============================================================================= 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 68.255 -0.869 11.634 -99.200 -91.000 HIS 10 0.900 65.532 4.170 18.371 -99.200 -91.000 HIS 18 0.900 51.588 5.855 3.966 -99.200 -91.000 PHE 27 1.000 57.714 13.784 7.121 -99.200 -91.000 HIS 38 0.900 59.303 2.058 -13.237 -99.200 -91.000 TYR 52 0.840 47.530 -2.137 -2.201 -99.200 -91.000 PHE 53 1.000 43.158 -2.946 -12.468 -99.200 -91.000 HIS 56 0.900 51.442 -1.044 -17.862 -99.200 -91.000 HIS 58 0.900 51.610 -6.159 -15.355 -99.200 -91.000 PHE 68 1.000 54.296 -2.081 0.231 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jneA14 MET 1 H -0.03 0.00 0.08 -0.55 8.47 7.97 2jneA14 MET 1 HA -0.04 -0.05 0.18 -0.75 4.52 3.85 2jneA14 MET 1 HB2 -0.06 -0.01 -0.05 -0.04 2.15 2.00 2jneA14 MET 1 HB3 -0.06 -0.03 -0.06 -0.04 2.03 1.84 2jneA14 MET 1 HG2 -0.03 -0.01 0.03 -0.04 2.63 2.58 2jneA14 MET 1 HG3 -0.03 0.01 0.03 -0.04 2.56 2.52 2jneA14 MET 1 HE3 -0.02 0.00 -0.00 -0.04 2.10 2.04 2jneA14 GLU 2 H -0.09 0.15 0.02 -0.55 8.60 8.12 2jneA14 GLU 2 HA -0.23 0.16 0.52 -0.75 4.29 3.98 2jneA14 GLU 2 HB2 -0.15 -0.01 0.19 -0.04 2.09 2.08 2jneA14 GLU 2 HB3 -0.57 0.03 0.10 -0.04 1.99 1.50 2jneA14 GLU 2 HG2 -0.02 0.06 -0.02 -0.04 2.34 2.32 2jneA14 GLU 2 HG3 -0.04 -0.05 0.02 -0.04 2.34 2.23 2jneA14 LEU 3 H -0.16 0.59 0.03 -0.55 8.37 8.28 2jneA14 LEU 3 HA -0.15 0.10 0.70 -0.75 4.35 4.25 2jneA14 LEU 3 HB2 -0.06 0.09 0.24 -0.04 1.64 1.87 2jneA14 LEU 3 HB3 -0.05 -0.02 -0.01 -0.04 1.64 1.52 2jneA14 LEU 3 HG -0.08 0.05 -0.12 -0.04 1.64 1.45 2jneA14 LEU 3 HD13 -0.05 0.02 -0.08 -0.04 0.93 0.77 2jneA14 LEU 3 HD23 -0.07 0.00 -0.13 -0.04 0.89 0.65 2jneA14 HIS 4 H -0.08 0.24 0.11 -0.55 8.41 8.13 2jneA14 HIS 4 HA 0.02 0.10 0.57 -0.75 4.63 4.57 2jneA14 HIS 4 HB2 -0.00 0.03 -0.07 -0.04 3.26 3.18 2jneA14 HIS 4 HB3 0.00 -0.02 -0.06 -0.04 3.20 3.08 2jneA14 HIS 4 HD2 -0.01 0.00 -0.03 -0.04 6.97 6.89 2jneA14 HIS 4 HE1 -0.03 0.01 -0.05 -0.04 7.75 7.63 2jneA14 CYS 5 H 0.13 -0.02 -0.02 -0.55 8.50 8.04 2jneA14 CYS 5 HA 0.04 0.24 0.66 -0.75 4.58 4.77 2jneA14 CYS 5 HB2 0.04 -0.03 -0.63 -0.04 2.97 2.32 2jneA14 CYS 5 HB3 0.02 -0.06 -0.09 -0.04 2.97 2.80 2jneA14 PRO 6 HA 0.01 0.12 0.36 -0.51 4.44 4.42 2jneA14 PRO 6 HB2 -0.01 0.06 -0.05 -0.04 2.28 2.25 2jneA14 PRO 6 HB3 0.00 0.06 0.06 -0.04 2.02 2.10 2jneA14 PRO 6 HG2 -0.02 -0.01 0.05 -0.04 2.03 2.01 2jneA14 PRO 6 HG3 -0.01 0.08 0.04 -0.04 2.03 2.11 2jneA14 PRO 6 HD2 0.00 0.04 0.17 -0.04 3.68 3.85 2jneA14 PRO 6 HD3 0.02 0.26 0.13 -0.04 3.65 4.02 2jneA14 GLN 7 H -0.01 0.00 -0.24 -0.55 8.47 7.68 2jneA14 GLN 7 HA -0.01 0.24 0.72 -0.75 4.36 4.56 2jneA14 GLN 7 HB2 -0.03 -0.08 0.04 -0.04 2.15 2.04 2jneA14 GLN 7 HB3 -0.02 0.05 -0.03 -0.04 2.02 1.98 2jneA14 GLN 7 HG2 -0.02 0.07 -0.07 -0.04 2.40 2.33 2jneA14 GLN 7 HG3 -0.04 -0.06 -0.08 -0.04 2.39 2.17 2jneA14 GLN 7 HE21 -0.09 -0.04 -0.01 -0.04 6.97 6.78 2jneA14 GLN 7 HE22 -0.12 0.03 0.00 -0.04 7.69 7.56 2jneA14 CYS 8 H 0.00 -0.03 -0.20 -0.55 8.50 7.73 2jneA14 CYS 8 HA 0.01 0.29 0.90 -0.75 4.58 5.04 2jneA14 CYS 8 HB2 0.02 0.06 0.04 -0.04 2.97 3.05 2jneA14 CYS 8 HB3 0.01 0.08 -0.09 -0.04 2.97 2.93 2jneA14 GLN 9 H 0.01 0.28 -0.25 -0.55 8.47 7.96 2jneA14 GLN 9 HA 0.03 -0.11 0.39 -0.75 4.36 3.92 2jneA14 GLN 9 HB2 -0.02 0.00 0.11 -0.04 2.15 2.20 2jneA14 GLN 9 HB3 -0.08 0.01 -0.02 -0.04 2.02 1.89 2jneA14 GLN 9 HG2 -0.02 0.10 -0.06 -0.04 2.40 2.39 2jneA14 GLN 9 HG3 -0.05 -0.01 -0.01 -0.04 2.39 2.28 2jneA14 GLN 9 HE21 -0.06 0.01 -0.04 -0.04 6.97 6.84 2jneA14 GLN 9 HE22 -0.07 -0.05 -0.09 -0.04 7.69 7.44 2jneA14 HIS 10 H 0.13 -0.10 0.13 -0.55 8.41 8.02 2jneA14 HIS 10 HA 0.03 0.10 0.33 -0.75 4.63 4.33 2jneA14 HIS 10 HB2 0.02 0.20 -0.04 -0.04 3.26 3.40 2jneA14 HIS 10 HB3 0.03 -0.21 0.18 -0.04 3.20 3.15 2jneA14 HIS 10 HD2 0.01 0.06 0.03 -0.04 6.97 7.02 2jneA14 HIS 10 HE1 0.02 0.02 -0.04 -0.04 7.75 7.70 2jneA14 VAL 11 H 0.23 0.18 0.18 -0.55 8.24 8.28 2jneA14 VAL 11 HA 0.12 0.35 0.59 -0.75 4.13 4.43 2jneA14 VAL 11 HB 0.15 0.16 -0.14 -0.04 2.12 2.25 2jneA14 VAL 11 HG13 0.23 -0.05 -0.18 -0.04 0.97 0.92 2jneA14 VAL 11 HG23 0.03 0.04 0.06 -0.04 0.95 1.03 2jneA14 LEU 12 H 0.02 0.74 0.22 -0.55 8.37 8.81 2jneA14 LEU 12 HA 0.03 0.04 0.74 -0.75 4.35 4.41 2jneA14 LEU 12 HB2 -0.00 0.00 -0.10 -0.04 1.64 1.50 2jneA14 LEU 12 HB3 0.01 0.02 -0.19 -0.04 1.64 1.44 2jneA14 LEU 12 HG 0.04 -0.10 -0.58 -0.04 1.64 0.96 2jneA14 LEU 12 HD13 0.01 -0.00 -0.21 -0.04 0.93 0.69 2jneA14 LEU 12 HD23 0.02 0.00 -0.24 -0.04 0.89 0.63 2jneA14 ASP 13 H 0.02 0.51 0.17 -0.55 8.40 8.56 2jneA14 ASP 13 HA 0.00 0.17 0.87 -0.75 4.63 4.92 2jneA14 ASP 13 HB2 0.02 -0.08 0.14 -0.04 2.71 2.74 2jneA14 ASP 13 HB3 0.02 0.08 0.20 -0.04 2.70 2.96 2jneA14 GLN 14 H -0.01 0.21 0.13 -0.55 8.47 8.25 2jneA14 GLN 14 HA -0.03 0.19 1.00 -0.75 4.36 4.77 2jneA14 GLN 14 HB2 -0.05 0.01 -0.11 -0.04 2.15 1.95 2jneA14 GLN 14 HB3 -0.05 0.01 0.17 -0.04 2.02 2.11 2jneA14 GLN 14 HG2 -0.10 -0.02 -0.07 -0.04 2.40 2.16 2jneA14 GLN 14 HG3 -0.10 0.05 -0.19 -0.04 2.39 2.10 2jneA14 GLN 14 HE21 -0.23 -0.04 -0.11 -0.04 6.97 6.55 2jneA14 GLN 14 HE22 -0.25 -0.01 -0.10 -0.04 7.69 7.30 2jneA14 ASP 15 H -0.01 0.13 0.19 -0.55 8.40 8.16 2jneA14 ASP 15 HA -0.02 0.23 0.92 -0.75 4.63 5.01 2jneA14 ASP 15 HB2 0.01 0.01 0.07 -0.04 2.71 2.76 2jneA14 ASP 15 HB3 0.01 0.01 -0.02 -0.04 2.70 2.65 2jneA14 ASN 16 H -0.02 0.03 0.24 -0.55 8.53 8.23 2jneA14 ASN 16 HA -0.05 0.26 0.76 -0.75 4.76 4.98 2jneA14 ASN 16 HB2 0.03 0.02 0.08 -0.04 2.88 2.97 2jneA14 ASN 16 HB3 -0.11 -0.15 0.20 -0.04 2.79 2.68 2jneA14 ASN 