2jneA16 ALA 19 H 0.11 0.55 0.31 -0.55 8.40 8.83 2jneA16 ALA 19 HA -0.00 0.17 0.77 -0.75 4.34 4.52 2jneA16 ALA 19 HB3 -0.00 -0.02 -0.08 -0.04 1.41 1.27 2jneA16 ARG 20 H 0.04 0.56 0.20 -0.55 8.46 8.71 2jneA16 ARG 20 HA 0.10 0.11 0.76 -0.75 4.34 4.56 2jneA16 ARG 20 HB2 0.11 0.01 -0.01 -0.04 1.90 1.96 2jneA16 ARG 20 HB3 0.16 0.05 -0.10 -0.04 1.80 1.86 2jneA16 ARG 20 HG2 0.04 0.39 0.15 -0.04 1.67 2.20 2jneA16 ARG 20 HG3 0.04 -0.17 -0.06 -0.04 1.67 1.44 2jneA16 ARG 20 HD2 0.06 -0.01 -0.09 -0.04 3.22 3.14 2jneA16 ARG 20 HD3 0.06 0.02 -0.08 -0.04 3.22 3.18 2jneA16 CYS 21 H 0.03 0.55 0.20 -0.55 8.50 8.74 2jneA16 CYS 21 HA 0.01 0.21 1.16 -0.75 4.58 5.21 2jneA16 CYS 21 HB2 0.01 0.05 0.06 -0.04 2.97 3.05 2jneA16 CYS 21 HB3 -0.01 -0.04 0.26 -0.04 2.97 3.13 2jneA16 ARG 22 H -0.00 0.27 0.12 -0.55 8.46 8.29 2jneA16 ARG 22 HA 0.01 0.11 0.24 -0.75 4.34 3.95 2jneA16 ARG 22 HB2 -0.01 -0.00 0.10 -0.04 1.90 1.94 2jneA16 ARG 22 HB3 -0.00 0.07 0.05 -0.04 1.80 1.88 2jneA16 ARG 22 HG2 0.02 0.04 0.00 -0.04 1.67 1.69 2jneA16 ARG 22 HG3 0.01 -0.02 0.06 -0.04 1.67 1.69 2jneA16 ARG 22 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 2jneA16 ARG 22 HD3 0.02 -0.00 0.04 -0.04 3.22 3.23 2jneA16 SER 23 H -0.07 0.01 -0.27 -0.55 8.46 7.58 2jneA16 SER 23 HA -0.06 0.19 0.54 -0.75 4.49 4.41 2jneA16 SER 23 HB2 -0.22 -0.01 0.06 -0.04 3.95 3.74 2jneA16 SER 23 HB3 -0.17 -0.04 0.01 -0.04 3.93 3.70 2jneA16 CYS 24 H -0.04 0.20 -0.41 -0.55 8.50 7.71 2jneA16 CYS 24 HA -0.03 0.18 0.83 -0.75 4.58 4.80 2jneA16 CYS 24 HB2 -0.03 0.09 0.33 -0.04 2.97 3.31 2jneA16 CYS 24 HB3 -0.04 -0.07 0.11 -0.04 2.97 2.92 2jneA16 GLY 25 H -0.01 0.51 0.19 -0.55 8.43 8.57 2jneA16 GLY 25 HA2 0.02 0.03 0.34 -0.51 4.01 3.90 2jneA16 GLY 25 HA3 -0.01 0.22 0.70 -0.51 4.01 4.41 2jneA16 GLU 26 H -0.06 0.00 -0.04 -0.55 8.60 7.95 2jneA16 GLU 26 HA -0.38 0.13 0.64 -0.75 4.29 3.93 2jneA16 GLU 26 HB2 -0.09 -0.10 0.08 -0.04 2.09 1.94 2jneA16 GLU 26 HB3 -0.18 0.09 -0.04 -0.04 1.99 1.83 2jneA16 GLU 26 HG2 -0.11 0.03 -0.01 -0.04 2.34 