============================================================================= 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 68.073 -0.515 11.352 -99.200 -91.000 HIS 10 0.900 67.722 6.897 15.895 -99.200 -91.000 HIS 18 0.900 49.966 6.200 5.607 -99.200 -91.000 PHE 27 1.000 54.454 12.643 9.409 -99.200 -91.000 HIS 38 0.900 61.112 -2.076 -10.446 -99.200 -91.000 TYR 52 0.840 48.316 -0.965 -2.470 -99.200 -91.000 PHE 53 1.000 43.318 -2.930 -12.072 -99.200 -91.000 HIS 56 0.900 51.531 -0.859 -18.168 -99.200 -91.000 HIS 58 0.900 51.405 -6.551 -15.354 -99.200 -91.000 PHE 68 1.000 54.407 -1.672 0.286 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jneA10 MET 1 H 0.02 0.00 -0.02 -0.55 8.47 7.92 2jneA10 MET 1 HA 0.02 -0.10 0.22 -0.75 4.52 3.90 2jneA10 MET 1 HB2 0.00 -0.02 0.04 -0.04 2.15 2.13 2jneA10 MET 1 HB3 0.01 -0.02 0.06 -0.04 2.03 2.04 2jneA10 MET 1 HG2 -0.01 0.05 -0.36 -0.04 2.63 2.26 2jneA10 MET 1 HG3 -0.02 -0.02 -0.04 -0.04 2.56 2.45 2jneA10 MET 1 HE3 -0.06 -0.00 -0.05 -0.04 2.10 1.95 2jneA10 GLU 2 H 0.06 0.10 0.09 -0.55 8.60 8.31 2jneA10 GLU 2 HA 0.06 0.16 0.80 -0.75 4.29 4.55 2jneA10 GLU 2 HB2 0.14 -0.02 0.10 -0.04 2.09 2.27 2jneA10 GLU 2 HB3 0.09 0.02 0.10 -0.04 1.99 2.15 2jneA10 GLU 2 HG2 0.04 -0.01 0.02 -0.04 2.34 2.36 2jneA10 GLU 2 HG3 0.04 0.06 -0.02 -0.04 2.34 2.39 2jneA10 LEU 3 H 0.07 0.23 0.27 -0.55 8.37 8.40 2jneA10 LEU 3 HA 0.05 0.13 0.57 -0.75 4.35 4.35 2jneA10 LEU 3 HB2 0.05 -0.02 0.07 -0.04 1.64 1.70 2jneA10 LEU 3 HB3 0.05 0.05 0.01 -0.04 1.64 1.71 2jneA10 LEU 3 HG 0.02 0.04 -0.02 -0.04 1.64 1.64 2jneA10 LEU 3 HD13 0.03 -0.01 0.09 -0.04 0.93 0.99 2jneA10 LEU 3 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.81 2jneA10 HIS 4 H 0.10 0.19 0.15 -0.55 8.41 8.31 2jneA10 HIS 4 HA 0.02 0.41 0.99 -0.75 4.63 5.29 2jneA10 HIS 4 HB2 -0.00 -0.02 0.00 -0.04 3.26 3.20 2jneA10 HIS 4 HB3 -0.01 0.05 -0.04 -0.04 3.20 3.15 2jneA10 HIS 4 HD2 -0.02 0.02 -0.08 -0.04 6.97 6.85 2jneA10 HIS 4 HE1 0.01 -0.05 -0.08 -0.04 7.75 7.58 2jneA10 CYS 5 H 0.05 0.22 0.17 -0.55 8.50 8.39 2jneA10 CYS 5 HA 0.04 0.15 0.52 -0.75 4.58 4.54 2jneA10 CYS 5 HB2 0.02 -0.09 -0.90 -0.04 2.97 1.96 2jneA10 CYS 5 HB3 0.02 -0.06 -0.11 -0.04 2.97 2.79 2jneA10 PRO 6 HA 0.02 0.15 0.44 -0.51 4.44 4.54 2jneA10 PRO 6 HB2 0.01 0.05 -0.03 -0.04 2.28 2.27 2jneA10 PRO 6 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 2jneA10 PRO 6 HG2 0.01 -0.06 0.10 -0.04 2.03 2.03 2jneA10 PRO 6 HG3 0.01 0.08 0.07 -0.04 2.03 2.15 2jneA10 PRO 6 HD2 0.02 0.02 0.17 -0.04 3.68 3.84 2jneA10 PRO 6 HD3 0.03 0.26 0.17 -0.04 3.65 4.06 2jneA10 GLN 7 H 0.01 0.04 -0.11 -0.55 8.47 7.87 2jneA10 GLN 7 HA -0.00 0.23 0.68 -0.75 4.36 4.51 2jneA10 GLN 7 HB2 -0.00 0.03 0.04 -0.04 2.15 2.18 2jneA10 GLN 7 HB3 -0.00 -0.13 0.13 -0.04 2.02 1.98 