16 HD21 0.04 -0.09 -0.19 -0.04 7.03 6.76 2jneA14 ASN 16 HD22 0.04 0.04 -0.09 -0.04 7.74 7.69 2jneA14 GLY 17 H -0.19 0.18 0.10 -0.55 8.43 7.97 2jneA14 GLY 17 HA2 -0.35 0.17 0.58 -0.51 4.01 3.90 2jneA14 GLY 17 HA3 -0.12 0.09 0.41 -0.51 4.01 3.88 2jneA14 HIS 18 H -0.08 0.15 -1.03 -0.55 8.41 6.90 2jneA14 HIS 18 HA 0.04 -0.02 0.98 -0.75 4.63 4.88 2jneA14 HIS 18 HB2 0.04 -0.07 0.06 -0.04 3.26 3.25 2jneA14 HIS 18 HB3 0.06 0.12 0.01 -0.04 3.20 3.35 2jneA14 HIS 18 HD2 0.04 -0.01 -0.05 -0.04 6.97 6.91 2jneA14 HIS 18 HE1 0.09 0.02 -0.04 -0.04 7.75 7.77 2jneA14 ALA 19 H 0.10 0.26 -0.02 -0.55 8.40 8.20 2jneA14 ALA 19 HA 0.03 0.32 0.72 -0.75 4.34 4.65 2jneA14 ALA 19 HB3 0.02 -0.03 -0.06 -0.04 1.41 1.30 2jneA14 ARG 20 H 0.05 0.39 0.30 -0.55 8.46 8.65 2jneA14 ARG 20 HA 0.08 0.18 1.07 -0.75 4.34 4.92 2jneA14 ARG 20 HB2 0.05 -0.01 0.13 -0.04 1.90 2.03 2jneA14 ARG 20 HB3 0.05 0.05 -0.05 -0.04 1.80 1.80 2jneA14 ARG 20 HG2 0.09 0.02 -0.00 -0.04 1.67 1.74 2jneA14 ARG 20 HG3 0.09 -0.01 -0.18 -0.04 1.67 1.52 2jneA14 ARG 20 HD2 0.05 -0.02 -0.03 -0.04 3.22 3.17 2jneA14 ARG 20 HD3 0.03 0.02 -0.05 -0.04 3.22 3.19 2jneA14 CYS 21 H 0.05 0.71 0.31 -0.55 8.50 9.02 2jneA14 CYS 21 HA 0.03 0.17 0.69 -0.75 4.58 4.72 2jneA14 CYS 21 HB2 0.02 -0.26 0.38 -0.04 2.97 3.07 2jneA14 CYS 21 HB3 0.00 -0.08 0.20 -0.04 2.97 3.05 2jneA14 ARG 22 H 0.02 0.23 0.21 -0.55 8.46 8.37 2jneA14 ARG 22 HA 0.00 0.15 0.56 -0.75 4.34 4.30 2jneA14 ARG 22 HB2 0.01 0.00 0.14 -0.04 1.90 2.02 2jneA14 ARG 22 HB3 0.01 0.02 0.18 -0.04 1.80 1.97 2jneA14 ARG 22 HG2 0.01 0.01 0.03 -0.04 1.67 1.68 2jneA14 ARG 22 HG3 0.01 -0.01 0.05 -0.04 1.67 1.68 2jneA14 ARG 22 HD2 0.01 -0.00 0.09 -0.04 3.22 3.27 2jneA14 ARG 22 HD3 -0.00 0.04 -0.00 -0.04 3.22 3.21 2jneA14 SER 23 H -0.04 0.31 -0.87 -0.55 8.46 7.32 2jneA14 SER 23 HA -0.11 0.13 0.44 -0.75 4.49 4.20 2jneA14 SER 23 HB2 -0.68 0.04 0.00 -0.04 3.95 3.27 2jneA14 SER 23 HB3 -0.19 0.22 0.03 -0.04 3.93 3.95 2jneA14 CYS 24 H -0.13 0.12 0.08 -0.55 8.50 8.02 2jneA14 CYS 24 HA -0.08 0.16 0.32 -0.75 4.58 4.22 2jneA14 CYS 24 HB2 -0.01 -0.01 0.01 -0.04 2.97 2.93 2jneA14 CYS 24 HB3 -0.03 0.09 0.05 -0.04 2.97 3.05 2jneA14 GLY 25 H -0.02 -0.03 -0.22 -0.55 8.43 7.62 2jneA14 GLY 25 HA2 0.02 0.09 0.29 -0.51 4.01 3.90 2jneA14 GLY 25 HA3 0.01 0.15 0.42 -0.51 4.01 4.08 2jneA14 GLU 26 H 0.03 -0.07 0.02 -0.55 8.60 8.04 2jneA14 GLU 26 HA 0.10 0.25 0.88 -0.75 4.29 4.77 2jneA14 GLU 26 HB2 -0.01 0.09 -0.01 -0.04 2.09 2.12 2jneA14 GLU 26 HB3 0.01 -0.08 0.02 -0.04 1.99 1.89 2jneA14 GLU 26 HG2 -0.05 -0.00 -0.51 -0.04 2.34 1.74 2jneA14 GLU 26 HG3 -0.14 0.08 -0.06 -0.04 2.34 2.18 2jneA14 PHE 27 H -0.06 0.22 0.16 -0.55 8.34 8.11 2jneA14 PHE 27 HA 0.01 0.14 1.06 -0.75 4.62 5.08 2jneA14 PHE 27 HB2 -0.01 0.03 -0.02 -0.04 3.15 3.10 2jneA14 PHE 