2.21 2jneA16 GLU 26 HG3 -0.17 0.06 -0.03 -0.04 2.34 2.16 2jneA16 PHE 27 H -0.99 0.20 0.21 -0.55 8.34 7.22 2jneA16 PHE 27 HA 0.02 0.13 1.06 -0.75 4.62 5.07 2jneA16 PHE 27 HB2 -0.05 0.04 -0.02 -0.04 3.15 3.08 2jneA16 PHE 27 HB3 0.01 0.02 0.04 -0.04 3.06 3.08 2jneA16 PHE 27 HD2 -0.05 0.03 -0.05 -0.04 7.28 7.17 2jneA16 PHE 27 HE2 -0.03 0.01 0.03 -0.04 7.38 7.35 2jneA16 PHE 27 HZ -0.03 0.00 0.02 -0.04 7.32 7.28 2jneA16 ILE 28 H 0.16 0.83 0.20 -0.55 8.25 8.88 2jneA16 ILE 28 HA 0.05 0.17 0.89 -0.75 4.18 4.53 2jneA16 ILE 28 HB 0.05 -0.09 -0.01 -0.04 1.89 1.80 2jneA16 ILE 28 HG12 -0.01 0.08 -0.22 -0.04 1.49 1.31 2jneA16 ILE 28 HG13 0.01 -0.07 -0.40 -0.04 1.21 0.72 2jneA16 ILE 28 HG23 0.03 0.03 -0.19 -0.04 0.93 0.75 2jneA16 ILE 28 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.70 2jneA16 GLU 29 H 0.06 0.20 0.16 -0.55 8.60 8.48 2jneA16 GLU 29 HA 0.09 0.06 0.70 -0.75 4.29 4.38 2jneA16 GLU 29 HB2 0.04 -0.00 0.18 -0.04 2.09 2.26 2jneA16 GLU 29 HB3 0.05 0.05 -0.02 -0.04 1.99 2.03 2jneA16 GLU 29 HG2 -0.01 0.02 0.00 -0.04 2.34 2.31 2jneA16 GLU 29 HG3 0.05 0.01 0.05 -0.04 2.34 2.41 2jneA16 MET 30 H 0.10 0.24 0.37 -0.55 8.47 8.63 2jneA16 MET 30 HA 0.05 0.16 1.07 -0.75 4.52 5.04 2jneA16 MET 30 HB2 -0.06 0.15 0.13 -0.04 2.15 2.33 2jneA16 MET 30 HB3 -0.01 0.02 -0.08 -0.04 2.03 1.91 2jneA16 MET 30 HG2 0.00 0.01 -0.16 -0.04 2.63 2.44 2jneA16 MET 30 HG3 0.01 -0.07 -0.11 -0.04 2.56 2.35 2jneA16 MET 30 HE3 -0.10 0.01 -0.20 -0.04 2.10 1.77 2jneA16 LYS 31 H 0.08 0.59 0.23 -0.55 8.42 8.77 2jneA16 LYS 31 HA 0.10 0.14 0.83 -0.75 4.32 4.63 2jneA16 LYS 31 HB2 0.03 0.00 0.09 -0.04 1.87 1.96 2jneA16 LYS 31 HB3 0.03 0.02 -0.07 -0.04 1.79 1.72 2jneA16 LYS 31 HG2 0.05 0.03 -0.10 -0.04 1.46 1.40 2jneA16 LYS 31 HG3 0.04 -0.02 -0.16 -0.04 1.46 1.28 2jneA16 LYS 31 HD2 0.01 -0.00 -0.07 -0.04 1.69 1.59 2jneA16 LYS 31 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 2jneA16 LYS 31 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 2jneA16 LYS 31 HE3 0.03 0.01 -0.04 -0.04 2.99 2.94 