============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 2 1.000 27.902 -20.898 -2.494 -99.200 -91.000 TRP 4 1.040 27.613 -20.067 -9.284 -99.200 -91.000 TRP6 4 1.020 28.423 -18.658 -10.978 -99.200 -91.000 TYR 13 0.840 13.210 -8.711 -5.443 -99.200 -91.000 HIS 15 0.900 14.725 -10.993 0.708 -99.200 -91.000 TYR 22 0.840 6.251 0.854 -4.785 -99.200 -91.000 HIS 28 0.900 -4.253 6.113 3.651 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jo6A12 MET 1 H 0.06 0.00 -0.04 -0.55 8.47 7.94 1jo6A12 MET 1 HA 0.09 -0.14 0.23 -0.75 4.52 3.95 1jo6A12 MET 1 HB2 0.09 -0.01 0.10 -0.04 2.15 2.28 1jo6A12 MET 1 HB3 0.13 -0.00 0.05 -0.04 2.03 2.17 1jo6A12 MET 1 HG2 0.07 -0.03 0.03 -0.04 2.63 2.66 1jo6A12 MET 1 HG3 0.06 -0.01 0.04 -0.04 2.56 2.60 1jo6A12 MET 1 HE3 0.06 -0.00 -0.06 -0.04 2.10 2.06 1jo6A12 PHE 2 H 0.14 0.05 0.07 -0.55 8.34 8.05 1jo6A12 PHE 2 HA 0.03 0.00 0.39 -0.75 4.62 4.29 1jo6A12 PHE 2 HB2 0.04 -0.01 -0.02 -0.04 3.15 3.12 1jo6A12 PHE 2 HB3 0.05 0.18 -0.48 -0.04 3.06 2.78 1jo6A12 PHE 2 HD2 0.08 0.02 -0.04 -0.04 7.28 7.30 1jo6A12 PHE 2 HE2 0.13 -0.05 -0.06 -0.04 7.38 7.37 1jo6A12 PHE 2 HZ 0.14 -0.04 -0.02 -0.04 7.32 7.36 1jo6A12 ILE 3 H -0.96 0.25 0.19 -0.55 8.25 7.18 1jo6A12 ILE 3 HA -0.52 0.21 0.90 -0.75 4.18 4.02 1jo6A12 ILE 3 HB -0.27 0.00 -0.18 -0.04 1.89 1.40 1jo6A12 ILE 3 HG12 -0.30 -0.02 -0.11 -0.04 1.49 1.03 1jo6A12 ILE 3 HG13 -0.53 -0.29 0.01 -0.04 1.21 0.36 1jo6A12 ILE 3 HG23 -0.28 -0.04 -0.23 -0.04 0.93 0.33 1jo6A12 ILE 3 HD13 -0.29 0.04 0.05 -0.04 0.88 0.63 1jo6A12 TRP 4 H -0.60 0.10 0.16 -0.55 7.97 7.07 1jo6A12 TRP 4 HA -0.14 0.23 0.84 -0.75 4.62 4.79 1jo6A12 TRP 4 HB2 0.08 0.06 0.08 -0.04 3.23 3.40 1jo6A12 TRP 4 HB3 0.14 0.03 -0.02 -0.04 3.23 3.34 1jo6A12 TRP 4 HD1 0.00 0.05 0.02 -0.04 7.22 7.25 1jo6A12 TRP 4 HE1 -0.01 0.02 0.01 -0.04 10.20 10.18 1jo6A12 TRP 4 HE3 -0.00 0.07 -0.27 -0.04 7.59 7.35 1jo6A12 TRP 4 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.39 1jo6A12 TRP 4 HZ3 -0.01 0.03 -0.03 -0.04 7.13 7.09 1jo6A12 TRP 4 HH2 -0.01 0.01 -0.01 -0.04 7.19 7.13 1jo6A12 THR 5 H -0.98 -0.09 0.03 -0.55 8.28 6.70 1jo6A12 THR 5 HA -0.97 0.10 0.33 -0.75 