27 HB3 -0.01 0.02 -0.05 -0.04 3.06 2.98 2jneA14 PHE 27 HD2 -0.01 0.00 -0.03 -0.04 7.28 7.21 2jneA14 PHE 27 HE2 -0.00 0.01 0.02 -0.04 7.38 7.37 2jneA14 PHE 27 HZ -0.00 0.01 0.02 -0.04 7.32 7.31 2jneA14 ILE 28 H 0.08 0.54 0.24 -0.55 8.25 8.56 2jneA14 ILE 28 HA -0.06 0.20 0.81 -0.75 4.18 4.37 2jneA14 ILE 28 HB 0.02 0.04 0.07 -0.04 1.89 1.98 2jneA14 ILE 28 HG12 -0.11 0.09 -0.09 -0.04 1.49 1.34 2jneA14 ILE 28 HG13 -0.06 -0.11 -0.48 -0.04 1.21 0.53 2jneA14 ILE 28 HG23 0.00 0.03 -0.02 -0.04 0.93 0.90 2jneA14 ILE 28 HD13 -0.02 -0.03 -0.07 -0.04 0.88 0.72 2jneA14 GLU 29 H 0.06 0.37 0.19 -0.55 8.60 8.68 2jneA14 GLU 29 HA 0.23 0.04 1.11 -0.75 4.29 4.92 2jneA14 GLU 29 HB2 0.36 0.07 0.06 -0.04 2.09 2.54 2jneA14 GLU 29 HB3 0.13 -0.00 -0.03 -0.04 1.99 2.05 2jneA14 GLU 29 HG2 0.09 0.07 0.08 -0.04 2.34 2.54 2jneA14 GLU 29 HG3 0.12 -0.05 -0.07 -0.04 2.34 2.30 2jneA14 MET 30 H 0.18 0.67 0.35 -0.55 8.47 9.12 2jneA14 MET 30 HA 0.12 0.25 1.03 -0.75 4.52 5.16 2jneA14 MET 30 HB2 0.05 0.02 0.07 -0.04 2.15 2.24 2jneA14 MET 30 HB3 0.18 0.00 -0.15 -0.04 2.03 2.02 2jneA14 MET 30 HG2 0.04 0.03 -0.27 -0.04 2.63 2.38 2jneA14 MET 30 HG3 0.03 -0.17 -0.35 -0.04 2.56 2.03 2jneA14 MET 30 HE3 -0.02 0.00 -0.14 -0.04 2.10 1.90 2jneA14 LYS 31 H 0.12 0.63 0.24 -0.55 8.42 8.86 2jneA14 LYS 31 HA 0.12 0.01 0.35 -0.75 4.32 4.05 2jneA14 LYS 31 HB2 0.08 0.00 0.06 -0.04 1.87 1.97 2jneA14 LYS 31 HB3 0.05 -0.04 0.13 -0.04 1.79 1.89 2jneA14 LYS 31 HG2 0.04 0.03 -0.27 -0.04 1.46 1.22 2jneA14 LYS 31 HG3 0.07 -0.02 -0.02 -0.04 1.46 1.45 2jneA14 LYS 31 HD2 0.05 -0.02 -0.04 -0.04 1.69 1.64 2jneA14 LYS 31 HD3 0.04 0.02 -0.08 -0.04 1.68 1.62 2jneA14 LYS 31 HE2 0.05 0.02 -0.06 -0.04 2.99 2.96 2jneA14 LYS 31 HE3 0.06 -0.02 -0.02 -0.04 2.99 2.96 2jneA14 ALA 32 H 0.07 0.12 0.21 -0.55 8.40 8.27 2jneA14 ALA 32 HA -0.59 0.14 0.46 -0.75 4.34 3.59 2jneA14 ALA 32 HB3 -0.07 -0.00 0.12 -0.04 1.41 1.42 2jneA14 LEU 33 H -0.27 0.78 0.32 -0.55 8.37 8.66 2jneA14 LEU 33 HA -0.04 0.14 0.70 -0.75 4.35 4.40 2jneA14 LEU 33 HB2 -0.05 0.07 -0.04 -0.04 1.64 1.58 2jneA14 LEU 33 HB3 0.01 -0.10 -0.25 -0.04 1.64 1.26 2jneA14 LEU 33 HG -0.01 0.05 -0.32 -0.04 1.64 1.31 2jneA14 LEU 33 HD13 0.04 0.02 -0.06 -0.04 0.93 0.90 2jneA14 LEU 33 HD23 0.04 0.04 -0.41 -0.04 0.89 0.51 2jneA14 CYS 34 H -0.03 0.59 0.07 -0.55 8.50 8.58 2jneA14 CYS 34 HA -0.09 0.22 0.85 -0.75 4.58 4.80 2jneA14 CYS 34 HB2 -0.02 0.07 -0.00 -0.04 2.97 2.98 2jneA14 CYS 34 HB3 -0.01 -0.08 0.12 -0.04 2.97 2.96 2jneA14 PRO 35 HA -0.04 0.08 0.19 -0.51 4.44 4.15 2jneA14 PRO 35 HB2 -0.06 0.04 -0.02 -0.04 2.28 2.20 2jneA14 PRO 35 HB3 -0.06 0.06 0.09 -0.04 2.02 2.07 2jneA14 PRO 35 HG2 -0.10 -0.03 0.07 -0.04 2.03 1.93 2jneA14 PRO 35 HG3 -0.08 0.32 0.13 -0.04 2.03 2.35 2jneA14 PRO 35 HD2 -0.10 0.04 0.24 -0.04 