2jneA16 ALA 32 H 0.11 0.21 0.16 -0.55 8.40 8.34 2jneA16 ALA 32 HA -0.07 0.11 0.59 -0.75 4.34 4.22 2jneA16 ALA 32 HB3 -0.19 0.01 0.07 -0.04 1.41 1.26 2jneA16 LEU 33 H -0.12 0.81 0.32 -0.55 8.37 8.83 2jneA16 LEU 33 HA -0.06 0.09 0.72 -0.75 4.35 4.34 2jneA16 LEU 33 HB2 -0.06 0.00 -0.09 -0.04 1.64 1.44 2jneA16 LEU 33 HB3 -0.08 -0.02 -0.32 -0.04 1.64 1.18 2jneA16 LEU 33 HG -0.05 0.15 -0.11 -0.04 1.64 1.59 2jneA16 LEU 33 HD13 -0.25 0.04 -0.17 -0.04 0.93 0.52 2jneA16 LEU 33 HD23 -0.06 -0.03 -0.44 -0.04 0.89 0.32 2jneA16 CYS 34 H -0.04 0.72 0.13 -0.55 8.50 8.77 2jneA16 CYS 34 HA -0.10 0.23 0.88 -0.75 4.58 4.85 2jneA16 CYS 34 HB2 -0.02 0.05 -0.00 -0.04 2.97 2.95 2jneA16 CYS 34 HB3 0.01 -0.04 0.13 -0.04 2.97 3.03 2jneA16 PRO 35 HA -0.01 0.08 0.20 -0.51 4.44 4.21 2jneA16 PRO 35 HB2 -0.08 0.03 -0.03 -0.04 2.28 2.16 2jneA16 PRO 35 HB3 -0.05 0.05 -0.02 -0.04 2.02 1.95 2jneA16 PRO 35 HG2 -0.10 0.18 -0.16 -0.04 2.03 1.90 2jneA16 PRO 35 HG3 -0.11 0.01 -0.36 -0.04 2.03 1.53 2jneA16 PRO 35 HD2 -0.11 0.13 0.24 -0.04 3.68 3.91 2jneA16 PRO 35 HD3 -0.14 0.17 0.38 -0.04 3.65 4.02 2jneA16 ASP 36 H -0.09 0.12 -0.31 -0.55 8.40 7.57 2jneA16 ASP 36 HA -0.06 0.16 0.44 -0.75 4.63 4.41 2jneA16 ASP 36 HB2 -0.16 0.04 0.10 -0.04 2.71 2.65 2jneA16 ASP 36 HB3 -0.17 0.00 0.03 -0.04 2.70 2.53 2jneA16 CYS 37 H -0.00 0.32 -0.46 -0.55 8.50 7.80 2jneA16 CYS 37 HA -0.04 0.23 0.85 -0.75 4.58 4.87 2jneA16 CYS 37 HB2 0.02 -0.03 0.08 -0.04 2.97 3.01 2jneA16 CYS 37 HB3 -0.00 0.03 0.02 -0.04 2.97 2.98 2jneA16 HIS 38 H 0.06 0.69 0.20 -0.55 8.41 8.82 2jneA16 HIS 38 HA -0.02 -0.03 0.20 -0.75 4.63 4.04 2jneA16 HIS 38 HB2 -0.01 0.01 -0.18 -0.04 3.26 3.05 2jneA16 HIS 38 HB3 0.00 0.16 0.19 -0.04 3.20 3.52 2jneA16 HIS 38 HD2 0.01 0.01 0.03 -0.04 6.97 6.97 2jneA16 HIS 38 HE1 0.00 -0.03 -0.03 -0.04 7.75 7.64 2jneA16 GLN 39 H 0.03 -0.03 -0.43 -0.55 8.47 7.50 2jneA16 GLN 39 HA -0.05 0.23 0.87 -0.75 4.36 4.66 2jneA16 GLN 39 HB2 0.10 -0.07 -0.02 -0.04 2.15 2.12 2jneA16 GLN 39 HB3 0.05 0.06 0.07 -0.04 2.02 2.16 