4.39 3.09 1jo6A12 THR 5 HB -0.42 0.10 0.03 -0.04 4.32 3.98 1jo6A12 THR 5 HG23 -0.90 0.01 0.06 -0.04 1.22 0.34 1jo6A12 SER 6 H -0.22 0.07 -0.24 -0.55 8.46 7.52 1jo6A12 SER 6 HA -0.03 0.29 0.77 -0.75 4.49 4.77 1jo6A12 SER 6 HB2 -0.10 -0.00 0.07 -0.04 3.95 3.88 1jo6A12 SER 6 HB3 -0.04 -0.00 0.23 -0.04 3.93 4.07 1jo6A12 GLY 7 H -0.08 0.22 -0.39 -0.55 8.43 7.63 1jo6A12 GLY 7 HA2 -0.02 0.08 0.33 -0.51 4.01 3.89 1jo6A12 GLY 7 HA3 -0.00 0.10 0.39 -0.51 4.01 3.99 1jo6A12 ARG 8 H -0.05 0.89 0.28 -0.55 8.46 9.03 1jo6A12 ARG 8 HA -0.06 0.14 0.99 -0.75 4.34 4.66 1jo6A12 ARG 8 HB2 -0.02 0.06 0.11 -0.04 1.90 2.01 1jo6A12 ARG 8 HB3 -0.03 0.08 0.01 -0.04 1.80 1.82 1jo6A12 ARG 8 HG2 -0.01 0.04 -0.00 -0.04 1.67 1.66 1jo6A12 ARG 8 HG3 0.00 0.01 -0.06 -0.04 1.67 1.58 1jo6A12 ARG 8 HD2 0.00 0.04 0.01 -0.04 3.22 3.23 1jo6A12 ARG 8 HD3 0.01 -0.07 0.02 -0.04 3.22 3.14 1jo6A12 THR 9 H -0.06 0.08 0.11 -0.55 8.28 7.85 1jo6A12 THR 9 HA -0.11 0.29 0.82 -0.75 4.39 4.64 1jo6A12 THR 9 HB -0.10 -0.11 0.18 -0.04 4.32 4.25 1jo6A12 THR 9 HG23 -0.17 0.05 -0.13 -0.04 1.22 0.92 1jo6A12 SER 10 H -0.10 0.20 0.12 -0.55 8.46 8.14 1jo6A12 SER 10 HA -0.04 0.22 0.45 -0.75 4.49 4.37 1jo6A12 SER 10 HB2 -0.13 -0.01 0.10 -0.04 3.95 3.87 1jo6A12 SER 10 HB3 -0.17 0.02 -0.04 -0.04 3.93 3.70 1jo6A12 SER 11 H -0.04 -0.02 -0.48 -0.55 8.46 7.37 1jo6A12 SER 11 HA 0.12 0.06 0.30 -0.75 4.49 4.21 1jo6A12 SER 11 HB2 -0.22 0.04 0.05 -0.04 3.95 3.79 1jo6A12 SER 11 HB3 -0.04 -0.01 0.07 -0.04 3.93 3.91 1jo6A12 SER 12 H -0.04 0.18 -0.74 -0.55 8.46 7.31 1jo6A12 SER 12 HA -0.13 -0.04 0.45 -0.75 4.49 4.02 1jo6A12 SER 12 HB2 -0.01 0.08 0.09 -0.04 3.95 4.07 1jo6A12 SER 12 HB3 -0.00 0.02 0.20 -0.04 3.93 4.10 1jo6A12 TYR 13 H -0.17 0.49 -0.07 -0.55 8.29 7.99 1jo6A12 TYR 13 HA -0.05 0.19 0.93 -0.75 4.56 4.88 1jo6A12 TYR 13 HB2 -0.05 -0.02 0.02 -0.04 3.06 2.97 1jo6A12 TYR 13 HB3 -0.08 0.25 -0.10 -0.04 2.98 3.00 1jo6A12 TYR 13 HD2 -0.10 0.04 -0.15 -0.04 7.15 6.90 1jo6A12 TYR 13 HE2 -0.06 -0.01 -0.00 -0.04 6.85 6.74 1jo6A12 ARG 14 H -1.64 0.12 0.26 -0.55 8.46 6.64 1jo6A12 ARG 14 HA -0.31 0.25 0.78 -0.75 4.34 4.30 1jo6A12 ARG 14 HB2 -1.84 -0.05 0.14 -0.04 1.90 0.11 1jo6A12 ARG 14 HB3 -0.37 0.04 -0.04 -0.04 1.80 1.39 1jo6A12 ARG 14 HG2 -0.10 0.05 0.04 -0.04 1.67 1.62 1jo6A12 ARG 14 HG3 -0.09 -0.01 -0.06 -0.04 1.67 1.48 1jo6A12 ARG 14 HD2 0.28 0.00 -0.01 -0.04 3.22 3.45 1jo6A12 ARG 14 HD3 0.07 -0.03 0.00 -0.04 3.22 3.22 1jo6A12 HIS 15 H -0.36 0.06 0.15 -0.55 8.41 7.72 1jo6A12 HIS 15 HA -0.12 0.07 0.33 -0.75 4.63 4.16 1jo6A12 HIS 15 HB2 -0.08 -0.11 0.11 -0.04 3.26 3.15 1jo6A12 HIS 15 HB3 -0.06 0.02 -0.03 -0.04 3.20 3.09 1jo6A12 HIS 15 HD2 -0.15 -0.02 0.00 -0.04 6.97 6.76 1jo6A12 HIS 15 HE1 -0.00 -0.02 -0.03 -0.04 7.75 7.64 1jo6A12 ASP 16 H 0.02 0.02 -0.26 -0.55 8.40 7.62 1jo6A12 ASP 16 HA 0.01 -0.02 0.27 -0.75 4.63 4.15 1jo6A12 ASP 16 HB2 0.01 -0.11 -0.19 -0.04 2.71 2.37 1jo6A12 ASP 16 HB3 0.01 0.01 0.00 -0.04 2.70 2.69 1jo6A12 GLU 17 H 0.00 0.08 0.21 -0.55 8.60 8.34 1jo6A12 GLU 17 HA -0.00 0.32 0.72 -0.75 4.29 4.58 1jo6A12 GLU 17 HB2 -0.01 -0.03 0.16 -0.04 2.09 2.17 1jo6A12 GLU 17 HB3 -0.01 0.00 -0.02 -0.04 1.99 1.93 1jo6A12 GLU 17 HG2 -0.01 0.07 0.11 -0.04 2.34 2.46 1jo6A12 GLU 17 HG3 -0.02 0.04 0.05 -0.04 2.34 2.37 1jo6A12 LYS 18 H 0.01 0.08 -0.00 -0.55 8.42 7.95 1jo6A12 LYS 18 HA 0.02 0.15 0.54 -0.75 4.32 4.28 1jo6A12 LYS 18 HB2 0.01 -0.00 0.06 -0.04 1.87 1.90 1jo6A12 LYS 18 HB3 0.02 0.05 0.13 -0.04 1.79 1.95 1jo6A12 LYS 18 HG2 0.01 0.04 -0.00 -0.04 1.46 1.47 1jo6A12 LYS 18 HG3 0.00 -0.04 0.00 -0.04 1.46 1.38 1jo6A12 LYS 18 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 1jo6A12 LYS 18 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 1jo6A12 LYS 18 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.95 1jo6A12 LYS 18 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1jo6A12 ARG 19 H 0.03 0.17 -0.98 -0.55 8.46 7.12 1jo6A12 ARG 19 HA 0.05 0.18 0.81 -0.75 4.34 4.62 1jo6A12 ARG 19 HB2 0.01 0.16 -0.14 -0.04 1.90 1.89 1jo6A12 ARG 19 HB3 0.03 0.11 0.04 -0.04 1.80 1.95 1jo6A12 ARG 19 HG2 0.01 -0.02 -0.10 -0.04 1.67 1.52 1jo6A12 ARG 19 HG3 0.01 -0.11 -0.11 -0.04 1.67 1.42 1jo6A12 ARG 19 HD2 0.01 -0.01 0.04 -0.04 3.22 3.22 1jo6A12 ARG 19 HD3 0.01 0.25 0.10 -0.04 3.22 3.54 1jo6A12 ASN 20 H 0.07 0.30 -0.32 -0.55 