3.68 3.82 2jneA14 PRO 35 HD3 -0.12 0.14 0.34 -0.04 3.65 3.97 2jneA14 ASP 36 H -0.11 0.03 -0.53 -0.55 8.40 7.24 2jneA14 ASP 36 HA -0.09 0.20 0.60 -0.75 4.63 4.59 2jneA14 ASP 36 HB2 -0.22 0.04 0.06 -0.04 2.71 2.55 2jneA14 ASP 36 HB3 -0.22 0.01 0.00 -0.04 2.70 2.46 2jneA14 CYS 37 H -0.07 0.30 -0.05 -0.55 8.50 8.14 2jneA14 CYS 37 HA -0.17 0.25 0.84 -0.75 4.58 4.75 2jneA14 CYS 37 HB2 -0.20 0.01 0.11 -0.04 2.97 2.85 2jneA14 CYS 37 HB3 -0.19 0.10 -0.11 -0.04 2.97 2.72 2jneA14 HIS 38 H -0.01 0.36 0.12 -0.55 8.41 8.33 2jneA14 HIS 38 HA -0.03 0.00 0.20 -0.75 4.63 4.04 2jneA14 HIS 38 HB2 -0.01 -0.04 0.10 -0.04 3.26 3.27 2jneA14 HIS 38 HB3 -0.02 0.01 -0.12 -0.04 3.20 3.02 2jneA14 HIS 38 HD2 0.01 -0.07 -0.10 -0.04 6.97 6.76 2jneA14 HIS 38 HE1 -0.00 -0.04 -0.05 -0.04 7.75 7.61 2jneA14 GLN 39 H -0.08 -0.07 -0.78 -0.55 8.47 7.00 2jneA14 GLN 39 HA 0.04 0.21 0.74 -0.75 4.36 4.59 2jneA14 GLN 39 HB2 0.03 -0.12 -0.02 -0.04 2.15 2.00 2jneA14 GLN 39 HB3 0.02 0.06 0.04 -0.04 2.02 2.10 2jneA14 GLN 39 HG2 -0.07 0.02 -0.01 -0.04 2.40 2.30 2jneA14 GLN 39 HG3 -0.18 0.22 -0.01 -0.04 2.39 2.37 2jneA14 GLN 39 HE21 0.02 0.03 0.02 -0.04 6.97 6.99 2jneA14 GLN 39 HE22 -0.00 -0.01 0.03 -0.04 7.69 7.66 2jneA14 PRO 40 HA 0.03 0.17 0.45 -0.51 4.44 4.58 2jneA14 PRO 40 HB2 0.04 -0.02 0.04 -0.04 2.28 2.30 2jneA14 PRO 40 HB3 0.05 0.04 0.07 -0.04 2.02 2.14 2jneA14 PRO 40 HG2 0.05 0.02 0.09 -0.04 2.03 2.13 2jneA14 PRO 40 HG3 0.05 0.05 0.07 -0.04 2.03 2.16 2jneA14 PRO 40 HD2 0.04 0.07 0.20 -0.04 3.68 3.95 2jneA14 PRO 40 HD3 0.06 0.21 0.26 -0.04 3.65 4.15 2jneA14 LEU 41 H 0.03 0.47 0.27 -0.55 8.37 8.59 2jneA14 LEU 41 HA 0.05 0.08 0.51 -0.75 4.35 4.23 2jneA14 LEU 41 HB2 0.18 0.03 -0.01 -0.04 1.64 1.80 2jneA14 LEU 41 HB3 0.21 -0.10 -0.22 -0.04 1.64 1.49 2jneA14 LEU 41 HG -0.03 -0.01 -0.31 -0.04 1.64 1.25 2jneA14 LEU 41 HD13 -0.11 0.00 -0.24 -0.04 0.93 0.53 2jneA14 LEU 41 HD23 0.00 -0.02 -0.29 -0.04 0.89 0.54 2jneA14 GLN 42 H 0.09 0.65 0.34 -0.55 8.47 9.00 2jneA14 GLN 42 HA 0.07 0.06 0.51 -0.75 4.36 4.25 2jneA14 GLN 42 HB2 0.14 0.03 0.16 -0.04 2.15 2.44 2jneA14 GLN 42 HB3 0.28 -0.08 0.25 -0.04 2.02 2.43 2jneA14 GLN 42 HG2 0.13 -0.03 -0.05 -0.04 2.40 2.41 2jneA14 GLN 42 HG3 0.07 -0.03 -0.35 -0.04 2.39 2.05 2jneA14 GLN 42 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 2jneA14 GLN 42 HE22 0.02 0.01 -0.11 -0.04 7.69 7.56 2jneA14 VAL 43 H 0.03 0.20 0.25 -0.55 8.24 8.17 2jneA14 VAL 43 HA -0.18 0.16 0.63 -0.75 4.13 3.99 2jneA14 VAL 43 HB -0.02 -0.03 0.23 -0.04 2.12 2.27 2jneA14 VAL 43 HG13 -0.14 -0.02 -0.13 -0.04 0.97 0.64 2jneA14 VAL 43 HG23 0.03 0.04 0.07 -0.04 0.95 1.05 2jneA14 LEU 44 H -0.10 0.83 0.38 -0.55 8.37 8.95 2jneA14 LEU 44 HA -0.04 0.10 0.60 -0.75 4.35 4.26 2jneA14 LEU 44 HB2 -0.05 -0.20 0.26 -0.04 1.64 1.62 2jneA14 