2jneA16 GLN 39 HG2 0.04 0.01 -0.05 -0.04 2.40 2.37 2jneA16 GLN 39 HG3 0.08 0.14 -0.31 -0.04 2.39 2.26 2jneA16 GLN 39 HE21 0.12 0.09 -0.01 -0.04 6.97 7.12 2jneA16 GLN 39 HE22 0.23 -0.04 0.01 -0.04 7.69 7.84 2jneA16 PRO 40 HA -0.01 0.06 0.30 -0.51 4.44 4.28 2jneA16 PRO 40 HB2 0.04 0.13 -0.01 -0.04 2.28 2.39 2jneA16 PRO 40 HB3 0.01 -0.01 0.06 -0.04 2.02 2.04 2jneA16 PRO 40 HG2 0.02 0.03 0.06 -0.04 2.03 2.10 2jneA16 PRO 40 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 2jneA16 PRO 40 HD2 0.01 0.10 0.20 -0.04 3.68 3.95 2jneA16 PRO 40 HD3 -0.03 0.16 0.17 -0.04 3.65 3.91 2jneA16 LEU 41 H 0.02 0.52 0.32 -0.55 8.37 8.69 2jneA16 LEU 41 HA 0.06 0.10 0.82 -0.75 4.35 4.58 2jneA16 LEU 41 HB2 0.06 0.08 0.04 -0.04 1.64 1.78 2jneA16 LEU 41 HB3 0.17 -0.08 -0.03 -0.04 1.64 1.66 2jneA16 LEU 41 HG -0.06 -0.04 -0.38 -0.04 1.64 1.12 2jneA16 LEU 41 HD13 -0.21 -0.01 -0.26 -0.04 0.93 0.41 2jneA16 LEU 41 HD23 -0.01 -0.02 -0.25 -0.04 0.89 0.57 2jneA16 GLN 42 H 0.17 0.71 0.39 -0.55 8.47 9.19 2jneA16 GLN 42 HA 0.12 0.14 0.80 -0.75 4.36 4.67 2jneA16 GLN 42 HB2 0.20 0.02 0.12 -0.04 2.15 2.44 2jneA16 GLN 42 HB3 0.31 -0.11 0.19 -0.04 2.02 2.37 2jneA16 GLN 42 HG2 0.08 0.07 -0.31 -0.04 2.40 2.20 2jneA16 GLN 42 HG3 0.08 0.03 0.04 -0.04 2.39 2.50 2jneA16 GLN 42 HE21 -0.03 0.07 -0.08 -0.04 6.97 6.89 2jneA16 GLN 42 HE22 -0.11 -0.01 -0.05 -0.04 7.69 7.48 2jneA16 VAL 43 H 0.09 0.17 0.19 -0.55 8.24 8.14 2jneA16 VAL 43 HA 0.03 0.19 0.66 -0.75 4.13 4.25 2jneA16 VAL 43 HB 0.04 -0.03 0.18 -0.04 2.12 2.27 2jneA16 VAL 43 HG13 -0.02 0.00 -0.13 -0.04 0.97 0.79 2jneA16 VAL 43 HG23 0.12 0.02 0.05 -0.04 0.95 1.10 2jneA16 LEU 44 H -0.09 0.78 0.32 -0.55 8.37 8.84 2jneA16 LEU 44 HA -0.02 0.15 0.75 -0.75 4.35 4.47 2jneA16 LEU 44 HB2 -0.05 -0.16 0.07 -0.04 1.64 1.46 2jneA16 LEU 44 HB3 -0.03 0.01 -0.06 -0.04 1.64 1.52 2jneA16 LEU 44 HG 0.09 0.08 -0.28 -0.04 1.64 1.50 2jneA16 LEU 44 HD13 0.10 -0.03 -0.21 -0.04 0.93 0.75 2jneA16 LEU 44 HD23 -0.04 0.02 -0.20 -0.04 0.89 0.63 2jneA16 LYS 45 H -0.03 0.27 0.08 -0.55 8.42 8.19 2jneA16 LYS 45 HA -0.04 0.18 0.92 -0.75 4.32 4.63 2jneA16 LYS 45 HB2 -0.02 -0.02 0.01 -0.04 1.87 1.80 2jneA16 LYS 45 HB3 -0.02 -0.00 0.21 -0.04 1.79 1.93 2jneA16 LYS 45 HG2 -0.02 0.09 -0.16 -0.04 1.46 1.33 2jneA16 LYS 45 HG3 -0.02 0.00 -0.05 -0.04 1.46 1.35 2jneA16 LYS 45 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 2jneA16 LYS 45 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.63 2jneA16 LYS 45 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.89 2jneA16 LYS 45 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2jneA16 ALA 46 H -0.03 0.32 -0.03 -0.55 8.40 8.11 2jneA16 ALA 46 HA -0.03 0.20 0.84 -0.75 4.34 4.60 2jneA16 ALA 46 HB3 -0.03 -0.04 0.04 -0.04 1.41 1.35 2jneA16 CYS 47 H -0.02 0.06 0.13 -0.55 8.50 8.13 2jneA16 CYS 47 HA -0.01 0.23 0.70 -0.75 4.58 4.74 2jneA16 CYS 47 HB2 -0.01 -0.01 0.15 -0.04 2.97 3.06 2jneA16 CYS 47 HB3 -0.01 -0.03 0.21 -0.04 2.97 3.10 2jneA16 GLY 48 H -0.01 0.14 0.10 -0.55 8.43 8.12 2jneA16 GLY 48 HA2 -0.01 0.19 0.60 -0.51 4.01 4.28 2jneA16 GLY 48 HA3 -0.01 0.02 0.37 -0.51 4.01 3.88 2jneA16 ALA 49 H -0.02 0.05 -0.97 -0.55 8.40 6.92 2jneA16 ALA 49 HA -0.02 0.20 0.92 -0.75 4.34 4.68 2jneA16 ALA 49 HB3 -0.02 0.00 -0.06 -0.04 1.41 1.29 2jneA16 VAL 50 H -0.05 0.16 0.16 -0.55 8.24 7.96 2jneA16 VAL 50 HA -0.09 0.38 1.02 -0.75 4.13 4.68 2jneA16 VAL 50 HB -0.10 -0.02 0.17 -0.04 2.12 2.12 2jneA16 VAL 50 HG13 -0.20 0.02 -0.06 -0.04 0.97 0.69 2jneA16 VAL 50 HG23 -0.04 -0.00 -0.03 -0.04 0.95 0.83 2jneA16 ASP 51 H -0.16 0.57 0.39 -0.55 8.40 8.66 2jneA16 ASP 51 HA -0.25 0.23 0.94 -0.75 4.63 4.80 2jneA16 ASP 51 HB2 -0.05 0.01 -0.11 -0.04 2.71 2.52 2jneA16 ASP 51 HB3 -0.02 -0.02 -0.00 -0.04 2.70 2.62 2jneA16 TYR 52 H 0.07 0.20 0.19 -0.55 8.29 8.20 2jneA16 TYR 52 HA 0.08 0.38 1.08 -0.75 4.56 5.35 2jneA16 TYR 52 HB2 0.02 0.04 0.09 -0.04 3.06 3.16 2jneA16 TYR 52 HB3 0.03 0.01 -0.07 -0.04 2.98 2.91 2jneA16 TYR 52 HD2 0.04 0.02 -0.11 -0.04 7.15 7.06 2jneA16 TYR 52 HE2 0.09 0.00 -0.05 -0.04 6.85 6.85 2jneA16 