8.53 8.03 1jo6A12 ASN 20 HA 0.25 0.19 0.94 -0.75 4.76 5.39 1jo6A12 ASN 20 HB2 0.05 0.11 0.02 -0.04 2.88 3.01 1jo6A12 ASN 20 HB3 0.01 0.08 0.16 -0.04 2.79 3.00 1jo6A12 ASN 20 HD21 -0.02 0.04 0.10 -0.04 7.03 7.10 1jo6A12 ASN 20 HD22 -0.04 -0.02 0.06 -0.04 7.74 7.70 1jo6A12 ILE 21 H 0.16 0.10 -0.32 -0.55 8.25 7.64 1jo6A12 ILE 21 HA -0.05 0.27 0.94 -0.75 4.18 4.58 1jo6A12 ILE 21 HB 0.01 -0.02 0.01 -0.04 1.89 1.84 1jo6A12 ILE 21 HG12 0.03 -0.00 0.07 -0.04 1.49 1.54 1jo6A12 ILE 21 HG13 0.06 -0.17 -0.20 -0.04 1.21 0.86 1jo6A12 ILE 21 HG23 -0.01 0.03 -0.03 -0.04 0.93 0.88 1jo6A12 ILE 21 HD13 0.11 -0.01 -0.05 -0.04 0.88 0.89 1jo6A12 TYR 22 H 0.34 0.13 -0.03 -0.55 8.29 8.18 1jo6A12 TYR 22 HA -0.00 0.08 0.39 -0.75 4.56 4.27 1jo6A12 TYR 22 HB2 0.00 0.06 0.04 -0.04 3.06 3.12 1jo6A12 TYR 22 HB3 0.00 0.07 0.11 -0.04 2.98 3.12 1jo6A12 TYR 22 HD2 0.00 -0.04 -0.17 -0.04 7.15 6.90 1jo6A12 TYR 22 HE2 0.01 0.10 0.06 -0.04 6.85 6.98 1jo6A12 GLN 23 H -1.45 0.13 -0.37 -0.55 8.47 6.24 1jo6A12 GLN 23 HA -0.35 0.10 0.36 -0.75 4.36 3.71 1jo6A12 GLN 23 HB2 -1.41 -0.02 0.00 -0.04 2.15 0.68 1jo6A12 GLN 23 HB3 -0.43 0.08 -0.13 -0.04 2.02 1.51 1jo6A12 GLN 23 HG2 -0.16 0.03 0.01 -0.04 2.40 2.24 1jo6A12 GLN 23 HG3 -0.18 -0.00 0.05 -0.04 2.39 2.22 1jo6A12 GLN 23 HE21 -0.07 0.02 -0.01 -0.04 6.97 6.86 1jo6A12 GLN 23 HE22 0.04 0.00 -0.01 -0.04 7.69 7.69 1jo6A12 LYS 24 H -0.20 0.32 -0.84 -0.55 8.42 7.14 1jo6A12 LYS 24 HA -0.10 0.14 0.60 -0.75 4.32 4.21 1jo6A12 LYS 24 HB2 -0.10 -0.00 0.18 -0.04 1.87 1.91 1jo6A12 LYS 24 HB3 -0.08 -0.03 0.16 -0.04 1.79 1.80 1jo6A12 LYS 24 HG2 -0.09 -0.02 -0.02 -0.04 1.46 1.29 1jo6A12 LYS 24 HG3 -0.08 0.02 0.03 -0.04 1.46 1.38 1jo6A12 LYS 24 HD2 -0.06 0.01 0.07 -0.04 1.69 1.67 1jo6A12 LYS 24 HD3 -0.08 -0.02 0.01 -0.04 1.68 1.54 1jo6A12 LYS 24 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.90 1jo6A12 LYS 24 HE3 -0.05 0.05 0.03 -0.04 2.99 2.97 1jo6A12 ILE 25 H -0.05 0.46 0.13 -0.55 8.25 8.24 1jo6A12 ILE 25 HA -0.03 0.05 0.38 -0.75 4.18 3.82 1jo6A12 ILE 25 HB 0.02 0.05 0.12 -0.04 1.89 2.04 1jo6A12 ILE 25 HG12 -0.01 0.01 0.03 -0.04 1.49 1.48 1jo6A12 ILE 25 HG13 -0.04 -0.03 0.09 -0.04 1.21 1.19 1jo6A12 ILE 25 HG23 0.03 -0.00 -0.00 -0.04 0.93 0.91 1jo6A12 ILE 25 HD13 0.02 -0.02 -0.08 -0.04 0.88 0.76 1jo6A12 ARG 26 H -0.01 0.48 -0.21 -0.55 8.46 8.17 1jo6A12 ARG 26 HA 0.03 -0.00 0.33 -0.75 4.34 3.95 1jo6A12 ARG 26 HB2 -0.01 0.14 0.07 -0.04 1.90 2.05 1jo6A12 ARG 26 HB3 0.00 0.03 -0.09 -0.04 1.80 1.71 1jo6A12 ARG 26 HG2 0.04 -0.04 0.05 -0.04 1.67 1.68 1jo6A12 ARG 26 HG3 0.06 0.02 0.03 -0.04 1.67 1.74 1jo6A12 ARG 26 HD2 0.06 -0.02 -0.01 -0.04 3.22 3.21 1jo6A12 ARG 26 HD3 0.05 0.01 -0.03 -0.04 3.22 3.21 1jo6A12 ASP 27 H -0.01 0.44 -0.77 -0.55 8.40 7.51 1jo6A12 ASP 27 HA 0.01 0.03 0.46 -0.75 4.63 4.38 1jo6A12 ASP 27 HB2 -0.03 0.17 0.29 -0.04 2.71 3.10 1jo6A12 ASP 27 HB3 0.02 -0.05 0.00 -0.04 2.70 2.63 1jo6A12 HIS 28 H 0.11 0.68 -0.21 -0.55 8.41 8.45 1jo6A12 HIS 28 HA -0.01 0.08 0.62 -0.75 4.63 4.57 1jo6A12 HIS 28 HB2 -0.01 0.06 0.20 -0.04 3.26 3.46 1jo6A12 HIS 28 HB3 -0.01 -0.03 0.01 -0.04 3.20 3.13 1jo6A12 HIS 28 HD2 -0.00 0.01 -0.04 -0.04 6.97 6.89 1jo6A12 HIS 28 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.68 1jo6A12 ASP 29 H 0.07 0.36 -0.03 -0.55 8.40 8.25 1jo6A12 ASP 29 HA 0.00 -0.05 0.32 -0.75 4.63 4.15 1jo6A12 ASP 29 HB2 0.03 -0.02 0.11 -0.04 2.71 2.80 1jo6A12 ASP 29 HB3 0.02 0.11 -0.05 -0.04 2.70 2.74 1jo6A12 LEU 30 H 0.02 0.21 -0.60 -0.55 8.37 7.45 1jo6A12 LEU 30 HA -0.00 0.03 0.36 -0.75 4.35 3.98 1jo6A12 LEU 30 HB2 0.01 0.20 0.03 -0.04 1.64 1.83 1jo6A12 LEU 30 HB3 0.00 -0.05 0.10 -0.04 1.64 1.64 1jo6A12 LEU 30 HG 0.01 0.29 0.12 -0.04 1.64 2.02 1jo6A12 LEU 30 HD13 0.00 -0.03 0.01 -0.04 0.93 0.87 1jo6A12 LEU 30 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1jo6A12 LEU 31 H -0.04 0.35 -0.89 -0.55 8.37 7.25 1jo6A12 LEU 31 HA -0.04 0.12 0.64 -0.75 4.35 4.32 1jo6A12 LEU 31 HB2 -0.17 0.13 0.24 -0.04 1.64 1.79 1jo6A12 LEU 31 HB3 -0.10 -0.18 0.22 -0.04 1.64 1.54 1jo6A12 LEU 31 HG -0.03 0.07 -0.04 -0.04 1.64 1.60 1jo6A12 LEU 31 HD13 -0.15 0.03 0.12 -0.04 0.93 0.89 1jo6A12 LEU 31 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.82 1jo6A12 ASP 32 H -0.10 -0.12 0.17 -0.55 8.40 7.80 1jo6A12 ASP 32 HA -0.04 0.21 0.67 -0.75 4.63 4.71 