LEU 44 HB3 -0.05 0.02 0.04 -0.04 1.64 1.60 2jneA14 LEU 44 HG 0.04 0.18 -0.02 -0.04 1.64 1.79 2jneA14 LEU 44 HD13 -0.07 -0.03 -0.09 -0.04 0.93 0.70 2jneA14 LEU 44 HD23 -0.07 0.00 -0.12 -0.04 0.89 0.66 2jneA14 LYS 45 H -0.04 0.43 0.16 -0.55 8.42 8.41 2jneA14 LYS 45 HA -0.05 0.18 0.87 -0.75 4.32 4.56 2jneA14 LYS 45 HB2 -0.03 0.03 0.06 -0.04 1.87 1.89 2jneA14 LYS 45 HB3 -0.02 0.04 0.26 -0.04 1.79 2.03 2jneA14 LYS 45 HG2 -0.01 -0.08 -0.03 -0.04 1.46 1.30 2jneA14 LYS 45 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.43 2jneA14 LYS 45 HD2 -0.00 0.02 0.03 -0.04 1.69 1.69 2jneA14 LYS 45 HD3 -0.00 0.03 0.05 -0.04 1.68 1.71 2jneA14 LYS 45 HE2 0.01 0.03 0.01 -0.04 2.99 2.99 2jneA14 LYS 45 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 2jneA14 ALA 46 H -0.03 0.74 0.19 -0.55 8.40 8.75 2jneA14 ALA 46 HA -0.02 0.19 0.65 -0.75 4.34 4.40 2jneA14 ALA 46 HB3 -0.03 -0.01 0.01 -0.04 1.41 1.35 2jneA14 CYS 47 H -0.02 0.07 -0.39 -0.55 8.50 7.61 2jneA14 CYS 47 HA -0.01 -0.03 0.34 -0.75 4.58 4.13 2jneA14 CYS 47 HB2 -0.01 0.27 0.19 -0.04 2.97 3.39 2jneA14 CYS 47 HB3 -0.01 -0.01 0.11 -0.04 2.97 3.03 2jneA14 GLY 48 H -0.01 0.11 0.02 -0.55 8.43 8.01 2jneA14 GLY 48 HA2 -0.00 0.01 0.33 -0.51 4.01 3.84 2jneA14 GLY 48 HA3 -0.00 0.26 0.77 -0.51 4.01 4.53 2jneA14 ALA 49 H -0.01 0.09 -0.65 -0.55 8.40 7.28 2jneA14 ALA 49 HA -0.01 0.21 0.90 -0.75 4.34 4.68 2jneA14 ALA 49 HB3 -0.01 0.02 -0.08 -0.04 1.41 1.30 2jneA14 VAL 50 H -0.01 0.24 0.08 -0.55 8.24 7.99 2jneA14 VAL 50 HA -0.08 0.45 0.92 -0.75 4.13 4.66 2jneA14 VAL 50 HB -0.04 -0.01 0.08 -0.04 2.12 2.12 2jneA14 VAL 50 HG13 -0.24 -0.01 -0.20 -0.04 0.97 0.48 2jneA14 VAL 50 HG23 -0.03 -0.02 -0.24 -0.04 0.95 0.61 2jneA14 ASP 51 H -0.11 0.42 0.22 -0.55 8.40 8.39 2jneA14 ASP 51 HA 0.01 0.20 0.92 -0.75 4.63 5.00 2jneA14 ASP 51 HB2 -0.00 -0.01 0.03 -0.04 2.71 2.69 2jneA14 ASP 51 HB3 0.07 0.00 -0.02 -0.04 2.70 2.71 2jneA14 TYR 52 H 0.22 0.21 0.10 -0.55 8.29 8.28 2jneA14 TYR 52 HA 0.07 0.27 0.87 -0.75 4.56 5.01 2jneA14 TYR 52 HB2 0.02 0.27 0.19 -0.04 3.06 3.50 2jneA14 TYR 52 HB3 0.01 -0.01 -0.08 -0.04 2.98 2.85 2jneA14 TYR 52 HD2 0.02 0.02 -0.08 -0.04 7.15 7.08 2jneA14 TYR 52 HE2 0.05 0.00 -0.05 -0.04 6.85 6.82 2jneA14 PHE 53 H 0.21 0.74 0.18 -0.55 8.34 8.91 2jneA14 PHE 53 HA 0.06 0.17 0.82 -0.75 4.62 4.91 2jneA14 PHE 53 HB2 0.01 -0.01 -0.10 -0.04 3.15 3.00 2jneA14 PHE 53 HB3 0.01 0.04 0.10 -0.04 3.06 3.16 2jneA14 PHE 53 HD2 0.01 -0.01 -0.21 -0.04 7.28 7.02 2jneA14 PHE 53 HE2 -0.01 -0.01 -0.07 -0.04 7.38 7.25 2jneA14 PHE 53 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.21 2jneA14 CYS 54 H -0.50 0.83 0.20 -0.55 8.50 8.48 2jneA14 CYS 54 HA -0.20 0.18 0.94 -0.75 4.58 4.75 2jneA14 CYS 54 HB2 -0.04 0.02 -0.09 -0.04 2.97 2.81 2jneA14 CYS 54 HB3 -0.08 0.04 