PHE 53 H 0.27 0.75 0.32 -0.55 8.34 9.13 2jneA16 PHE 53 HA 0.07 0.15 0.93 -0.75 4.62 5.01 2jneA16 PHE 53 HB2 0.03 0.01 -0.10 -0.04 3.15 3.05 2jneA16 PHE 53 HB3 0.05 -0.01 0.06 -0.04 3.06 3.11 2jneA16 PHE 53 HD2 0.03 -0.02 -0.22 -0.04 7.28 7.04 2jneA16 PHE 53 HE2 0.02 -0.02 -0.06 -0.04 7.38 7.28 2jneA16 PHE 53 HZ 0.02 0.02 -0.02 -0.04 7.32 7.29 2jneA16 CYS 54 H -0.51 0.81 0.18 -0.55 8.50 8.43 2jneA16 CYS 54 HA -0.08 0.17 0.75 -0.75 4.58 4.66 2jneA16 CYS 54 HB2 -0.07 0.05 -0.00 -0.04 2.97 2.90 2jneA16 CYS 54 HB3 -0.21 -0.03 0.18 -0.04 2.97 2.87 2jneA16 GLN 55 H 0.02 0.36 0.07 -0.55 8.47 8.38 2jneA16 GLN 55 HA 0.11 -0.02 0.62 -0.75 4.36 4.32 2jneA16 GLN 55 HB2 0.29 -0.02 0.07 -0.04 2.15 2.45 2jneA16 GLN 55 HB3 0.10 0.09 0.20 -0.04 2.02 2.37 2jneA16 GLN 55 HG2 0.05 0.05 -0.14 -0.04 2.40 2.32 2jneA16 GLN 55 HG3 0.18 -0.03 -0.01 -0.04 2.39 2.48 2jneA16 GLN 55 HE21 0.15 -0.04 0.01 -0.04 6.97 7.05 2jneA16 GLN 55 HE22 0.06 0.02 -0.00 -0.04 7.69 7.73 2jneA16 HIS 56 H -0.03 0.09 0.28 -0.55 8.41 8.21 2jneA16 HIS 56 HA -0.06 0.08 0.40 -0.75 4.63 4.30 2jneA16 HIS 56 HB2 -0.07 0.20 -0.43 -0.04 3.26 2.92 2jneA16 HIS 56 HB3 -0.20 -0.05 -0.27 -0.04 3.20 2.64 2jneA16 HIS 56 HD2 -0.01 0.00 -0.00 -0.04 6.97 6.91 2jneA16 HIS 56 HE1 -0.03 -0.01 0.02 -0.04 7.75 7.69 2jneA16 GLY 57 H -0.15 0.19 0.25 -0.55 8.43 8.17 2jneA16 GLY 57 HA2 -0.07 -0.02 0.33 -0.51 4.01 3.74 2jneA16 GLY 57 HA3 -0.13 0.28 1.00 -0.51 4.01 4.66 2jneA16 HIS 58 H -0.22 0.08 0.33 -0.55 8.41 8.05 2jneA16 HIS 58 HA -0.06 0.25 0.85 -0.75 4.63 4.91 2jneA16 HIS 58 HB2 -0.14 -0.04 0.00 -0.04 3.26 3.05 2jneA16 HIS 58 HB3 -0.09 0.02 0.06 -0.04 3.20 3.14 2jneA16 HIS 58 HD2 -0.05 0.05 0.08 -0.04 6.97 7.00 2jneA16 HIS 58 HE1 -0.18 0.12 -0.19 -0.04 7.75 7.45 2jneA16 GLY 59 H -0.28 -0.09 0.23 -0.55 8.43 7.75 2jneA16 GLY 59 HA2 -0.04 0.01 0.35 -0.51 4.01 3.82 2jneA16 GLY 59 HA3 0.02 0.18 0.66 -0.51 4.01 4.35 2jneA16 LEU 60 H 0.10 0.12 0.20 -0.55 8.37 8.24 2jneA16 LEU 60 HA 0.11 0.12 0.78 -0.75 4.35 4.60 2jneA16 LEU 60 HB2 