2jneA10 GLN 7 HG2 -0.00 0.02 -0.22 -0.04 2.40 2.15 2jneA10 GLN 7 HG3 -0.00 0.04 -0.01 -0.04 2.39 2.38 2jneA10 GLN 7 HE21 -0.01 0.01 -0.06 -0.04 6.97 6.88 2jneA10 GLN 7 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 2jneA10 CYS 8 H 0.00 0.05 -0.06 -0.55 8.50 7.95 2jneA10 CYS 8 HA 0.02 0.22 0.52 -0.75 4.58 4.58 2jneA10 CYS 8 HB2 0.07 0.03 0.09 -0.04 2.97 3.12 2jneA10 CYS 8 HB3 0.02 0.05 0.04 -0.04 2.97 3.03 2jneA10 GLN 9 H -0.04 0.58 -0.58 -0.55 8.47 7.89 2jneA10 GLN 9 HA -0.03 0.06 0.22 -0.75 4.36 3.86 2jneA10 GLN 9 HB2 -0.10 -0.07 0.00 -0.04 2.15 1.95 2jneA10 GLN 9 HB3 -0.03 0.20 -0.01 -0.04 2.02 2.14 2jneA10 GLN 9 HG2 -0.08 0.12 0.07 -0.04 2.40 2.46 2jneA10 GLN 9 HG3 -0.22 -0.07 0.11 -0.04 2.39 2.17 2jneA10 GLN 9 HE21 -0.03 0.15 0.06 -0.04 6.97 7.11 2jneA10 GLN 9 HE22 -0.02 -0.06 0.03 -0.04 7.69 7.61 2jneA10 HIS 10 H -0.00 0.01 0.35 -0.55 8.41 8.22 2jneA10 HIS 10 HA -0.16 0.14 0.40 -0.75 4.63 4.26 2jneA10 HIS 10 HB2 -0.04 0.06 -0.00 -0.04 3.26 3.24 2jneA10 HIS 10 HB3 -0.05 -0.27 0.24 -0.04 3.20 3.07 2jneA10 HIS 10 HD2 -0.06 -0.07 0.10 -0.04 6.97 6.89 2jneA10 HIS 10 HE1 -0.02 -0.02 -0.07 -0.04 7.75 7.60 2jneA10 VAL 11 H 0.07 0.09 0.21 -0.55 8.24 8.05 2jneA10 VAL 11 HA 0.01 0.32 0.50 -0.75 4.13 4.20 2jneA10 VAL 11 HB 0.01 -0.22 0.23 -0.04 2.12 2.10 2jneA10 VAL 11 HG13 0.03 0.01 -0.10 -0.04 0.97 0.87 2jneA10 VAL 11 HG23 -0.00 0.03 0.08 -0.04 0.95 1.01 2jneA10 LEU 12 H 0.07 0.80 0.33 -0.55 8.37 9.03 2jneA10 LEU 12 HA 0.04 0.05 0.79 -0.75 4.35 4.48 2jneA10 LEU 12 HB2 0.06 0.01 -0.24 -0.04 1.64 1.43 2jneA10 LEU 12 HB3 0.04 -0.00 -0.31 -0.04 1.64 1.32 2jneA10 LEU 12 HG 0.05 -0.02 -0.36 -0.04 1.64 1.26 2jneA10 LEU 12 HD13 0.04 0.01 -0.42 -0.04 0.93 0.52 2jneA10 LEU 12 HD23 0.04 -0.00 -0.37 -0.04 0.89 0.51 2jneA10 ASP 13 H 0.03 0.71 0.07 -0.55 8.40 8.66 2jneA10 ASP 13 HA 0.02 0.15 0.98 -0.75 4.63 5.02 2jneA10 ASP 13 HB2 0.02 -0.05 -0.00 -0.04 2.71 2.64 2jneA10 ASP 13 HB3 0.02 0.05 0.20 -0.04 2.70 2.93 2jneA10 GLN 14 H 0.01 0.23 0.02 -0.55 8.47 8.19 2jneA10 GLN 14 HA -0.02 0.09 0.71 -0.75 4.36 4.39 2jneA10 GLN 14 HB2 -0.02 -0.04 -0.05 -0.04 2.15 2.00 2jneA10 GLN 14 HB3 -0.02 0.05 0.14 -0.04 2.02 2.15 2jneA10 GLN 14 HG2 -0.14 0.04 -0.27 -0.04 2.40 2.00 2jneA10 GLN 14 HG3 -0.13 -0.03 -0.24 -0.04 2.39 1.95 2jneA10 GLN 14 HE21 -0.07 -0.04 -0.16 -0.04 6.97 6.66 2jneA10 GLN 14 HE22 -0.03 0.03 -0.10 -0.04 7.69 7.55 2jneA10 ASP 15 H -0.00 0.40 0.14 -0.55 8.40 8.39 2jneA10 ASP 15 HA 0.00 0.20 0.72 -0.75 4.63 4.80 2jneA10 ASP 15 HB2 0.01 0.02 -0.02 -0.04 2.71 2.69 2jneA10 ASP 15 HB3 0.03 -0.11 0.23 -0.04 2.70 2.81 2jneA10 ASN 16 H 0.03 0.19 0.09 -0.55 8.53 8.30 2jneA10 ASN 16 HA 0.01 0.24 0.96 -0.75 4.76 5.22 2jneA10 ASN 16 HB2 0.03 0.04 -0.05 -0.04 2.88 2.85 2jneA10 ASN 16 HB3 0.06 -0.01 0.22 -0.04 2.79 3.01 2jneA10 ASN 16 HD21 0.09 -0.04 0.06 -0.04 7.03 7.10 2jneA10 ASN 16 HD22 0.05 0.01 -0.03 -0.04 7.74 7.73 2jneA10 GLY 17 H -0.10 0.27 -0.12 -0.55 8.43 7.93 2jneA10 GLY 17 HA2 -0.19 0.04 0.31 -0.51 4.01 3.66 2jneA10 GLY 17 HA3 -0.16 0.13 0.39 -0.51 4.01 3.87 2jneA10 HIS 18 H 0.03 0.22 -0.81 -0.55 8.41 7.31 2jneA10 HIS 18 HA -0.01 0.20 0.95 -0.75 4.63 5.02 2jneA10 HIS 18 HB2 0.00 -0.04 0.03 -0.04 3.26 3.22 2jneA10 HIS 18 HB3 0.04 0.03 -0.05 -0.04 3.20 3.18 2jneA10 HIS 18 HD2 0.00 0.17 0.10 -0.04 6.97 7.19 2jneA10 HIS 18 HE1 0.03 -0.01 -0.02 -0.04 7.75 7.71 2jneA10 ALA 19 H 0.08 0.55 0.20 -0.55 8.40 8.68 2jneA10 ALA 19 HA 0.03 0.25 1.03 -0.75 4.34 4.90 2jneA10 ALA 19 HB3 -0.00 -0.01 -0.12 -0.04 1.41 1.25 2jneA10 ARG 20 H 0.05 0.48 0.21 -0.55 8.46 8.65 2jneA10 ARG 20 HA 0.11 0.11 1.21 -0.75 4.34 5.01 2jneA10 ARG 20 HB2 0.09 -0.08 -0.00 -0.04 1.90 1.87 2jneA10 ARG 20 HB3 0.05 -0.02 0.09 -0.04 1.80 1.88 2jneA10 ARG 20 HG2 0.07 0.24 -0.18 -0.04 1.67 1.75 2jneA10 ARG 20 HG3 0.16 0.08 -0.13 -0.04 1.67 1.74 2jneA10 ARG 20 HD2 0.05 -0.11 -0.03 -0.04 3.22 3.09 2jneA10 ARG 20 HD3 0.03 -0.07 -0.03 -0.04 3.22 3.11 2jneA10 CYS 21 H 0.06 0.78 0.22 -0.55 8.50 9.01 2jneA10 CYS 21 HA 0.04 0.05 0.64 -0.75 4.58 4.55 2jneA10 CYS 21 HB2 0.02 -0.18 0.01 -0.04 2.97 2.78 2jneA10 CYS 21 HB3 0.03 -0.07 0.03 -0.04 2.97 2.92 2jneA10 ARG 22 H 0.02 0.66 0.29 -0.55 8.46 8.87 2jneA10 ARG 22 HA 0.01 0.23 0.73 -0.75 4.34 4.56 2jneA10 ARG 22 HB2 0.01 -0.14 0.15 -0.04 1.90 1.87 2jneA10 ARG 22 HB3 -0.00 0.04 0.00 -0.04 1.80 1.81 2jneA10 ARG 22 HG2 0.02 -0.04 -0.15 -0.04 1.67 1.46 2jneA10 ARG 22 HG3 0.01 -0.00 -0.07 -0.04 1.67 1.57 2jneA10 ARG 22 HD2 0.02 0.10 -0.17 -0.04 3.22 3.13 2jneA10 ARG 22 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.13 2jneA10 SER 23 H -0.01 0.09 0.19 -0.55 8.46 8.19 2jneA10 SER 23 HA -0.08 0.13 0.32 -0.75 4.49 4.11 2jneA10 SER 23 HB2 -0.23 -0.00 0.13 -0.04 3.95 3.81 2jneA10 SER 23 HB3 -0.17 0.10 0.11 -0.04 3.93 3.93 2jneA10 CYS 24 H -0.06 -0.04 -0.11 -0.55 8.50 7.74 2jneA10 CYS 24 HA -0.15 0.21 0.59 -0.75 4.58 4.48 2jneA10 CYS 24 HB2 0.01 -0.02 -0.01 -0.04 2.97 2.90 2jneA10 CYS 24 HB3 -0.01 0.07 -0.01 -0.04 2.97 2.98 2jneA10 GLY 25 H -0.01 -0.11 -0.40 -0.55 8.43 7.37 2jneA10 GLY 25 HA2 0.02 0.26 0.18 -0.51 4.01 3.96 2jneA10 GLY 25 HA3 0.01 0.17 0.45 -0.51 4.01 4.14 2jneA10 GLU 26 H 0.01 -0.02 -0.32 -0.55 8.60 7.72 2jneA10 GLU 26 HA -0.01 0.10 0.35 -0.75 4.29 3.97 2jneA10 GLU 26 HB2 -0.04 -0.08 -0.06 -0.04 2.09 1.87 2jneA10 GLU 26 HB3 -0.16 0.06 0.05 -0.04 1.99 1.90 2jneA10 GLU 26 HG2 -0.06 0.00 -0.01 -0.04 2.34 2.24 2jneA10 GLU 26 HG3 -0.04 0.08 -0.02 -0.04 2.34 2.32 2jneA10 PHE 27 H -0.45 0.17 0.20 -0.55 8.34 7.71 2jneA10 PHE 27 HA 0.02 0.13 1.11 -0.75 