1jo6A12 ASP 32 HB2 -0.04 -0.09 -0.20 -0.04 2.71 2.35 1jo6A12 ASP 32 HB3 -0.04 -0.03 -0.11 -0.04 2.70 2.48 1jo6A12 LYS 33 H -0.09 0.02 0.14 -0.55 8.42 7.94 1jo6A12 LYS 33 HA -0.05 0.06 0.22 -0.75 4.32 3.79 1jo6A12 LYS 33 HB2 -0.14 -0.08 0.13 -0.04 1.87 1.74 1jo6A12 LYS 33 HB3 -0.10 0.05 -0.04 -0.04 1.79 1.67 1jo6A12 LYS 33 HG2 -0.04 0.04 0.05 -0.04 1.46 1.47 1jo6A12 LYS 33 HG3 -0.05 -0.03 0.06 -0.04 1.46 1.39 1jo6A12 LYS 33 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.63 1jo6A12 LYS 33 HD3 -0.04 0.01 0.00 -0.04 1.68 1.61 1jo6A12 LYS 33 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 1jo6A12 LYS 33 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.94 1jo6A12 ARG 34 H -0.11 -0.12 -0.82 -0.55 8.46 6.85 1jo6A12 ARG 34 HA -0.02 0.02 0.27 -0.75 4.34 3.85 1jo6A12 ARG 34 HB2 -0.05 0.06 -0.05 -0.04 1.90 1.82 1jo6A12 ARG 34 HB3 -0.00 -0.01 0.02 -0.04 1.80 1.77 1jo6A12 ARG 34 HG2 -0.03 -0.02 -0.13 -0.04 1.67 1.44 1jo6A12 ARG 34 HG3 -0.04 0.01 -0.58 -0.04 1.67 1.03 1jo6A12 ARG 34 HD2 0.04 0.04 -0.09 -0.04 3.22 3.18 1jo6A12 ARG 34 HD3 0.13 -0.01 -0.08 -0.04 3.22 3.22 1jo6A12 LYS 35 H -0.02 0.04 0.02 -0.55 8.42 7.90 1jo6A12 LYS 35 HA -0.00 -0.05 0.35 -0.75 4.32 3.87 1jo6A12 LYS 35 HB2 -0.01 -0.01 0.15 -0.04 1.87 1.96 1jo6A12 LYS 35 HB3 -0.01 0.05 0.10 -0.04 1.79 1.89 1jo6A12 LYS 35 HG2 -0.00 0.00 -0.03 -0.04 1.46 1.38 1jo6A12 LYS 35 HG3 0.00 -0.04 0.05 -0.04 1.46 1.43 1jo6A12 LYS 35 HD2 -0.00 0.03 0.03 -0.04 1.69 1.70 1jo6A12 LYS 35 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.63 1jo6A12 LYS 35 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1jo6A12 LYS 35 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1jo6A12 THR 36 H -0.02 0.31 0.00 -0.55 8.28 8.02 1jo6A12 THR 36 HA -0.01 0.11 0.29 -0.75 4.39 4.02 1jo6A12 THR 36 HB -0.01 0.03 -0.46 -0.04 4.32 3.84 1jo6A12 THR 36 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.07 1jo6A12 VAL 37 H -0.01 0.04 0.09 -0.55 8.24 7.81 1jo6A12 VAL 37 HA -0.02 0.01 0.31 -0.75 4.13 3.67 1jo6A12 VAL 37 HB -0.01 -0.01 0.14 -0.04 2.12 2.20 1jo6A12 VAL 37 HG13 -0.01 0.01 -0.05 -0.04 0.97 0.88 1jo6A12 VAL 37 HG23 -0.01 -0.00 