0.09 -0.02 0.15 -0.04 1.64 1.81 2jneA16 LEU 60 HB3 0.10 0.07 0.05 -0.04 1.64 1.82 2jneA16 LEU 60 HG 0.25 0.03 -0.04 -0.04 1.64 1.83 2jneA16 LEU 60 HD13 0.25 -0.04 0.01 -0.04 0.93 1.12 2jneA16 LEU 60 HD23 0.08 -0.00 -0.01 -0.04 0.89 0.91 2jneA16 ILE 61 H 0.09 0.55 0.28 -0.55 8.25 8.62 2jneA16 ILE 61 HA -0.02 0.15 0.75 -0.75 4.18 4.31 2jneA16 ILE 61 HB 0.02 -0.04 -0.04 -0.04 1.89 1.79 2jneA16 ILE 61 HG12 -0.04 -0.03 -0.18 -0.04 1.49 1.19 2jneA16 ILE 61 HG13 -0.05 -0.03 -0.11 -0.04 1.21 0.98 2jneA16 ILE 61 HG23 -0.09 0.05 -0.16 -0.04 0.93 0.69 2jneA16 ILE 61 HD13 -0.06 0.03 -0.12 -0.04 0.88 0.69 2jneA16 SER 62 H -0.02 0.17 0.14 -0.55 8.46 8.19 2jneA16 SER 62 HA 0.03 0.10 0.50 -0.75 4.49 4.36 2jneA16 SER 62 HB2 -0.03 -0.08 0.00 -0.04 3.95 3.81 2jneA16 SER 62 HB3 -0.00 0.01 0.10 -0.04 3.93 4.00 2jneA16 LYS 63 H 0.04 0.18 0.19 -0.55 8.42 8.26 2jneA16 LYS 63 HA -0.03 0.18 0.40 -0.75 4.32 4.13 2jneA16 LYS 63 HB2 0.07 -0.02 0.10 -0.04 1.87 1.97 2jneA16 LYS 63 HB3 0.11 0.05 0.08 -0.04 1.79 1.98 2jneA16 LYS 63 HG2 0.18 0.04 0.04 -0.04 1.46 1.67 2jneA16 LYS 63 HG3 0.27 0.05 -0.00 -0.04 1.46 1.73 2jneA16 LYS 63 HD2 0.11 -0.10 0.13 -0.04 1.69 1.78 2jneA16 LYS 63 HD3 0.08 -0.00 0.08 -0.04 1.68 1.80 2jneA16 LYS 63 HE2 0.11 0.07 0.07 -0.04 2.99 3.20 2jneA16 LYS 63 HE3 0.24 0.01 0.07 -0.04 2.99 3.26 2jneA16 LYS 64 H -0.00 0.01 -0.16 -0.55 8.42 7.72 2jneA16 LYS 64 HA -0.01 0.22 0.78 -0.75 4.32 4.56 2jneA16 LYS 64 HB2 -0.01 0.05 0.13 -0.04 1.87 2.00 2jneA16 LYS 64 HB3 0.01 0.00 0.07 -0.04 1.79 1.82 2jneA16 LYS 64 HG2 -0.00 -0.11 0.01 -0.04 1.46 1.32 2jneA16 LYS 64 HG3 -0.02 0.06 -0.27 -0.04 1.46 1.19 2jneA16 LYS 64 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 2jneA16 LYS 64 HD3 -0.01 0.04 -0.03 -0.04 1.68 1.64 2jneA16 LYS 64 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 2jneA16 LYS 64 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 2jneA16 ARG 65 H -0.07 0.18 -0.72 -0.55 8.46 7.30 2jneA16 ARG 65 HA -0.08 0.24 0.80 -0.75 4.34 4.54 2jneA16 ARG 65 