4.62 5.12 2jneA10 PHE 27 HB2 0.01 0.01 -0.04 -0.04 3.15 3.08 2jneA10 PHE 27 HB3 -0.00 0.08 0.02 -0.04 3.06 3.11 2jneA10 PHE 27 HD2 0.01 0.04 -0.05 -0.04 7.28 7.23 2jneA10 PHE 27 HE2 0.00 0.01 0.02 -0.04 7.38 7.37 2jneA10 PHE 27 HZ -0.00 0.00 0.02 -0.04 7.32 7.31 2jneA10 ILE 28 H 0.12 0.78 0.30 -0.55 8.25 8.90 2jneA10 ILE 28 HA 0.00 0.14 1.00 -0.75 4.18 4.57 2jneA10 ILE 28 HB 0.04 0.04 0.09 -0.04 1.89 2.02 2jneA10 ILE 28 HG12 -0.03 0.04 -0.15 -0.04 1.49 1.30 2jneA10 ILE 28 HG13 0.00 -0.06 -0.30 -0.04 1.21 0.81 2jneA10 ILE 28 HG23 0.02 0.03 -0.07 -0.04 0.93 0.86 2jneA10 ILE 28 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.74 2jneA10 GLU 29 H 0.08 0.19 0.19 -0.55 8.60 8.51 2jneA10 GLU 29 HA 0.13 0.11 0.85 -0.75 4.29 4.62 2jneA10 GLU 29 HB2 0.09 0.08 0.12 -0.04 2.09 2.34 2jneA10 GLU 29 HB3 0.10 0.04 0.08 -0.04 1.99 2.17 2jneA10 GLU 29 HG2 0.20 -0.03 -0.01 -0.04 2.34 2.46 2jneA10 GLU 29 HG3 0.16 0.02 0.02 -0.04 2.34 2.50 2jneA10 MET 30 H -0.01 0.27 0.25 -0.55 8.47 8.43 2jneA10 MET 30 HA 0.05 0.11 1.06 -0.75 4.52 4.98 2jneA10 MET 30 HB2 -0.11 0.05 0.01 -0.04 2.15 2.06 2jneA10 MET 30 HB3 0.05 0.10 -0.01 -0.04 2.03 2.13 2jneA10 MET 30 HG2 0.01 0.03 -0.29 -0.04 2.63 2.33 2jneA10 MET 30 HG3 -0.03 -0.03 -0.33 -0.04 2.56 2.13 2jneA10 MET 30 HE3 0.07 -0.00 -0.28 -0.04 2.10 1.84 2jneA10 LYS 31 H 0.10 0.73 0.08 -0.55 8.42 8.78 2jneA10 LYS 31 HA 0.11 0.13 0.83 -0.75 4.32 4.63 2jneA10 LYS 31 HB2 0.06 -0.02 -0.19 -0.04 1.87 1.68 2jneA10 LYS 31 HB3 0.07 0.00 -0.10 -0.04 1.79 1.72 2jneA10 LYS 31 HG2 0.05 0.04 -0.27 -0.04 1.46 1.25 2jneA10 LYS 31 HG3 0.07 -0.01 -0.00 -0.04 1.46 1.47 2jneA10 LYS 31 HD2 0.05 0.02 -0.09 -0.04 1.69 1.62 2jneA10 LYS 31 HD3 0.05 0.00 -0.05 -0.04 1.68 1.64 2jneA10 LYS 31 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.95 2jneA10 LYS 31 HE3 0.05 0.03 -0.03 -0.04 2.99 2.99 2jneA10 ALA 32 H 0.10 0.16 0.14 -0.55 8.40 8.25 2jneA10 ALA 32 HA -0.20 0.21 0.64 -0.75 4.34 4.24 2jneA10 ALA 32 HB3 -0.24 -0.00 -0.01 -0.04 1.41 1.11 2jneA10 LEU 33 H -0.21 0.86 0.28 -0.55 8.37 8.76 2jneA10 LEU 33 HA -0.05 0.10 0.62 -0.75 4.35 4.26 2jneA10 LEU 33 HB2 -0.07 0.02 -0.09 -0.04 1.64 1.46 2jneA10 LEU 33 HB3 0.01 0.07 -0.40 -0.04 1.64 1.28 2jneA10 LEU 33 HG 0.02 0.00 -0.32 -0.04 1.64 1.30 2jneA10 LEU 33 HD13 0.13 0.03 -0.12 -0.04 0.93 0.93 2jneA10 LEU 33 HD23 0.04 0.02 -0.31 -0.04 0.89 0.60 2jneA10 CYS 34 H -0.05 0.82 0.01 -0.55 8.50 8.72 2jneA10 CYS 34 HA -0.15 0.10 0.53 -0.75 4.58 4.30 2jneA10 CYS 34 HB2 -0.04 0.05 -0.02 -0.04 2.97 2.91 2jneA10 CYS 34 HB3 -0.01 -0.06 0.10 -0.04 2.97 2.96 2jneA10 PRO 35 HA -0.36 0.10 0.20 -0.51 4.44 3.87 2jneA10 PRO 35 HB2 -0.15 -0.03 0.07 -0.04 2.28 2.13 2jneA10 PRO 35 HB3 -0.17 0.06 0.07 -0.04 2.02 1.94 2jneA10 PRO 35 HG2 -0.15 0.16 0.17 -0.04 2.03 2.17 2jneA10 PRO 35 HG3 -0.19 0.03 0.14 -0.04 2.03 1.98 2jneA10 PRO 35 HD2 -0.15 0.03 0.19 -0.04 3.68 3.71 2jneA10 PRO 35 HD3 -0.20 0.16 0.40 -0.04 3.65 3.97 2jneA10 ASP 36 H -0.15 0.04 -0.23 -0.55 8.40 7.51 2jneA10 ASP 36 HA -0.09 0.12 0.38 -0.75 4.63 4.28 2jneA10 ASP 36 HB2 -0.16 0.07 -0.01 -0.04 2.71 2.56 2jneA10 ASP 36 HB3 -0.20 0.04 0.07 -0.04 2.70 2.57 2jneA10 CYS 37 H 0.01 0.03 -0.03 -0.55 8.50 7.96 2jneA10 CYS 37 HA 0.02 0.14 0.42 -0.75 4.58 4.40 2jneA10 CYS 37 HB2 -0.03 0.04 0.03 -0.04 2.97 2.96 2jneA10 CYS 37 HB3 -0.07 0.03 0.03 -0.04 2.97 2.92 2jneA10 HIS 38 H -0.03 0.28 -0.50 -0.55 8.41 7.61 2jneA10 HIS 38 HA -0.03 0.07 0.06 -0.75 4.63 3.98 2jneA10 HIS 38 HB2 -0.01 0.07 -0.43 -0.04 3.26 2.85 2jneA10 HIS 38 HB3 -0.00 -0.02 0.10 -0.04 3.20 3.23 2jneA10 HIS 38 HD2 -0.02 -0.05 -0.03 -0.04 6.97 6.82 2jneA10 HIS 38 HE1 -0.02 -0.04 -0.02 -0.04 7.75 7.62 2jneA10 GLN 39 H 0.06 -0.06 -0.53 -0.55 8.47 7.40 2jneA10 GLN 39 HA 0.07 0.23 0.87 -0.75 4.36 4.78 2jneA10 GLN 39 HB2 0.12 -0.10 -0.04 -0.04 2.15 2.09 2jneA10 GLN 39 HB3 0.08 0.06 0.05 -0.04 2.02 2.17 2jneA10 GLN 39 HG2 0.07 -0.00 -0.01 -0.04 2.40 2.42 2jneA10 GLN 39 HG3 0.10 0.19 -0.20 -0.04 2.39 2.43 2jneA10 GLN 39 HE21 0.10 0.07 -0.01 -0.04 6.97 7.09 2jneA10 GLN 39 HE22 0.19 -0.05 0.00 -0.04 7.69 7.79 2jneA10 PRO 40 HA 0.02 0.26 0.48 -0.51 4.44 4.70 2jneA10 PRO 40 HB2 0.06 0.07 -0.01 -0.04 2.28 2.36 2jneA10 PRO 40 HB3 0.05 0.01 0.09 -0.04 2.02 2.13 2jneA10 PRO 40 HG2 0.04 0.02 0.05 -0.04 2.03 2.09 2jneA10 PRO 40 HG3 0.04 0.03 0.06 -0.04 2.03 2.13 2jneA10 PRO 40 HD2 0.05 0.09 0.21 -0.04 3.68 3.98 2jneA10 PRO 40 HD3 0.05 0.17 0.18 -0.04 3.65 4.00 2jneA10 LEU 41 H 0.05 0.45 0.25 -0.55 8.37 8.56 2jneA10 LEU 41 HA 0.06 0.12 0.84 -0.75 4.35 4.61 2jneA10 LEU 41 HB2 0.14 0.01 -0.07 -0.04 1.64 1.67 2jneA10 LEU 41 HB3 0.22 -0.05 -0.20 -0.04 1.64 1.56 2jneA10 LEU 41 HG -0.06 0.01 -0.36 -0.04 1.64 1.19 2jneA10 LEU 41 HD13 -0.15 -0.01 -0.28 -0.04 0.93 0.46 2jneA10 LEU 41 HD23 -0.02 0.00 -0.28 -0.04 0.89 0.55 2jneA10 GLN 42 H 0.14 0.69 0.37 -0.55 8.47 9.12 2jneA10 GLN 42 HA 0.11 0.11 0.69 -0.75 4.36 4.52 2jneA10 GLN 42 HB2 0.18 0.02 0.15 -0.04 2.15 2.45 2jneA10 GLN 42 HB3 0.31 -0.00 0.27 -0.04 2.02 2.56 2jneA10 GLN 42 HG2 0.15 -0.03 -0.04 -0.04 2.40 2.43 2jneA10 GLN 42 HG3 0.10 -0.04 -0.36 -0.04 2.39 2.05 2jneA10 GLN 42 HE21 0.02 -0.01 -0.13 -0.04 6.97 6.81 2jneA10 GLN 42 HE22 0.03 0.01 0.01 -0.04 7.69 7.69 2jneA10 VAL 43 H 0.08 0.21 0.22 -0.55 8.24 8.20 2jneA10 VAL 43 HA -0.24 0.15 0.63 -0.75 4.13 3.92 2jneA10 VAL 43 HB -0.00 -0.02 0.21 -0.04 2.12 2.27 2jneA10 VAL 43 HG13 -0.17 -0.00 -0.13 -0.04 0.97 0.62 2jneA10 VAL 43 HG23 0.15 0.03 0.07 -0.04 0.95 1.16 2jneA10 LEU 44 H -0.16 0.74 0.35 -0.55 8.37 8.75 2jneA10 LEU 44 