0.05 -0.04 2.97 2.94 2jneA14 GLN 55 H -0.29 0.27 0.01 -0.55 8.47 7.92 2jneA14 GLN 55 HA -0.35 -0.04 0.70 -0.75 4.36 3.91 2jneA14 GLN 55 HB2 0.13 0.01 0.09 -0.04 2.15 2.34 2jneA14 GLN 55 HB3 -0.12 0.07 0.21 -0.04 2.02 2.14 2jneA14 GLN 55 HG2 -0.13 0.03 -0.10 -0.04 2.40 2.16 2jneA14 GLN 55 HG3 0.06 -0.04 0.03 -0.04 2.39 2.39 2jneA14 GLN 55 HE21 0.02 0.02 -0.00 -0.04 6.97 6.97 2jneA14 GLN 55 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.66 2jneA14 HIS 56 H -0.25 -0.07 0.35 -0.55 8.41 7.90 2jneA14 HIS 56 HA -0.23 0.11 0.34 -0.75 4.63 4.10 2jneA14 HIS 56 HB2 -0.35 -0.09 -0.52 -0.04 3.26 2.26 2jneA14 HIS 56 HB3 -0.88 0.03 0.05 -0.04 3.20 2.36 2jneA14 HIS 56 HD2 -0.09 -0.08 -0.07 -0.04 6.97 6.69 2jneA14 HIS 56 HE1 -0.06 -0.02 0.03 -0.04 7.75 7.66 2jneA14 GLY 57 H -0.15 -0.04 0.25 -0.55 8.43 7.94 2jneA14 GLY 57 HA2 -0.04 0.01 0.37 -0.51 4.01 3.84 2jneA14 GLY 57 HA3 -0.08 0.17 0.56 -0.51 4.01 4.15 2jneA14 HIS 58 H -0.18 0.01 -0.02 -0.55 8.41 7.67 2jneA14 HIS 58 HA -0.03 0.26 0.87 -0.75 4.63 4.97 2jneA14 HIS 58 HB2 -0.11 0.01 -0.04 -0.04 3.26 3.08 2jneA14 HIS 58 HB3 -0.06 -0.01 -0.03 -0.04 3.20 3.05 2jneA14 HIS 58 HD2 -0.03 0.14 -0.25 -0.04 6.97 6.78 2jneA14 HIS 58 HE1 -0.21 0.01 -0.14 -0.04 7.75 7.37 2jneA14 GLY 59 H -0.14 -0.04 0.17 -0.55 8.43 7.87 2jneA14 GLY 59 HA2 0.16 -0.01 0.30 -0.51 4.01 3.95 2jneA14 GLY 59 HA3 0.09 0.15 0.45 -0.51 4.01 4.19 2jneA14 LEU 60 H 0.14 0.13 0.18 -0.55 8.37 8.28 2jneA14 LEU 60 HA 0.18 0.19 0.83 -0.75 4.35 4.80 2jneA14 LEU 60 HB2 0.12 -0.01 0.14 -0.04 1.64 1.84 2jneA14 LEU 60 HB3 0.13 0.02 -0.06 -0.04 1.64 1.68 2jneA14 LEU 60 HG 0.24 0.01 -0.18 -0.04 1.64 1.67 2jneA14 LEU 60 HD13 0.25 -0.03 -0.07 -0.04 0.93 1.03 2jneA14 LEU 60 HD23 0.07 0.00 -0.05 -0.04 0.89 0.87 2jneA14 ILE 61 H 0.11 0.78 0.33 -0.55 8.25 8.93 2jneA14 ILE 61 HA 0.02 0.13 0.81 -0.75 4.18 4.39 2jneA14 ILE 61 HB 0.00 -0.04 -0.01 -0.04 1.89 1.81 2jneA14 ILE 61 HG12 0.00 0.02 -0.19 -0.04 1.49 1.28 2jneA14 ILE 61 HG13 -0.03 -0.07 -0.11 -0.04 1.21 0.96 2jneA14 ILE 61 HG23 -0.07 0.05 -0.21 -0.04 0.93 0.65 2jneA14 ILE 61 HD13 -0.03 0.03 -0.20 -0.04 0.88 0.65 2jneA14 SER 62 H 0.01 0.19 0.13 -0.55 8.46 8.24 2jneA14 SER 62 HA 0.07 0.08 0.51 -0.75 4.49 4.39 2jneA14 SER 62 HB2 0.01 -0.00 0.08 -0.04 3.95 3.99 2jneA14 SER 62 HB3 0.03 -0.03 0.09 -0.04 3.93 3.98 2jneA14 LYS 63 H 0.06 0.17 0.20 -0.55 8.42 8.29 2jneA14 LYS 63 HA -0.28 0.13 0.21 -0.75 4.32 3.63 2jneA14 LYS 63 HB2 0.14 0.03 0.14 -0.04 1.87 2.14 2jneA14 LYS 63 HB3 0.07 0.00 0.08 -0.04 1.79 1.90 2jneA14 LYS 63 HG2 0.13 0.04 -0.07 -0.04 1.46 1.51 2jneA14 LYS 63 HG3 -0.12 0.00 0.03 -0.04 1.46 1.32 2jneA14 LYS 63 HD2 0.14 -0.02 -0.04 -0.04 1.69 1.74 2jneA14 LYS 63 HD3 0.24 0.01 -0.00 -0.04 1.68 1.88 2jneA14 LYS 63 HE2 0.07 -0.03 -0.02 -0.04 