HB2 -0.05 -0.04 -0.10 -0.04 1.90 1.67 2jneA16 ARG 65 HB3 -0.07 -0.06 0.10 -0.04 1.80 1.73 2jneA16 ARG 65 HG2 -0.10 -0.03 0.18 -0.04 1.67 1.68 2jneA16 ARG 65 HG3 -0.07 0.06 0.07 -0.04 1.67 1.68 2jneA16 ARG 65 HD2 -0.09 0.02 0.03 -0.04 3.22 3.14 2jneA16 ARG 65 HD3 -0.06 0.01 0.01 -0.04 3.22 3.15 2jneA16 VAL 66 H -0.19 0.14 -0.36 -0.55 8.24 7.28 2jneA16 VAL 66 HA -0.26 0.18 0.91 -0.75 4.13 4.21 2jneA16 VAL 66 HB -0.38 0.05 -0.06 -0.04 2.12 1.70 2jneA16 VAL 66 HG13 -0.83 0.02 -0.10 -0.04 0.97 0.02 2jneA16 VAL 66 HG23 -0.68 0.01 -0.13 -0.04 0.95 0.10 2jneA16 GLU 67 H -0.27 0.73 0.19 -0.55 8.60 8.70 2jneA16 GLU 67 HA -0.14 0.17 0.87 -0.75 4.29 4.43 2jneA16 GLU 67 HB2 -0.06 -0.03 -0.12 -0.04 2.09 1.84 2jneA16 GLU 67 HB3 -0.07 -0.07 -0.15 -0.04 1.99 1.66 2jneA16 GLU 67 HG2 0.03 -0.02 -0.29 -0.04 2.34 2.02 2jneA16 GLU 67 HG3 0.01 0.05 -0.11 -0.04 2.34 2.25 2jneA16 PHE 68 H -0.07 0.23 0.01 -0.55 8.34 7.96 2jneA16 PHE 68 HA -0.04 0.21 0.69 -0.75 4.62 4.73 2jneA16 PHE 68 HB2 -0.02 -0.00 0.09 -0.04 3.15 3.18 2jneA16 PHE 68 HB3 -0.02 -0.00 -0.13 -0.04 3.06 2.87 2jneA16 PHE 68 HD2 -0.04 0.04 -0.19 -0.04 7.28 7.05 2jneA16 PHE 68 HE2 -0.08 0.02 -0.08 -0.04 7.38 7.21 2jneA16 PHE 68 HZ -0.06 -0.01 -0.08 -0.04 7.32 7.13 2jneA16 VAL 69 H 0.12 0.60 0.28 -0.55 8.24 8.69 2jneA16 VAL 69 HA 0.08 0.17 0.93 -0.75 4.13 4.56 2jneA16 VAL 69 HB 0.04 0.03 -0.01 -0.04 2.12 2.15 2jneA16 VAL 69 HG13 0.05 0.02 -0.17 -0.04 0.97 0.84 2jneA16 VAL 69 HG23 0.01 0.04 -0.03 -0.04 0.95 0.93 2jneA16 LEU 70 H 0.05 0.17 0.12 -0.55 8.37 8.16 2jneA16 LEU 70 HA 0.04 0.11 0.74 -0.75 4.35 4.48 2jneA16 LEU 70 HB2 0.03 0.00 0.07 -0.04 1.64 1.70 2jneA16 LEU 70 HB3 0.03 0.00 0.12 -0.04 1.64 1.75 2jneA16 LEU 70 HG 0.02 -0.01 -0.04 -0.04 1.64 1.58 2jneA16 LEU 70 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 2jneA16 LEU 70 HD23 0.02 0.02 -0.16 -0.04 0.89 0.72 2jneA16 ALA 71 H 0.03 0.43 0.22 -0.55 8.40 8.54 2jneA16 ALA 71 HA 0.02 0.11 0.23 -0.75 4.34 3.94 2jneA16 ALA 71 HB3 0.03 0.00 0.09 -0.04 1.41 1.49