HA -0.04 0.12 0.59 -0.75 4.35 4.27 2jneA10 LEU 44 HB2 -0.05 -0.18 0.17 -0.04 1.64 1.53 2jneA10 LEU 44 HB3 -0.04 0.02 -0.00 -0.04 1.64 1.58 2jneA10 LEU 44 HG 0.06 0.10 -0.07 -0.04 1.64 1.69 2jneA10 LEU 44 HD13 0.02 -0.03 -0.13 -0.04 0.93 0.75 2jneA10 LEU 44 HD23 -0.04 0.01 -0.14 -0.04 0.89 0.68 2jneA10 LYS 45 H -0.04 0.34 0.12 -0.55 8.42 8.29 2jneA10 LYS 45 HA -0.04 0.11 0.85 -0.75 4.32 4.49 2jneA10 LYS 45 HB2 -0.02 -0.01 0.08 -0.04 1.87 1.87 2jneA10 LYS 45 HB3 -0.02 -0.01 0.24 -0.04 1.79 1.96 2jneA10 LYS 45 HG2 -0.01 0.04 -0.07 -0.04 1.46 1.38 2jneA10 LYS 45 HG3 -0.01 -0.00 0.01 -0.04 1.46 1.42 2jneA10 LYS 45 HD2 -0.00 -0.01 0.05 -0.04 1.69 1.68 2jneA10 LYS 45 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 2jneA10 LYS 45 HE2 0.00 -0.00 0.02 -0.04 2.99 2.96 2jneA10 LYS 45 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 2jneA10 ALA 46 H -0.03 0.68 0.23 -0.55 8.40 8.74 2jneA10 ALA 46 HA -0.02 0.16 0.72 -0.75 4.34 4.45 2jneA10 ALA 46 HB3 -0.02 -0.02 0.05 -0.04 1.41 1.38 2jneA10 CYS 47 H -0.02 0.15 0.10 -0.55 8.50 8.19 2jneA10 CYS 47 HA -0.01 0.12 0.50 -0.75 4.58 4.43 2jneA10 CYS 47 HB2 -0.01 -0.01 0.24 -0.04 2.97 3.15 2jneA10 CYS 47 HB3 -0.01 0.05 0.11 -0.04 2.97 3.07 2jneA10 GLY 48 H -0.01 0.44 0.25 -0.55 8.43 8.57 2jneA10 GLY 48 HA2 -0.00 0.02 0.32 -0.51 4.01 3.83 2jneA10 GLY 48 HA3 -0.00 0.13 0.49 -0.51 4.01 4.12 2jneA10 ALA 49 H -0.01 0.09 -0.80 -0.55 8.40 7.13 2jneA10 ALA 49 HA -0.00 0.20 0.91 -0.75 4.34 4.69 2jneA10 ALA 49 HB3 -0.01 0.00 -0.12 -0.04 1.41 1.24 2jneA10 VAL 50 H -0.01 0.23 0.10 -0.55 8.24 8.01 2jneA10 VAL 50 HA -0.07 0.52 1.13 -0.75 4.13 4.96 2jneA10 VAL 50 HB -0.03 -0.02 0.12 -0.04 2.12 2.15 2jneA10 VAL 50 HG13 -0.14 -0.00 -0.17 -0.04 0.97 0.61 2jneA10 VAL 50 HG23 -0.02 -0.01 -0.16 -0.04 0.95 0.72 2jneA10 ASP 51 H -0.11 0.43 0.25 -0.55 8.40 8.41 2jneA10 ASP 51 HA -0.04 0.22 0.90 -0.75 4.63 4.97 2jneA10 ASP 51 HB2 0.00 0.01 -0.18 -0.04 2.71 2.50 2jneA10 ASP 51 HB3 0.02 -0.00 -0.03 -0.04 2.70 2.65 2jneA10 TYR 52 H 0.16 0.22 0.17 -0.55 8.29 8.28 2jneA10 TYR 52 HA 0.08 0.31 1.02 -0.75 4.56 5.22 2jneA10 TYR 52 HB2 0.03 0.05 0.06 -0.04 3.06 3.16 2jneA10 TYR 52 HB3 0.02 -0.00 -0.15 -0.04 2.98 2.80 2jneA10 TYR 52 HD2 0.05 -0.03 -0.18 -0.04 7.15 6.95 2jneA10 TYR 52 HE2 0.10 0.02 -0.07 -0.04 6.85 6.86 2jneA10 PHE 53 H 0.25 0.76 0.28 -0.55 8.34 9.07 2jneA10 PHE 53 HA 0.06 0.11 0.89 -0.75 4.62 4.94 2jneA10 PHE 53 HB2 0.03 -0.00 -0.06 -0.04 3.15 3.07 2jneA10 PHE 53 HB3 0.03 0.05 0.10 -0.04 3.06 3.20 2jneA10 PHE 53 HD2 0.03 -0.03 -0.22 -0.04 7.28 7.03 2jneA10 PHE 53 HE2 0.02 -0.02 -0.05 -0.04 7.38 7.29 2jneA10 PHE 53 HZ 0.02 0.01 -0.01 -0.04 7.32 7.30 2jneA10 CYS 54 H -0.45 0.80 0.20 -0.55 8.50 8.51 2jneA10 CYS 54 HA -0.12 0.14 0.68 -0.75 4.58 4.52 2jneA10 