2.99 2.97 2jneA14 LYS 63 HE3 0.03 0.02 -0.10 -0.04 2.99 2.90 2jneA14 LYS 64 H 0.02 0.03 -0.22 -0.55 8.42 7.70 2jneA14 LYS 64 HA 0.07 0.17 0.47 -0.75 4.32 4.27 2jneA14 LYS 64 HB2 0.02 -0.03 0.06 -0.04 1.87 1.89 2jneA14 LYS 64 HB3 0.01 -0.01 -0.01 -0.04 1.79 1.74 2jneA14 LYS 64 HG2 0.01 0.04 0.03 -0.04 1.46 1.50 2jneA14 LYS 64 HG3 0.02 0.03 0.08 -0.04 1.46 1.54 2jneA14 LYS 64 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 2jneA14 LYS 64 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 2jneA14 LYS 64 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2jneA14 LYS 64 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 2jneA14 ARG 65 H -0.02 0.26 -0.57 -0.55 8.46 7.58 2jneA14 ARG 65 HA -0.02 0.18 0.71 -0.75 4.34 4.46 2jneA14 ARG 65 HB2 -0.04 0.05 0.03 -0.04 1.90 1.90 2jneA14 ARG 65 HB3 -0.04 -0.01 0.11 -0.04 1.80 1.82 2jneA14 ARG 65 HG2 -0.01 0.07 -0.09 -0.04 1.67 1.60 2jneA14 ARG 65 HG3 -0.01 -0.14 -0.12 -0.04 1.67 1.36 2jneA14 ARG 65 HD2 -0.01 -0.10 0.05 -0.04 3.22 3.13 2jneA14 ARG 65 HD3 -0.02 0.04 0.02 -0.04 3.22 3.22 2jneA14 VAL 66 H -0.08 0.17 -0.42 -0.55 8.24 7.35 2jneA14 VAL 66 HA -0.25 0.03 0.49 -0.75 4.13 3.65 2jneA14 VAL 66 HB -0.62 0.13 0.05 -0.04 2.12 1.64 2jneA14 VAL 66 HG13 -0.87 0.01 -0.23 -0.04 0.97 -0.15 2jneA14 VAL 66 HG23 -0.50 -0.01 -0.14 -0.04 0.95 0.26 2jneA14 GLU 67 H -0.25 0.52 0.26 -0.55 8.60 8.57 2jneA14 GLU 67 HA -0.08 0.12 0.67 -0.75 4.29 4.24 2jneA14 GLU 67 HB2 -0.08 -0.01 0.03 -0.04 2.09 1.99 2jneA14 GLU 67 HB3 -0.10 -0.06 -0.07 -0.04 1.99 1.71 2jneA14 GLU 67 HG2 -0.03 -0.04 -0.29 -0.04 2.34 1.95 2jneA14 GLU 67 HG3 -0.02 0.04 -0.09 -0.04 2.34 2.23 2jneA14 PHE 68 H 0.10 0.26 0.08 -0.55 8.34 8.24 2jneA14 PHE 68 HA -0.02 0.36 0.71 -0.75 4.62 4.93 2jneA14 PHE 68 HB2 -0.03 -0.00 0.09 -0.04 3.15 3.16 2jneA14 PHE 68 HB3 -0.02 -0.05 -0.15 -0.04 3.06 2.80 2jneA14 PHE 68 HD2 -0.05 0.13 -0.19 -0.04 7.28 7.13 2jneA14 PHE 68 HE2 -0.10 0.09 0.00 -0.04 7.38 7.34 2jneA14 PHE 68 HZ -0.20 -0.07 -0.04 -0.04 7.32 6.98 2jneA14 VAL 69 H 0.06 0.49 0.19 -0.55 8.24 8.44 2jneA14 VAL 69 HA 0.05 0.18 0.86 -0.75 4.13 4.48 2jneA14 VAL 69 HB 0.02 0.01 0.00 -0.04 2.12 2.11 2jneA14 VAL 69 HG13 0.01 0.02 -0.15 -0.04 0.97 0.81 2jneA14 VAL 69 HG23 0.03 0.03 -0.04 -0.04 0.95 0.93 2jneA14 LEU 70 H 0.03 0.17 0.12 -0.55 8.37 8.14 2jneA14 LEU 70 HA 0.05 0.12 0.58 -0.75 4.35 4.35 2jneA14 LEU 70 HB2 0.02 0.02 0.11 -0.04 1.64 1.76 2jneA14 LEU 70 HB3 0.02 -0.00 0.20 -0.04 1.64 1.81 2jneA14 LEU 70 HG 0.01 -0.00 -0.08 -0.04 1.64 1.53 2jneA14 LEU 70 HD13 0.02 0.01 -0.07 -0.04 0.93 0.86 2jneA14 LEU 70 HD23 0.01 -0.00 0.01 -0.04 0.89 0.86 2jneA14 ALA 71 H 0.05 0.58 0.36 -0.55 8.40 8.84 2jneA14 ALA 71 HA 0.02 0.19 0.53 -0.75 4.34 4.33 2jneA14 ALA 71 HB3 0.06 0.01 0.06 -0.04 1.41 1.49