0.10 -0.04 0.95 1.00 1jo6A12 THR 38 H -0.01 -0.00 0.12 -0.55 8.28 7.84 1jo6A12 THR 38 HA -0.01 0.09 0.36 -0.75 4.39 4.08 1jo6A12 THR 38 HB -0.01 -0.00 -0.00 -0.04 4.32 4.26 1jo6A12 THR 38 HG23 -0.01 0.02 0.10 -0.04 1.22 1.29 1jo6A12 ALA 39 H -0.01 0.29 0.26 -0.55 8.40 8.40 1jo6A12 ALA 39 HA -0.00 0.06 0.41 -0.75 4.34 4.04 1jo6A12 ALA 39 HB3 -0.01 0.04 -0.12 -0.04 1.41 1.28 1jo6A12 LEU 40 H -0.00 0.16 0.06 -0.55 8.37 8.04 1jo6A12 LEU 40 HA -0.00 0.15 0.69 -0.75 4.35 4.43 1jo6A12 LEU 40 HB2 -0.00 -0.05 0.18 -0.04 1.64 1.73 1jo6A12 LEU 40 HB3 -0.00 0.07 0.21 -0.04 1.64 1.87 1jo6A12 LEU 40 HG -0.00 -0.05 -0.06 -0.04 1.64 1.49 1jo6A12 LEU 40 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 1jo6A12 LEU 40 HD23 -0.00 0.01 0.01 -0.04 0.89 0.88 1jo6A12 LYS 41 H -0.00 0.35 -0.33 -0.55 8.42 7.89 1jo6A12 LYS 41 HA -0.00 -0.02 0.27 -0.75 4.32 3.82 1jo6A12 LYS 41 HB2 -0.00 -0.06 0.14 -0.04 1.87 1.91 1jo6A12 LYS 41 HB3 -0.00 0.02 0.09 -0.04 1.79 1.85 1jo6A12 LYS 41 HG2 -0.00 -0.03 -0.01 -0.04 1.46 1.38 1jo6A12 LYS 41 HG3 -0.00 0.22 -0.20 -0.04 1.46 1.44 1jo6A12 LYS 41 HD2 -0.00 -0.04 -0.00 -0.04 1.69 1.61 1jo6A12 LYS 41 HD3 -0.00 0.02 0.04 -0.04 1.68 1.69 1jo6A12 LYS 41 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 1jo6A12 LYS 41 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.96 1jo6A12 ALA 42 H -0.00 0.02 0.14 -0.55 8.40 8.02 1jo6A12 ALA 42 HA -0.00 0.09 0.36 -0.75 4.34 4.03 1jo6A12 ALA 42 HB3 0.00 -0.01 0.12 -0.04 1.41 1.49 1jo6A12 GLY 43 H -0.00 0.09 0.03 -0.55 8.43 8.00 1jo6A12 GLY 43 HA2 -0.00 0.15 0.61 -0.51 4.01 4.27 1jo6A12 GLY 43 HA3 -0.00 0.05 0.35 -0.51 4.01 3.90 1jo6A12 GLU 44 H 0.00 0.32 0.03 -0.55 8.60 8.40 1jo6A12 GLU 44 HA 0.00 0.10 0.54 -0.75 4.29 4.17 1jo6A12 GLU 44 HB2 0.00 -0.04 -0.31 -0.04 2.09 1.70 1jo6A12 GLU 44 HB3 0.00 -0.00 -0.07 -0.04 1.99 1.87 1jo6A12 GLU 44 HG2 0.00 -0.03 0.02 -0.04 2.34 2.29 1jo6A12 GLU 44 HG3 0.00 -0.02 0.19 -0.04 2.34 2.46 1jo6A12 ASP 45 H 0.00 0.16 0.04 -0.55 8.40 8.05 1jo6A12 ASP 45 HA 0.00 0.12 0.17 -0.75 4.63 4.16 1jo6A12 ASP 45 HB2 0.00 0.04 0.07 -0.04 2.71 2.78 1jo6A12 ASP 45 HB3 0.00 0.03 0.07 -0.04 2.70 2.76