CYS 54 HB2 -0.08 0.04 0.00 -0.04 2.97 2.89 2jneA10 CYS 54 HB3 -0.21 -0.07 0.18 -0.04 2.97 2.84 2jneA10 GLN 55 H -0.06 0.32 0.21 -0.55 8.47 8.39 2jneA10 GLN 55 HA -0.01 -0.04 0.62 -0.75 4.36 4.17 2jneA10 GLN 55 HB2 0.21 -0.00 0.14 -0.04 2.15 2.46 2jneA10 GLN 55 HB3 0.07 0.08 0.17 -0.04 2.02 2.30 2jneA10 GLN 55 HG2 0.42 -0.04 0.00 -0.04 2.40 2.74 2jneA10 GLN 55 HG3 0.16 0.03 0.00 -0.04 2.39 2.53 2jneA10 GLN 55 HE21 0.16 -0.02 -0.03 -0.04 6.97 7.04 2jneA10 GLN 55 HE22 0.06 0.03 -0.07 -0.04 7.69 7.68 2jneA10 HIS 56 H -0.03 0.07 0.28 -0.55 8.41 8.19 2jneA10 HIS 56 HA -0.08 0.07 0.43 -0.75 4.63 4.30 2jneA10 HIS 56 HB2 -0.12 0.32 -0.33 -0.04 3.26 3.10 2jneA10 HIS 56 HB3 -0.29 -0.07 -0.35 -0.04 3.20 2.45 2jneA10 HIS 56 HD2 -0.05 0.01 -0.03 -0.04 6.97 6.87 2jneA10 HIS 56 HE1 -0.05 -0.01 0.02 -0.04 7.75 7.67 2jneA10 GLY 57 H -0.18 0.26 0.26 -0.55 8.43 8.23 2jneA10 GLY 57 HA2 -0.03 -0.03 0.35 -0.51 4.01 3.79 2jneA10 GLY 57 HA3 -0.07 0.28 0.97 -0.51 4.01 4.68 2jneA10 HIS 58 H -0.22 0.12 0.33 -0.55 8.41 8.10 2jneA10 HIS 58 HA -0.07 0.23 0.80 -0.75 4.63 4.83 2jneA10 HIS 58 HB2 -0.16 -0.04 0.03 -0.04 3.26 3.06 2jneA10 HIS 58 HB3 -0.10 0.01 0.08 -0.04 3.20 3.14 2jneA10 HIS 58 HD2 -0.08 0.14 0.13 -0.04 6.97 7.11 2jneA10 HIS 58 HE1 -0.18 -0.04 -0.07 -0.04 7.75 7.41 2jneA10 GLY 59 H -0.24 -0.10 0.25 -0.55 8.43 7.79 2jneA10 GLY 59 HA2 0.21 0.01 0.36 -0.51 4.01 4.07 2jneA10 GLY 59 HA3 0.07 0.21 0.69 -0.51 4.01 4.47 2jneA10 LEU 60 H 0.15 0.13 0.20 -0.55 8.37 8.30 2jneA10 LEU 60 HA 0.14 0.05 0.82 -0.75 4.35 4.61 2jneA10 LEU 60 HB2 0.12 -0.00 0.11 -0.04 1.64 1.82 2jneA10 LEU 60 HB3 0.12 0.07 0.05 -0.04 1.64 1.84 2jneA10 LEU 60 HG 0.32 -0.02 -0.09 -0.04 1.64 1.80 2jneA10 LEU 60 HD13 0.25 -0.03 0.00 -0.04 0.93 1.11 2jneA10 LEU 60 HD23 0.09 0.00 -0.05 -0.04 0.89 0.89 2jneA10 ILE 61 H 0.09 0.65 0.35 -0.55 8.25 8.79 2jneA10 ILE 61 HA -0.00 0.19 0.89 -0.75 4.18 4.50 2jneA10 ILE 61 HB -0.01 -0.03 -0.08 -0.04 1.89 1.73 2jneA10 ILE 61 HG12 -0.03 -0.04 -0.29 -0.04 1.49 1.09 2jneA10 ILE 61 HG13 -0.05 -0.05 -0.13 -0.04 1.21 0.94 2jneA10 ILE 61 HG23 -0.08 0.04 -0.13 -0.04 0.93 0.72 2jneA10 ILE 61 HD13 -0.06 0.06 -0.15 -0.04 0.88 0.70 2jneA10 SER 62 H -0.01 0.19 0.10 -0.55 8.46 8.20 2jneA10 SER 62 HA 0.04 0.07 0.60 -0.75 4.49 4.45 2jneA10 SER 62 HB2 -0.02 0.03 0.15 -0.04 3.95 4.07 2jneA10 SER 62 HB3 0.01 -0.01 0.06 -0.04 3.93 3.94 2jneA10 LYS 63 H 0.08 0.20 0.24 -0.55 8.42 8.39 2jneA10 LYS 63 HA -0.06 0.11 0.24 -0.75 4.32 3.85 2jneA10 LYS 63 HB2 0.25 0.05 0.10 -0.04 1.87 2.23 2jneA10 LYS 63 HB3 0.44 0.00 0.10 -0.04 1.79 2.29 2jneA10 LYS 63 HG2 0.13 -0.08 0.19 -0.04 1.46 1.66 2jneA10 LYS 63 HG3 0.14 0.04 -0.03 -0.04 1.46 1.57 2jneA10 LYS 63 HD2 0.20 0.03 0.04 -0.04 1.69 1.93 2jneA10 LYS 63 HD3 0.23 -0.06 0.13 -0.04 1.68 1.94 2jneA10 LYS 63 HE2 0.08 -0.01 0.05 -0.04 2.99 3.07 2jneA10 LYS 63 HE3 0.07 0.14 0.11 -0.04 2.99 3.27 2jneA10 LYS 64 H 0.03 0.01 -0.43 -0.55 8.42 7.48 2jneA10 LYS 64 HA 0.09 0.27 0.89 -0.75 4.32 4.81 2jneA10 LYS 64 HB2 0.03 -0.05 0.02 -0.04 1.87 1.83 2jneA10 LYS 64 HB3 0.04 0.06 0.15 -0.04 1.79 1.99 2jneA10 LYS 64 HG2 0.07 0.09 0.01 -0.04 1.46 1.60 2jneA10 LYS 64 HG3 0.07 -0.09 -0.08 -0.04 1.46 1.31 2jneA10 LYS 64 HD2 0.04 0.02 0.01 -0.04 1.69 1.72 2jneA10 LYS 64 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 2jneA10 LYS 64 HE2 0.03 -0.00 0.04 -0.04 2.99 3.01 2jneA10 LYS 64 HE3 0.04 0.04 0.04 -0.04 2.99 3.07 2jneA10 ARG 65 H -0.05 0.40 -0.28 -0.55 8.46 7.98 2jneA10 ARG 65 HA -0.05 0.23 0.83 -0.75 4.34 4.59 2jneA10 ARG 65 HB2 -0.03 -0.12 -0.07 -0.04 1.90 1.63 2jneA10 ARG 65 HB3 -0.06 0.01 0.10 -0.04 1.80 1.80 2jneA10 ARG 65 HG2 -0.07 -0.00 0.15 -0.04 1.67 1.71 2jneA10 ARG 65 HG3 -0.04 0.06 0.08 -0.04 1.67 1.72 2jneA10 ARG 65 HD2 -0.03 -0.03 0.01 -0.04 3.22 3.14 2jneA10 ARG 65 HD3 -0.05 -0.05 0.05 -0.04 3.22 3.14 2jneA10 VAL 66 H -0.19 0.06 -0.26 -0.55 8.24 7.30 2jneA10 VAL 66 HA -0.27 0.13 0.67 -0.75 4.13 3.91 2jneA10 VAL 66 HB -0.35 -0.03 -0.13 -0.04 2.12 1.57 2jneA10 VAL 66 HG13 -1.00 0.01 -0.18 -0.04 0.97 -0.24 2jneA10 VAL 66 HG23 -0.52 0.01 -0.21 -0.04 0.95 0.20 2jneA10 GLU 67 H -0.33 0.46 0.21 -0.55 8.60 8.39 2jneA10 GLU 67 HA -0.19 0.13 0.78 -0.75 4.29 4.24 2jneA10 GLU 67 HB2 -0.19 -0.01 0.02 -0.04 2.09 1.87 2jneA10 GLU 67 HB3 -0.21 0.03 0.07 -0.04 1.99 1.84 2jneA10 GLU 67 HG2 -0.04 -0.00 -0.33 -0.04 2.34 1.93 2jneA10 GLU 67 HG3 -0.05 0.01 -0.04 -0.04 2.34 2.22 2jneA10 PHE 68 H -0.03 0.20 0.12 -0.55 8.34 8.09 2jneA10 PHE 68 HA -0.05 0.25 0.86 -0.75 4.62 4.92 2jneA10 PHE 68 HB2 -0.03 -0.02 0.06 -0.04 3.15 3.13 2jneA10 PHE 68 HB3 -0.03 0.02 -0.10 -0.04 3.06 2.91 2jneA10 PHE 68 HD2 -0.06 0.03 -0.23 -0.04 7.28 6.98 2jneA10 PHE 68 HE2 -0.13 0.01 -0.07 -0.04 7.38 7.14 2jneA10 PHE 68 HZ -0.14 0.03 -0.02 -0.04 7.32 7.15 2jneA10 VAL 69 H 0.13 0.72 0.31 -0.55 8.24 8.86 2jneA10 VAL 69 HA 0.07 0.19 0.84 -0.75 4.13 4.48 2jneA10 VAL 69 HB 0.05 -0.10 0.17 -0.04 2.12 2.20 2jneA10 VAL 69 HG13 0.06 0.01 -0.20 -0.04 0.97 0.80 2jneA10 VAL 69 HG23 0.06 0.08 -0.10 -0.04 0.95 0.94 2jneA10 LEU 70 H 0.04 0.13 0.15 -0.55 8.37 8.15 2jneA10 LEU 70 HA 0.04 0.15 0.62 -0.75 4.35 4.41 2jneA10 LEU 70 HB2 0.03 -0.01 0.12 -0.04 1.64 1.74 2jneA10 LEU 70 HB3 0.02 0.04 0.07 -0.04 1.64 1.73 2jneA10 LEU 70 HG 0.03 -0.02 0.05 -0.04 1.64 1.67 2jneA10 LEU 70 HD13 0.02 0.00 0.03 -0.04 0.93 0.93 2jneA10 LEU 70 HD23 0.03 0.01 -0.05 -0.04 0.89 0.84 2jneA10 ALA 71 H 0.04 0.61 0.23 -0.55 8.40 8.73 2jneA10 ALA 71 HA 0.04 0.24 0.67 -0.75 4.34 4.54 2jneA10 ALA 71 HB3 0.06 -0.01 -0.29 -0.04 1.41 1.12